#------------------------------------------------------------------------------
#$Date: 2013-03-31 19:33:47 +0300 (Sun, 31 Mar 2013) $
#$Revision: 2171 $
#$URL: svn://www.crystallography.net/cod-tools/trunk/src/components/codcif/inputs/9007991.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007991
loop_
_publ_author_name
'Kwak, J.'
'Yun, H.'
'Chae, H. K.'
_publ_section_title
;
 A new potassium niobate, KNb~5~O~13~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i132
_journal_page_last               i134
_journal_volume                  61
_journal_year                    2005
_chemical_formula_structural     KNb5O13
_chemical_formula_sum            'K Nb5 O13'
_chemical_formula_weight         711.65
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.672
_cell_length_b                   10.737
_cell_length_c                   16.742
_cell_measurement_reflns_used    9114
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     1019.592
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2005)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics
'locally modified version of ORTEPII (Johnson, 1965)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9248
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.932
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Higashi, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.734
_refine_ls_extinction_coef       0.00360(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+3.9558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                1147
_reflns_number_total             1205
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    mg6037.cif
_[local]_cod_data_source_block   I
_cod_original_cell_volume        1019.7(7)
_cod_database_code               9007991
_amcsd_database_code             AMCSD#0010129
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,1/2+y,z
x,1/2-y,-z
x,y,1/2-z
-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
K 0.78710 0.32683 0.25000 0.02600 Uani d S 1 K
Nb1 0.16752 0.43808 0.07672 0.00794 Uani d . 1 Nb
Nb2 0.33738 0.13515 0.13680 0.00924 Uani d . 1 Nb
Nb3 0.67240 0.25000 0.00000 0.00699 Uani d S 1 Nb
O1 0.09150 0.01710 0.13820 0.01020 Uani d . 1 O
O2 0.12650 0.28210 0.12599 0.00980 Uani d . 1 O
O3 0.12930 0.60590 0.00428 0.00760 Uani d . 1 O
O4 0.36120 0.12390 0.01261 0.00780 Uani d . 1 O
O5 0.59200 0.00420 0.13687 0.01050 Uani d . 1 O
O6 0.59690 0.25320 0.11116 0.00830 Uani d . 1 O
O7 0.36830 0.15670 0.25000 0.01180 Uani d S 1 O
loop_
_atom_site_aniso_label
_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
K 0.03070 0.03530 0.01200 -0.01630 0.00000 0.00000
Nb1 0.00806 0.00846 0.00730 0.00056 -0.00037 -0.00001
Nb2 0.00973 0.00986 0.00812 -0.00192 0.00076 0.00050
Nb3 0.00627 0.00682 0.00789 0.00000 0.00000 0.00135
O1 0.00950 0.01020 0.01080 -0.00220 -0.00120 0.00010
O2 0.00930 0.00880 0.01130 -0.00050 0.00210 0.00100
O3 0.00650 0.00660 0.00960 -0.00040 -0.00130 0.00020
O4 0.00810 0.00840 0.00700 -0.00070 -0.00020 -0.00030
O5 0.01180 0.00950 0.01000 0.00240 0.00060 -0.00020
O6 0.00880 0.00910 0.00700 -0.00190 -0.00040 -0.00150
O7 0.01210 0.01410 0.00930 0.00020 0.00000 0.00000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle
_geom_angle_publ_flag
O6 K1 O6 . 6_556 120.16(10) no
O6 K1 O1 . 4_655 151.19(8) no
O6 K1 O1 6_556 4_655 74.92(7) no
O6 K1 O1 . 7_665 74.92(7) no
O6 K1 O1 6_556 7_665 151.19(8) no
O1 K1 O1 4_655 7_665 81.92(10) no
O6 K1 O2 . 6_656 147.89(8) no
O6 K1 O2 6_556 6_656 66.03(7) no
O1 K1 O2 4_655 6_656 58.93(7) no
O1 K1 O2 7_665 6_656 115.58(8) no
O6 K1 O2 . 1_655 66.03(7) no
O6 K1 O2 6_556 1_655 147.89(8) no
O1 K1 O2 4_655 1_655 115.58(8) no
O1 K1 O2 7_665 1_655 58.93(7) no
O2 K1 O2 6_656 1_655 92.61(10) no
O6 K1 O7 . . 60.09(5) no
O6 K1 O7 6_556 . 60.09(5) no
O1 K1 O7 4_655 . 128.86(7) no
O1 K1 O7 7_665 . 128.86(7) no
O2 K1 O7 6_656 . 115.44(7) no
O2 K1 O7 1_655 . 115.44(7) no
O5 Nb1 O2 7_665 . 101.27(10) no
O5 Nb1 O4 7_665 3 97.61(10) no
O2 Nb1 O4 . 3 95.80(9) no
O5 Nb1 O1 7_665 7_565 95.74(10) no
O2 Nb1 O1 . 7_565 93.53(9) no
O4 Nb1 O1 3 7_565 161.89(9) no
O5 Nb1 O3 7_665 . 93.40(9) no
O2 Nb1 O3 . . 165.05(9) no
O4 Nb1 O3 3 . 84.98(9) no
O1 Nb1 O3 7_565 . 82.05(9) no
O5 Nb1 O3 7_665 5_565 169.34(9) no
O2 Nb1 O3 . 5_565 89.13(9) no
O4 Nb1 O3 3 5_565 83.52(9) no
O1 Nb1 O3 7_565 5_565 81.13(9) no
O3 Nb1 O3 . 5_565 76.11(9) no
O1 Nb2 O7 . . 97.86(12) no
O1 Nb2 O2 . . 95.14(10) no
O7 Nb2 O2 . . 92.82(12) no
O1 Nb2 O6 . . 168.16(9) no
O7 Nb2 O6 . . 93.93(11) no
O2 Nb2 O6 . . 85.41(9) no
O1 Nb2 O5 . . 93.51(10) no
O7 Nb2 O5 . . 91.03(11) no
O2 Nb2 O5 . . 169.96(9) no
O6 Nb2 O5 . . 85.08(10) no
O1 Nb2 O4 . . 91.24(9) no
O7 Nb2 O4 . . 170.31(11) no
O2 Nb2 O4 . . 89.67(9) no
O6 Nb2 O4 . . 76.93(8) no
O5 Nb2 O4 . . 85.06(9) no
O6 Nb3 O6 . 3 154.09(13) no
O6 Nb3 O3 . 7_655 96.30(9) no
O6 Nb3 O3 3 7_655 98.84(9) no
O6 Nb3 O3 . 5_665 98.84(9) no
O6 Nb3 O3 3 5_665 96.30(9) no
O3 Nb3 O3 7_655 5_665 108.05(13) no
O6 Nb3 O4 . . 75.03(8) no
O6 Nb3 O4 3 . 84.50(8) no
O3 Nb3 O4 7_655 . 88.32(9) no
O3 Nb3 O4 5_665 . 163.21(9) no
O6 Nb3 O4 . 3 84.50(8) no
O6 Nb3 O4 3 3 75.03(8) no
O3 Nb3 O4 7_655 3 163.21(9) no
O3 Nb3 O4 5_665 3 88.32(9) no
O4 Nb3 O4 . 3 75.64(12) no
Nb1 O2 Nb2 . . 132.21(12) no
Nb3 O3 Nb1 5_665 . 129.03(11) no
Nb3 O3 Nb1 5_665 5_565 126.61(11) no
Nb1 O3 Nb1 . 5_565 103.89(9) no
Nb1 O4 Nb2 3 . 137.65(11) no
Nb1 O4 Nb3 3 . 124.97(10) no
Nb2 O4 Nb3 . . 96.34(8) no
Nb1 O5 Nb2 7_655 . 143.21(12) no
Nb3 O6 Nb2 . . 111.39(10) no
Nb2 O7 Nb2 . 6_556 162.6(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O6 . 2.682(2) yes
K1 O6 6_556 2.682(2) yes
K1 O1 4_655 2.855(3) yes
K1 O1 7_665 2.855(3) yes
K1 O2 6_656 2.872(2) yes
K1 O2 1_655 2.872(2) yes
K1 O7 . 2.996(4) yes
Nb1 O5 7_665 1.838(2) yes
Nb1 O2 . 1.881(2) yes
Nb1 O4 3 1.972(2) yes
Nb1 O1 7_565 1.984(2) yes
Nb1 O3 . 2.182(2) yes
Nb1 O3 5_565 2.213(2) yes
Nb2 O1 . 1.885(2) yes
Nb2 O7 . 1.9175(9) yes
Nb2 O2 . 1.989(2) yes
Nb2 O6 . 1.989(2) yes
Nb2 O5 . 2.015(2) yes
Nb2 O4 . 2.087(2) yes
Nb2 Nb3 . 3.2214(8) no
Nb3 O6 . 1.910(2) yes
Nb3 O6 3 1.910(2) yes
Nb3 O3 7_655 1.915(2) yes
Nb3 O3 5_665 1.915(2) yes
Nb3 O4 . 2.234(2) yes
Nb3 O4 3 2.234(2) yes
Nb3 Nb2 3 3.2214(9) no
O1 Nb1 7 1.984(2) no
O1 K1 7_655 2.855(3) no
O2 K1 1_455 2.872(2) no
O3 Nb3 5_665 1.915(2) no
O3 Nb1 5_565 2.213(2) no
O4 Nb1 3 1.972(2) no
O5 Nb1 7_655 1.838(2) no
O7 Nb2 6_556 1.9175(9) no
