data__alpha2-Cr2P2O7
loop_
_publ_author_name
'Palatinus, Lukas'
'Dusek, Michal'
'El Bali, Brahim'
'Glaum, Robert'
_publ_contact_author_address
;
Academy of Sciences of the Czech Republic
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czech Republic
;
_publ_contact_author_email       palat@fzu.cz
_publ_contact_author_fax         ?
_publ_contact_author_name        'Lukas Palatinus'
_publ_contact_author_phone       ?
_publ_section_title
;
The incommensurately and commensurately modulated 
crystal structures of chromium(II) diphosphate
;
_publ_section_title_footnote     ' ?'
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           SN5033
_journal_coeditor_name           ?
_journal_coeditor_notes          ' ?'
_journal_date_accepted           2006-03-20
_journal_date_from_coeditor      2006-03-20
_journal_date_printers_final     ?
_journal_date_printers_first     2006-04-25
_journal_date_proofs_in          2006-05-08
_journal_date_proofs_out         2006-05-02
_journal_date_recd_electronic    2006-01-05
_journal_date_to_coeditor        ?
_journal_issue                   04
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              556
_journal_page_last               566
_journal_paper_category          FA
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?
_journal_techeditor_code         B061023
_journal_techeditor_notes        ' ?'
_journal_volume                  62
_journal_year                    2006
_chemical_compound_source        ?
_chemical_formula_iupac          'Cr2 (P2 O7)'
_chemical_formula_moiety         ?
_chemical_formula_structural     'Cr2 (P2 O7)'
_chemical_formula_sum            'Cr2 O7 P2'
_chemical_formula_weight         277.9
_chemical_melting_point          ?
_chemical_name_common            'chromium(II) diphosphate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_ssg_name            C2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_audit_creation_method           'Jana2000 Version : 04/11/2005'
_cell_angle_alpha                90
_cell_angle_beta                 108.6111
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0192
_cell_length_b                   8.4063
_cell_length_c                   4.6264
_cell_measurement_reflns_used    3302
_cell_measurement_temperature    298
_cell_measurement_theta_max      36.03
_cell_measurement_theta_min      4.58
_cell_modulation_dimension       1
_cell_volume                     258.7078
_computing_cell_refinement       'Crysalis CCD (Oxford diffraction, 2004)'
_computing_data_collection       'Crysalis CCD (Oxford diffraction, 2004)'
_computing_data_reduction        'Crysalis CCD (Oxford diffraction, 2004)'
_computing_molecular_graphics    '(Diamond; Brandenburg et al., 2005)'
_computing_publication_material  '(Jana2000; Petricek et al., 2000)'
_computing_structure_refinement  '(Jana2000; Petricek et al., 2000)'
_computing_structure_solution    '(BayMEM; van Smaalen et al., 2003)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max ?
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0077
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_index_m_1_max 4
_diffrn_reflns_limit_index_m_1_min -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            20404
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program Crysalis RED 
(Oxford diffraction, 2004). The same program was used for indexing of the 
crystal shape, its refinement, absorption correction and data scaling. 
;
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    4.799
_exptl_absorpt_correction_T_max  0.67729
_exptl_absorpt_correction_T_min  0.43451
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta
Analytical numeric absorption correction using a multifaceted crystal
model.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.5667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       column
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       0.059(10)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.53
_refine_ls_goodness_of_fit_ref   1.61
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     ?
_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_gt       ?
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.0070
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                1433
_reflns_number_total             2409
_reflns_threshold_expression     I>3\s(I)
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
5 -x,-y,-z
6 x,-y,z
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z
loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4
2 -x1,x2,-x3,1/2-x4
3 -x1,-x2,-x3,-x4
4 x1,-x2,x3,1/2+x4
5 1/2+x1,1/2+x2,x3,x4
6 1/2-x1,1/2+x2,-x3,1/2-x4
7 1/2-x1,1/2-x2,-x3,-x4
8 1/2+x1,1/2-x2,x3,1/2+x4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.8028(13) -0.0194(14) 0.5834(10) Uani 0.0059(2) 8 1 d . . .
P(a) P 0.790(3) -0.015(2) 0.574(4) Uani 0.007(3) 8 0.5 d . . .
P(b) P 0.820(2) 0.0057(19) 0.589(4) Uani 0.003(2) 4 1 d . . .
O1 O 0.6374(2) 0 0.2773(3) Uani 0.0087(4) 4 1 d . . .
O2 O 1 -0.0643(3) 0.5 Uani 0.0176(6) 4 1 d . . .
O2(a) O 1.0004(13) -0.0540(9) 0.531(2) Uani 0.026(3) 8 0.5 d . . .
O3 O 0.80616(16) -0.14655(13) 0.7588(3) Uani 0.0129(4) 8 1 d . . .
O3(a) O 0.8427(15) -0.1478(14) 0.732(3) Uani 0.029(4) 8 0.5 d . . .
O3(b) O 0.7616(11) -0.1500(12) 0.772(2) Uani 0.001(2) 8 0.5 d . . .
Cr Cr 0.5 -0.18787(7) 0 Uani 0.00773(16) 4 1 d . . .
Cr(a) Cr 0.4743(10) -0.1898(3) 0.019(2) Uani 0.0113(14) 8 0.5 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P P 0.0056(4) 0.0059(4) 0.0047(4) -0.0003(3) -0.0004(3) 0.0001(3)
P(a) P 0.000(5) 0.007(4) 0.015(3) -0.006(3) 0.003(3) -0.014(2)
P(b) P -0.008(3) 0.002(4) 0.008(2) -0.004(3) -0.0098(19) -0.003(3)
O1 O 0.0098(7) 0.0060(6) 0.0082(7) 0 -0.0002(6) 0
O2 O 0.0086(9) 0.0231(11) 0.0231(10) 0 0.0079(7) 0
O2(a) O 0.010(3) 0.054(7) 0.022(4) 0.000(5) 0.015(3) -0.011(5)
O3 O 0.0149(6) 0.0099(5) 0.0112(5) 0.0026(4) 0.0004(4) 0.0026(4)
O3(a) O 0.036(7) 0.012(5) 0.020(5) 0.012(6) -0.019(5) -0.005(4)
O3(b) O -0.003(4) 0.004(3) 0.000(3) 0.005(3) -0.004(3) -0.002(2)
Cr Cr 0.0083(2) 0.0047(2) 0.0072(2) 0 -0.00176(16) 0
Cr(a) Cr 0.014(3) 0.0036(7) 0.012(2) -0.0017(8) -0.0015(17) 0.0007(9)
loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
P x 1 0.0013(13) -0.010(2)
P y 1 0.0044(14) -0.008(2)
P z 1 0.0061(10) 0.0052(17)
P x 2 0.0023(10) 0.0019(12)
P y 2 0.0062(12) 0.0051(14)
P z 2 0.0014(8) 0.0030(9)
O1 x 1 0 0
O1 y 1 -0.00141(15) 0.00644(15)
O1 z 1 0 0
O1 x 2 0.00170(16) -0.00539(17)
O1 y 2 0 0
O1 z 2 -0.0017(2) 0.0004(2)
O2 x 1 0.0062(3) 0
O2 y 1 0 0.0109(3)
O2 z 1 0.0439(4) 0
O3 x 1 -0.01704(17) 0.00896(19)
O3 y 1 -0.00273(13) -0.00236(16)
O3 z 1 0.0155(2) -0.0150(3)
O3 x 2 -0.00256(17) -0.00714(17)
O3 y 2 0.00085(14) -0.00076(13)
O3 z 2 0.0045(3) 0.0044(2)
O3 x 3 0.00108(18) -0.00048(16)
O3 y 3 0.00017(16) -0.00096(13)
O3 z 3 -0.0022(3) -0.0006(2)
Cr x 1 0.01167(6) 0
Cr y 1 0 0.00186(12)
Cr z 1 -0.01339(8) 0
Cr x 2 0 -0.00341(5)
Cr y 2 -0.00049(12) 0
Cr z 2 0 0.00189(6)
Cr x 3 0.00077(7) 0
Cr y 3 0 -0.00032(11)
Cr z 3 -0.00131(8) 0
Cr x 4 0 0.00048(9)
Cr y 4 -0.00039(12) 0
Cr z 4 0 0.00040(10)
loop_
_atom_site_displace_special_func_atom_site_label
_atom_site_displace_special_func_sawtooth_ax
_atom_site_displace_special_func_sawtooth_ay
_atom_site_displace_special_func_sawtooth_az
_atom_site_displace_special_func_sawtooth_c
_atom_site_displace_special_func_sawtooth_w
O3 -0.0327 -0.0044 0.0057 0.69188(13) 0.9160(14)
Cr -0.0238 0 0.0133 0.25 0.9163(16)
loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_Fourier_wave_vector_x
_atom_site_Fourier_wave_vector_y
_atom_site_Fourier_wave_vector_z
1 -0.36100 0.00000 0.47100
2 -0.72200 0.00000 0.94200
3 -1.08300 0.00000 1.41300
4 -1.44400 0.00000 1.88400
loop_
_atom_site_occ_special_func_atom_site_label
_atom_site_occ_special_func_crenel_c
_atom_site_occ_special_func_crenel_w
P 0.8605(7) 0.4160(14)
P(a) 1.111(2) 0.0840(14)
P(b) 1.107(2) 0.0840(14)
O2 0.75 0.4160(14)
O2(a) 1.0144(11) 0.0840(14)
O3(a) 1.1659(13) 0.0840(14)
O3(b) 1.2140(11) 0.0840(14)
Cr(a) 0.7680(11) 0.0837(16)
loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
P U11 1 -0.0004(3) 0.0000(4)
P U22 1 0.0011(4) 0.0003(4)
P U33 1 0.0013(3) -0.0021(4)
P U12 1 0.0001(3) 0.0004(3)
P U13 1 0.0010(2) -0.0005(3)
P U23 1 -0.0004(2) -0.0006(3)
O3 U11 1 -0.0048(6) 0.0048(6)
O3 U22 1 0.0000(5) 0.0002(6)
O3 U33 1 -0.0004(5) 0.0027(5)
O3 U12 1 -0.0001(4) -0.0001(5)
O3 U13 1 0.0033(4) -0.0020(4)
O3 U23 1 0.0000(4) 0.0002(4)
Cr U11 1 0 -0.0005(2)
Cr U22 1 0 -0.00010(19)
Cr U33 1 0 0.0016(2)
Cr U12 1 0.00021(12) 0
Cr U13 1 0 0.00071(16)
Cr U23 1 -0.00012(12) 0
Cr U11 2 0.0017(2) 0
Cr U22 2 -0.0002(2) 0
Cr U33 2 0.0012(2) 0
Cr U12 2 0 -0.00028(12)
Cr U13 2 -0.00058(16) 0
Cr U23 2 0 -0.00009(12)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cr 0.321 0.624 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
P 0.102 0.094 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 -0.36100 0.00000 0.47100
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_av
_geom_angle_min
_geom_angle_max
_geom_angle_publ_flag
O1 P O2 . . . 105(2) 101.0(16) 109(3) yes
O1 P O3 . . . 112(4) 110(5) 117(3) yes
O1 P O3 . . 7_646 66(3) 64(3) 69(3) yes
O1 P O3 . . 2_757 165(4) 163(5) 168(3) yes
O1 P O3 . . 6_656 62(3) 59(3) 64(3) yes
O1 P O3 . . 4_555 111(5) 108(5) 113(6) yes
O2 P O3 . . . 103(4) 101(5) 109(3) yes
O2 P O3 . . 7_646 77(3) 69(3) 82(2) yes
O2 P O3 . . 2_757 72.7(17) 66.9(16) 78.1(14) yes
O2 P O3 . . 6_656 101(3) 90(2) 105(3) yes
O2 P O3 . . 4_555 111(4) 106(4) 113(4) yes
O3 P O3 . . 7_646 63(3) 60(3) 67(3) yes
O3 P O3 . . 2_757 55.9(13) 53.8(11) 57.2(14) yes
O3 P O3 . . 6_656 155(4) 153(3) 160(3) yes
O3 P O3 . . 4_555 114(3) 112.6(18) 115(3) yes
O3 P O3 4_555 . . 114(2) 112.6(18) 115(3) yes
O3 P O3 4_555 . 7_646 172(3) 170(3) 177(4) yes
O3 P O3 4_555 . 2_757 83.2(14) 82.5(11) 84.4(14) yes
O3 P O3 4_555 . 6_656 54(2) 53.1(16) 56(2) yes
O1 Cr O1 . . 3_655 79.93(9) 78.94(8) 81.67(9) yes
O1 Cr O2 . . 7_645 141.28(11) 138.77(12) 147.94(10) yes
O1 Cr O2 . . 7_646 96.19(15) 94.15(16) 100.21(15) yes
O1 Cr O3 . . 1_554 83.86(11) 76.40(9) 89.29(11) yes
O1 Cr O3 . . . 44.72(7) 44.08(7) 45.31(8) yes
O1 Cr O3 . . 7_646 95.19(11) 92.75(11) 97.00(11) yes
O1 Cr O3 . . 2_655 123.75(10) 122.09(10) 125.25(10) yes
O1 Cr O3 . . 2_656 85.76(11) 79.29(9) 91.00(11) yes
O1 Cr O3 . . 8_444 165.17(15) 160.22(15) 169.20(15) yes
O1 Cr O1 3_655 . . 79.93(9) 78.94(8) 81.67(9) yes
O1 Cr O2 3_655 . 7_645 96.10(15) 94.15(16) 100.18(15) yes
O1 Cr O2 3_655 . 7_646 141.23(11) 138.77(12) 147.89(10) yes
O1 Cr O3 3_655 . 1_554 85.90(10) 79.29(9) 91.00(11) yes
O1 Cr O3 3_655 . . 123.71(10) 122.10(10) 125.25(10) yes
O1 Cr O3 3_655 . 7_646 165.23(15) 160.22(15) 169.21(15) yes
O1 Cr O3 3_655 . 2_655 44.72(7) 44.09(7) 45.31(8) yes
O1 Cr O3 3_655 . 2_656 83.72(11) 76.39(9) 89.29(11) yes
O1 Cr O3 3_655 . 8_444 95.19(11) 92.74(11) 97.00(11) yes
O3 Cr O3 1_554 . . 94.31(10) 89.55(10) 104.58(10) yes
O3 Cr O3 1_554 . 7_646 80.28(15) 78.50(15) 84.22(14) yes
O3 Cr O3 1_554 . 2_655 84.07(10) 74.64(9) 87.63(9) yes
O3 Cr O3 1_554 . 2_656 165.32(14) 163.83(13) 166.7(2) yes
O3 Cr O3 1_554 . 8_444 110.00(15) 106.52(16) 112.07(14) yes
O3 Cr O3 7_646 . 1_554 80.28(15) 78.50(15) 84.22(14) yes
O3 Cr O3 7_646 . . 54.98(12) 53.82(12) 57.02(12) yes
O3 Cr O3 7_646 . 2_655 135.75(14) 131.45(14) 137.29(14) yes
O3 Cr O3 7_646 . 2_656 110.06(15) 106.52(16) 112.07(14) yes
O3 Cr O3 7_646 . 8_444 92.60(16) 91.43(16) 94.89(16) yes
O3 Cr O3 2_656 . 1_554 165.32(14) 163.83(13) 166.7(2) yes
O3 Cr O3 2_656 . . 83.96(10) 74.64(9) 87.59(9) yes
O3 Cr O3 2_656 . 7_646 110.06(15) 106.52(16) 112.07(14) yes
O3 Cr O3 2_656 . 2_655 94.18(10) 89.55(10) 104.58(10) yes
O3 Cr O3 2_656 . 8_444 80.34(15) 78.50(15) 84.22(14) yes
O3 Cr O3 8_444 . 1_554 110.00(15) 106.52(16) 112.07(14) yes
O3 Cr O3 8_444 . . 135.68(14) 131.45(14) 137.29(14) yes
O3 Cr O3 8_444 . 7_646 92.60(16) 91.43(16) 94.89(16) yes
O3 Cr O3 8_444 . 2_655 54.95(12) 53.82(12) 57.02(12) yes
O3 Cr O3 8_444 . 2_656 80.34(15) 78.50(15) 84.22(14) yes
P O2 P . . 2_756 146(4) 143(4) 155(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance_av
_geom_bond_distance_min
_geom_bond_distance_max
_geom_bond_publ_flag
P O1 . . 1.53(4) 1.52(3) 1.54(5) yes
P O2 . . 1.60(6) 1.59(7) 1.61(5) yes
P O3 . . 1.51(7) 1.43(5) 1.55(8) yes
P O3 . 4_555 1.49(8) 1.46(10) 1.57(8) yes
Cr O1 . . 2.079(2) 2.046(2) 2.104(3) yes
Cr O1 . 3_655 2.080(2) 2.046(2) 2.104(3) yes
Cr O3 . 1_554 2.708(4) 2.378(5) 3.431(5) yes
Cr O3 . 7_646 2.023(4) 1.981(4) 2.048(4) yes
Cr O3 . 2_656 2.716(4) 2.378(5) 3.431(5) yes
Cr O3 . 8_444 2.023(4) 1.981(4) 2.048(4) yes
data__alpha1-Cr2P2O7_superspace
loop_
_publ_author_name
'Palatinus, Lukas'
'Dusek, Michal'
'El Bali, Brahim'
'Glaum, Robert'
_publ_contact_author_address
;
Academy of Sciences of the Czech Republic
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czech Republic
;
_publ_contact_author_email       palat@fzu.cz
_publ_contact_author_fax         ?
_publ_contact_author_name        'Lukas Palatinus'
_publ_contact_author_phone       ?
_publ_section_title
;
The incommensurately and commensurately modulated 
crystal structures of chromium(II) diphosphate
;
_publ_section_title_footnote     ' ?'
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           SN5033
_journal_coeditor_name           ?
_journal_coeditor_notes          ' ?'
_journal_date_accepted           2006-03-20
_journal_date_from_coeditor      2006-03-20
_journal_date_printers_final     ?
_journal_date_printers_first     2006-04-25
_journal_date_proofs_in          2006-05-08
_journal_date_proofs_out         2006-05-02
_journal_date_recd_electronic    2006-01-05
_journal_date_to_coeditor        ?
_journal_issue                   04
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              556
_journal_page_last               566
_journal_paper_category          FA
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?
_journal_techeditor_code         B061023
_journal_techeditor_notes        ' ?'
_journal_volume                  62
_journal_year                    2006
_chemical_compound_source        ?
_chemical_formula_iupac          'Cr2 (P2 O7)'
_chemical_formula_moiety         ?
_chemical_formula_structural     'Cr2 (P2 O7)'
_chemical_formula_sum            'Cr2 O7 P2'
_chemical_formula_weight         277.9
_chemical_melting_point          ?
_chemical_name_common            'chromium(II) diphosphate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_ssg_name            C2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_audit_creation_method           'Jana2000 Version : 04/11/2005'
_cell_angle_alpha                90
_cell_angle_beta                 108.708
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0464
_cell_length_b                   8.4073
_cell_length_c                   4.6394
_cell_measurement_reflns_used    4589
_cell_measurement_temperature    140
_cell_measurement_theta_max      26.4976
_cell_measurement_theta_min      2.8084
_cell_modulation_dimension       1
_cell_volume                     260.3224
_computing_cell_refinement       'Crysalis CCD (Oxford diffraction, 2004)'
_computing_data_collection       'Crysalis CCD (Oxford diffraction, 2004)'
_computing_data_reduction        'Crysalis CCD (Oxford diffraction, 2004)'
_computing_molecular_graphics    '(Diamond; Brandenburg et al., 2005)'
_computing_publication_material  '(Jana2000; Petricek et al., 2000)'
_computing_structure_refinement  '(Jana2000; Petricek et al., 2000)'
_computing_structure_solution    '(BayMEM; van Smaalen et al., 2003)'
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max ?
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0050
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_index_m_1_max 3
_diffrn_reflns_limit_index_m_1_min -3
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13281
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program Crysalis RED 
(Oxford diffraction, 2004). The same program was used for indexing of the 
crystal shape, its refinement, absorption correction and data scaling. 
;
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    4.769
_exptl_absorpt_correction_T_max  0.67729
_exptl_absorpt_correction_T_min  0.43451
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta
Analytical numeric absorption correction using a multifaceted crystal
model.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.5446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular column'
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.039(9)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.63
_refine_ls_goodness_of_fit_ref   1.71
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1598
_refine_ls_number_restraints     ?
_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_gt       ?
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                1466
_reflns_number_total             1598
_reflns_threshold_expression     I>3\s(I)
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
5 -x,-y,-z
6 x,-y,z
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z
loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4
2 -x1,x2,-x3,1/2-x4
3 -x1,-x2,-x3,-x4
4 x1,-x2,x3,1/2+x4
5 1/2+x1,1/2+x2,x3,x4
6 1/2-x1,1/2+x2,-x3,1/2-x4
7 1/2-x1,1/2-x2,-x3,-x4
8 1/2+x1,1/2-x2,x3,1/2+x4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.80598(6) -0.01568(5) 0.58475(10) Uani 0.00406(17) 8 1 d . . .
O1 O 0.63867(18) 0 0.2766(3) Uani 0.0057(4) 4 1 d . . .
O2 O 1 -0.07145(17) 0.5 Uani 0.0086(5) 4 1 d . . .
O3 O 0.80778(14) -0.14622(11) 0.7572(2) Uani 0.0075(3) 8 1 d . . .
Cr Cr 0.5 -0.18740(3) 0 Uani 0.00463(14) 4 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P P 0.0032(3) 0.0044(2) 0.0041(3) -0.00011(13) 0.0005(2) 0.00005(13)
O1 O 0.0058(6) 0.0044(6) 0.0058(7) 0 0.0004(5) 0
O2 O 0.0046(7) 0.0120(7) 0.0102(7) 0 0.0036(5) 0
O3 O 0.0071(5) 0.0070(4) 0.0071(5) 0.0006(3) 0.0004(4) 0.0010(4)
Cr Cr 0.0048(2) 0.0031(2) 0.0044(2) 0 -0.00074(15) 0
loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
P x 1 -0.00194(4) -0.00676(6)
P y 1 -0.00216(3) 0.00053(5)
P z 1 0.00462(6) 0.01073(9)
O1 x 1 0 0
O1 y 1 -0.00195(15) 0.00742(14)
O1 z 1 0 0
O1 x 2 0.00244(15) -0.00775(15)
O1 y 2 0 0
O1 z 2 -0.0001(2) 0.0005(2)
O1 x 3 0 0
O1 y 3 0 -0.00087(8)
O1 z 3 0 0
O2 x 1 0.00649(18) 0
O2 y 1 0 0.01002(16)
O2 z 1 0.0469(3) 0
O3 x 1 -0.0126(3) 0.00806(18)
O3 y 1 0.0009(2) -0.00409(13)
O3 z 1 0.0182(5) -0.0169(3)
O3 x 2 -0.00107(16) -0.00529(18)
O3 y 2 0.00268(12) 0.00150(13)
O3 z 2 0.0055(2) 0.0073(3)
Cr x 1 0.01625(11) 0
Cr y 1 0 0.00182(3)
Cr z 1 -0.01952(16) 0
Cr x 2 0 -0.00590(7)
Cr y 2 -0.00070(3) 0
Cr z 2 0 0.00551(10)
loop_
_atom_site_displace_special_func_atom_site_label
_atom_site_displace_special_func_sawtooth_ax
_atom_site_displace_special_func_sawtooth_ay
_atom_site_displace_special_func_sawtooth_az
_atom_site_displace_special_func_sawtooth_c
_atom_site_displace_special_func_sawtooth_w
O3 -0.0513(5) -0.0117(3) 0.0055(7) 0.69266(12) 1
Cr -0.02552(16) 0 0.0089(2) 0.25 1
loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_Fourier_wave_vector_x
_atom_site_Fourier_wave_vector_y
_atom_site_Fourier_wave_vector_z
1 -0.33333 0.00000 0.50000
2 -0.66667 0.00000 1.00000
3 -1.00000 0.00000 1.50000
loop_
_atom_site_occ_special_func_atom_site_label
_atom_site_occ_special_func_crenel_c
_atom_site_occ_special_func_crenel_w
P 0.85705(6) 0.5
O2 0.75 0.5
loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
O3 U11 1 -0.0021(5) 0.0025(4)
O3 U22 1 0.0001(4) -0.0009(4)
O3 U33 1 -0.0005(5) 0.0012(4)
O3 U12 1 -0.0001(4) -0.0007(3)
O3 U13 1 0.0016(4) -0.0012(3)
O3 U23 1 -0.0003(4) -0.0006(3)
O3 U11 2 -0.0006(4) -0.0009(4)
O3 U22 2 -0.0003(4) -0.0004(4)
O3 U33 2 -0.0003(4) -0.0003(4)
O3 U12 2 -0.0002(3) 0.0001(3)
O3 U13 2 0.0005(3) 0.0008(3)
O3 U23 2 0.0002(3) -0.0001(3)
Cr U11 1 0 -0.00109(14)
Cr U22 1 0 0.00002(12)
Cr U33 1 0 0.00013(14)
Cr U12 1 0.00029(11) 0
Cr U13 1 0 0.00041(10)
Cr U23 1 -0.00011(10) 0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cr 0.321 0.624 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
P 0.102 0.094 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 -0.33330 0.00000 0.50000
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_av
_geom_angle_min
_geom_angle_max
_geom_angle_publ_flag
O1 P O2 . . . 105.42(10) 103.35(10) 107.08(10) yes
O1 P O3 . . . 111.36(15) 110.95(14) 111.92(18) yes
O1 P O3 . . 7_646 65.99(10) 64.47(10) 67.19(11) yes
O1 P O3 . . 2_757 165.09(11) 164.79(10) 165.67(11) yes
O1 P O3 . . 6_656 62.27(9) 60.17(9) 63.94(9) yes
O1 P O3 . . 4_555 111.05(15) 110.38(13) 111.78(18) yes
O2 P O3 . . . 103.5(2) 102.2(2) 105.37(16) yes
O2 P O3 . . 7_646 76.35(15) 70.48(14) 79.66(19) yes
O2 P O3 . . 2_757 73.57(9) 68.27(11) 78.09(8) yes
O2 P O3 . . 6_656 102.42(15) 97.08(13) 105.35(13) yes
O2 P O3 . . 4_555 111.0(2) 110.5(2) 111.47(16) yes
O3 P O3 . . 7_646 62.95(17) 60.24(11) 67.4(2) yes
O3 P O3 . . 2_757 55.87(15) 54.52(10) 57.91(19) yes
O3 P O3 . . 6_656 154.01(18) 152.09(18) 157.50(14) yes
O3 P O3 . . 4_555 113.9(2) 113.4(2) 114.4(2) yes
O3 P O3 4_555 . . 113.9(2) 113.4(2) 114.4(2) yes
O3 P O3 4_555 . 7_646 172.36(19) 169.3(2) 177.41(14) yes
O3 P O3 4_555 . 2_757 82.45(15) 81.21(16) 83.73(13) yes
O3 P O3 4_555 . 6_656 54.15(15) 52.71(15) 55.00(12) yes
O1 Cr O1 . . 3_655 80.26(6) 79.13(6) 81.90(7) yes
O1 Cr O2 . . 7_645 139.44(8) 136.57(9) 144.11(7) yes
O1 Cr O2 . . 7_646 95.41(9) 92.58(9) 97.78(10) yes
O1 Cr O3 . . 1_554 83.15(9) 75.35(8) 90.43(8) yes
O1 Cr O3 . . . 44.78(7) 44.18(6) 45.46(6) yes
O1 Cr O3 . . 7_646 94.95(10) 92.88(13) 96.55(10) yes
O1 Cr O3 . . 2_655 123.69(7) 121.59(9) 125.63(7) yes
O1 Cr O3 . . 2_656 85.76(9) 78.71(9) 92.54(9) yes
O1 Cr O3 . . 8_444 166.28(14) 161.13(14) 170.14(16) yes
O1 Cr O1 3_655 . . 80.26(6) 79.13(6) 81.90(7) yes
O1 Cr O2 3_655 . 7_645 95.41(9) 92.57(9) 97.79(10) yes
O1 Cr O2 3_655 . 7_646 139.45(8) 136.56(9) 144.12(7) yes
O1 Cr O3 3_655 . 1_554 85.76(9) 78.70(9) 92.54(9) yes
O1 Cr O3 3_655 . . 123.69(7) 121.58(9) 125.63(7) yes
O1 Cr O3 3_655 . 7_646 166.28(14) 161.13(14) 170.15(16) yes
O1 Cr O3 3_655 . 2_655 44.78(7) 44.17(6) 45.46(6) yes
O1 Cr O3 3_655 . 2_656 83.15(9) 75.35(8) 90.43(8) yes
O1 Cr O3 3_655 . 8_444 94.95(10) 92.88(13) 96.55(10) yes
O3 Cr O3 1_554 . . 94.79(10) 90.18(11) 105.42(11) yes
O3 Cr O3 1_554 . 7_646 81.00(15) 78.87(17) 84.60(18) yes
O3 Cr O3 1_554 . 2_655 83.77(10) 73.55(11) 87.76(11) yes
O3 Cr O3 1_554 . 2_656 165.37(10) 164.11(8) 166.56(14) yes
O3 Cr O3 1_554 . 8_444 109.39(15) 106.60(18) 112.14(17) yes
O3 Cr O3 7_646 . 1_554 81.00(15) 78.87(18) 84.60(17) yes
O3 Cr O3 7_646 . . 54.90(12) 53.29(13) 57.36(17) yes
O3 Cr O3 7_646 . 2_655 135.65(13) 131.02(16) 137.13(13) yes
O3 Cr O3 7_646 . 2_656 109.39(15) 106.60(17) 112.14(19) yes
O3 Cr O3 7_646 . 8_444 92.28(13) 90.91(9) 94.19(17) yes
O3 Cr O3 2_656 . 1_554 165.37(10) 164.11(8) 166.56(14) yes
O3 Cr O3 2_656 . . 83.77(10) 73.54(11) 87.77(11) yes
O3 Cr O3 2_656 . 7_646 109.39(15) 106.60(18) 112.14(17) yes
O3 Cr O3 2_656 . 2_655 94.79(10) 90.18(11) 105.42(11) yes
O3 Cr O3 2_656 . 8_444 80.99(15) 78.86(17) 84.60(18) yes
O3 Cr O3 8_444 . 1_554 109.39(15) 106.60(17) 112.14(19) yes
O3 Cr O3 8_444 . . 135.65(13) 131.02(16) 137.12(13) yes
O3 Cr O3 8_444 . 7_646 92.28(13) 90.91(10) 94.19(18) yes
O3 Cr O3 8_444 . 2_655 54.90(12) 53.30(13) 57.35(17) yes
O3 Cr O3 8_444 . 2_656 80.99(15) 78.86(18) 84.60(17) yes
P O2 P . . 2_756 143.3(3) 140.1(4) 144.9(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance_av
_geom_bond_distance_min
_geom_bond_distance_max
_geom_bond_publ_flag
P O1 . . 1.5379(17) 1.5335(17) 1.5409(17) yes
P O2 . . 1.601(2) 1.597(2) 1.608(2) yes
P O3 . . 1.518(4) 1.513(3) 1.521(4) yes
P O3 . 4_555 1.498(4) 1.490(4) 1.509(3) yes
Cr O1 . . 2.0809(18) 2.0586(18) 2.1088(17) yes
Cr O1 . 3_655 2.0809(18) 2.0586(18) 2.1088(17) yes
Cr O3 . 1_554 2.769(5) 2.366(3) 3.487(6) yes
Cr O3 . 7_646 2.023(4) 1.977(4) 2.049(3) yes
Cr O3 . 2_656 2.769(5) 2.366(3) 3.486(6) yes
Cr O3 . 8_444 2.023(4) 1.977(4) 2.049(3) yes
data_alpha1-Cr2P2O7_supercell
loop_
_publ_author_name
'Palatinus, Lukas'
'Dusek, Michal'
'El Bali, Brahim'
'Glaum, Robert'
_publ_contact_author_address
;
Academy of Sciences of the Czech Republic
Institute of Physics
Na Slovance 2
182 21 Praha 8
Czech Republic
;
_publ_contact_author_email       palat@fzu.cz
_publ_contact_author_fax         ?
_publ_contact_author_name        'Lukas Palatinus'
_publ_contact_author_phone       ?
_publ_section_title
;
The incommensurately and commensurately modulated 
crystal structures of chromium(II) diphosphate
;
_publ_section_title_footnote     ' ?'
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           SN5033
_journal_coeditor_name           ?
_journal_coeditor_notes          ' ?'
_journal_date_accepted           2006-03-20
_journal_date_from_coeditor      2006-03-20
_journal_date_printers_final     ?
_journal_date_printers_first     2006-04-25
_journal_date_proofs_in          2006-05-08
_journal_date_proofs_out         2006-05-02
_journal_date_recd_electronic    2006-01-05
_journal_date_to_coeditor        ?
_journal_issue                   04
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              556
_journal_page_last               566
_journal_paper_category          FA
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?
_journal_techeditor_code         B061023
_journal_techeditor_notes        ' ?'
_journal_volume                  62
_journal_year                    2006
_chemical_compound_source        ?
_chemical_formula_iupac          'Cr2 (P2 O7)'
_chemical_formula_moiety         ?
_chemical_formula_structural     'Cr2 (P2 O7)'
_chemical_formula_sum            'Cr2 O7 P2'
_chemical_formula_weight         277.9
_chemical_melting_point          ?
_chemical_name_common            'chromium(II) diphosphate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_audit_creation_method           'Jana2000 Version : 04/11/2005'
_cell_angle_alpha                90
_cell_angle_beta                 108.708
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   21.1392
_cell_length_b                   8.4073
_cell_length_c                   9.2788
_cell_measurement_reflns_used    4589
_cell_measurement_temperature    140
_cell_measurement_theta_max      26.4976
_cell_measurement_theta_min      2.8084
_cell_volume                     1561.934
_computing_cell_refinement       'Crysalis CCD (Oxford diffraction, 2004)'
_computing_data_collection       'Crysalis CCD (Oxford diffraction, 2004)'
_computing_data_reduction        'Crysalis CCD (Oxford diffraction, 2004)'
_computing_molecular_graphics    '(Diamond; Brandenburg et al., 2005)'
_computing_publication_material  '(Jana2000; Petricek et al., 2000)'
_computing_structure_refinement  '(Jana2000; Petricek et al., 2000)'
_computing_structure_solution    '(BayMEM; van Smaalen et al., 2003)'
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max ?
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0050
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13281
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program Crysalis RED 
(Oxford diffraction, 2004). The same program was used for indexing of the 
crystal shape, its refinement, absorption correction and data scaling. 
;
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    4.769
_exptl_absorpt_correction_T_max  0.67729
_exptl_absorpt_correction_T_min  0.43451
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta
Analytical numeric absorption correction using a multifaceted crystal
model.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.5446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'irregular column'
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_coef       0.03852
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.66
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     ?
_refine_ls_number_reflns         ?
_refine_ls_number_restraints     ?
_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_gt       ?
_refine_ls_R_factor_all          2.48
_refine_ls_R_factor_gt           2.05
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          3.96
_refine_ls_wR_factor_ref         4.35
_reflns_number_gt                1466
_reflns_number_total             1598
_reflns_threshold_expression     I>3\s(I)
_cod_original_sg_symbol_Hall     -I2yc
_cod_original_sg_symbol_H-M      I2/c
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,1/2+z
6 1/2-x,1/2+y,-z
7 1/2-x,1/2-y,1/2-z
8 1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P-1 P 0.26637 -0.016404 0.298253 Uani 0.0041 8 1 d . . .
P-2 P 0.605125 -0.012662 0.283663 Uani 0.0041 8 1 d . . .
P-3 P 0.9363 -0.017968 0.790748 Uani 0.0041 8 1 d . . .
O1-1 O 0.215454 -0.004228 0.138077 Uani 0.0057 8 1 d . . .
O1-2 O 0.544184 -0.001568 0.138518 Uani 0.0057 8 1 d . . .
O1-3 O 0.879031 0.008382 0.138295 Uani 0.0057 8 1 d . . .
O2-1 O 0.335982 -0.066992 0.278751 Uani 0.0086 8 1 d . . .
O2-2 O 1 -0.083281 0.75 Uani 0.0086 4 1 d . . .
O3-1 O 0.251667 -0.155888 0.386693 Uani 0.0065 8 1 d . . .
O3-2 O 0.597313 -0.147007 0.385089 Uani 0.0068 8 1 d . . .
O3-3 O 0.950247 -0.141609 0.365348 Uani 0.0093 8 1 d . . .
O3-4 O 0.271849 -0.140358 0.880569 Uani 0.0068 8 1 d . . .
O3-5 O 0.621092 -0.143655 0.862703 Uani 0.0098 8 1 d . . .
O3-6 O 0.923398 -0.148771 0.891108 Uani 0.0059 8 1 d . . .
Cr-1 Cr 0.17817 -0.188629 -0.010977 Uani 0.005 8 1 d . . .
Cr-2 Cr 0.490328 -0.188103 0.011986 Uani 0.0046 8 1 d . . .
Cr-3 Cr 0.835755 -0.185473 -0.003236 Uani 0.0042 8 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P-1 P 0.003168 0.004376 0.004109 -0.000111 0.000455 0.000052
P-2 P 0.003168 0.004376 0.004109 -0.000111 0.000455 0.000052
P-3 P 0.003168 0.004376 0.004109 -0.000111 0.000455 0.000052
O1-1 O 0.005788 0.00439 0.005764 0 0.000374 0
O1-2 O 0.005788 0.00439 0.005764 0 0.000374 0
O1-3 O 0.005788 0.00439 0.005764 0 0.000374 0
O2-1 O 0.00459 0.011956 0.010189 0 0.003619 0
O2-2 O 0.00459 0.011956 0.010189 0 0.003619 0
O3-1 O 0.006032 0.006037 0.007129 0.000102 0.001703 0.000363
O3-2 O 0.00522 0.008336 0.006186 0.001441 0.001088 0.001437
O3-3 O 0.010033 0.006571 0.007982 0.000222 -0.001703 0.001243
O3-4 O 0.006133 0.006997 0.006413 0.0011 0.000722 0.001613
O3-5 O 0.010744 0.006496 0.008714 0.000077 -0.001872 0.000303
O3-6 O 0.004427 0.007455 0.006171 0.00058 0.002246 0.00113
Cr-1 Cr 0.005768 0.003058 0.004253 0.000145 -0.001105 -0.000056
Cr-2 Cr 0.004813 0.003072 0.004359 -0.00029 -0.00074 0.000112
Cr-3 Cr 0.003879 0.00309 0.004469 0.000145 -0.000383 -0.000056
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cr 0.321 0.624 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
P 0.102 0.094 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1-1 P-1 O2-1 . . . 107.085 yes
O1-1 P-1 O3-1 . . . 111.924 yes
O1-1 P-1 O3-4 . . 4_554 110.385 yes
O2-1 P-1 O3-1 . . . 102.193 yes
O2-1 P-1 O3-4 . . 4_554 111.474 yes
O3-1 P-1 O3-4 . . 4_554 113.359 yes
O1-2 P-2 O2-1 . . 2_655 103.343 yes
O1-2 P-2 O3-2 . . . 111.214 yes
O1-2 P-2 O3-5 . . 4_554 111.785 yes
O2-1 P-2 O3-2 2_655 . . 105.372 yes
O2-1 P-2 O3-5 2_655 . 4_554 110.517 yes
O3-2 P-2 O3-5 . . 4_554 113.893 yes
O1-3 P-3 O2-2 4_555 . . 105.823 yes
O1-3 P-3 O3-3 4_555 . 4_555 110.995 yes
O1-3 P-3 O3-6 4_555 . . 110.944 yes
O2-2 P-3 O3-3 . . 4_555 111.085 yes
O2-2 P-3 O3-6 . . . 103.017 yes
O3-3 P-3 O3-6 4_555 . . 114.38 yes
O1-1 Cr-1 O1-3 . . 3_655 81.895 yes
O1-1 Cr-1 O3-1 . . 7_545 92.902 yes
O1-1 Cr-1 O3-4 . . 1_554 88.081 yes
O1-1 Cr-1 O3-5 . . 8_444 164.681 yes
O1-3 Cr-1 O3-1 3_655 . 7_545 170.146 yes
O1-3 Cr-1 O3-4 3_655 . 1_554 92.543 yes
O1-3 Cr-1 O3-5 3_655 . 8_444 92.885 yes
O3-1 Cr-1 O3-4 7_545 . 1_554 78.866 yes
O3-1 Cr-1 O3-5 7_545 . 8_444 94.192 yes
O3-4 Cr-1 O3-5 1_554 . 8_444 106.604 yes
O1-2 Cr-2 O1-2 . . 3_655 79.131 yes
O1-2 Cr-2 O3-2 . . 2_655 91.138 yes
O1-2 Cr-2 O3-3 . . 7_645 95.093 yes
O1-2 Cr-2 O3-6 . . 8_444 170.072 yes
O1-2 Cr-2 O1-2 3_655 . . 79.131 yes
O1-2 Cr-2 O3-2 3_655 . 2_655 90.434 yes
O1-2 Cr-2 O3-3 3_655 . 7_645 161.128 yes
O1-2 Cr-2 O3-6 3_655 . 8_444 96.555 yes
O3-2 Cr-2 O3-3 2_655 . 7_645 107.745 yes
O3-2 Cr-2 O3-6 2_655 . 8_444 79.893 yes
O3-3 Cr-2 O3-6 7_645 . 8_444 91.721 yes
O1-1 Cr-3 O1-3 3_655 . . 79.739 yes
O1-1 Cr-3 O3-1 3_655 . 2_655 82.381 yes
O1-1 Cr-3 O3-2 3_655 . 7_645 167.637 yes
O1-1 Cr-3 O3-4 3_655 . 8_544 95.875 yes
O1-1 Cr-3 O3-6 3_655 . 1_554 88.666 yes
O1-3 Cr-3 O3-1 . . 2_655 83.335 yes
O1-3 Cr-3 O3-2 . . 7_645 96.369 yes
O1-3 Cr-3 O3-4 . . 8_544 163.993 yes
O1-3 Cr-3 O3-6 . . 1_554 85.223 yes
O3-1 Cr-3 O3-2 2_655 . 7_645 108.969 yes
O3-1 Cr-3 O3-4 2_655 . 8_544 80.819 yes
O3-1 Cr-3 O3-6 2_655 . 1_554 166.557 yes
O3-2 Cr-3 O3-4 7_645 . 8_544 90.912 yes
O3-2 Cr-3 O3-6 7_645 . 1_554 79.281 yes
O3-4 Cr-3 O3-6 8_544 . 1_554 110.196 yes
P-1 O2-1 P-2 . . 2_655 144.871 yes
P-3 O2-2 P-3 . . 2_756 140.055 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P-1 O1-1 . . 1.5335 yes
P-1 O2-1 . . 1.5968 yes
P-1 O3-1 . . 1.5195 yes
P-1 O3-4 . 4_554 1.509 yes
P-2 O1-2 . . 1.5392 yes
P-2 O2-1 . 2_655 1.5989 yes
P-2 O3-2 . . 1.5127 yes
P-2 O3-5 . 4_554 1.49 yes
P-3 O1-3 . 4_555 1.541 yes
P-3 O2-2 . . 1.6076 yes
P-3 O3-3 . 4_555 1.495 yes
P-3 O3-6 . . 1.5211 yes
Cr-1 O1-1 . . 2.0587 yes
Cr-1 O1-3 . 3_655 2.0586 yes
Cr-1 O3-1 . 7_545 2.035 yes
Cr-1 O3-4 . 1_554 2.5253 yes
Cr-1 O3-5 . 8_444 1.9775 yes
Cr-2 O1-2 . . 2.068 yes
Cr-2 O1-2 . 3_655 2.0909 yes
Cr-2 O3-2 . 2_655 2.3662 yes
Cr-2 O3-3 . 7_645 2.0015 yes
Cr-2 O3-6 . 8_444 2.0304 yes
Cr-3 O1-1 . 3_655 2.1005 yes
Cr-3 O1-3 . . 2.1088 yes
Cr-3 O3-1 . 2_655 2.4348 yes
Cr-3 O3-2 . 7_645 2.0475 yes
Cr-3 O3-4 . 8_544 2.0487 yes
Cr-3 O3-6 . 1_554 2.3778 yes
