#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1100929.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100929
_chemical_formula_sum                  'C12 Cr6 N4 O100 P2 W18'
_chemical_formula_weight               5483.32
_symmetry_cell_setting                 hexgonal
_symmetry_space_group_name_H-M        'P 63/m'
_symmetry_Int_Tables_number            176
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1   '+X,+Y,+Z'
2   '+X-Y,+X,1/2+Z'
3   '-Y,+X-Y,+Z'
4   '-X,-Y,1/2+Z'
5   '-X+Y,-X,+Z'
6   '+Y,-X+Y,1/2+Z'
7   '-X,-Y,-Z'
8   '-X+Y,-X,1/2-Z'
9   '+Y,-X+Y,-Z'
10  '+X,+Y,1/2-Z'
11  '+X-Y,+X,-Z'
12  '-Y,+X-Y,1/2-Z'
_cell_length_a                         16.009(4)
_cell_length_b                         16.009(4)
_cell_length_c                         21.785(9)
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_cell_volume                           4835(2)
_cell_formula_units_Z                  2
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            14.5
_cell_measurement_theta_max            15.0
_cell_measurement_temperature          296.1
_exptl_crystal_description            'plate'
_exptl_crystal_colour                 'green'
_exptl_crystal_size_max                0.20
_exptl_crystal_size_mid                0.20
_exptl_crystal_size_min                0.01
_exptl_crystal_density_diffrn          3.766
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   4812.00
_exptl_absorpt_coefficient_mu          22.136
_exptl_absorpt_correction_type         'MULTI-SCANS'
_exptl_absorpt_process_details         '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.005
_exptl_absorpt_correction_T_max        0.012
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.7107
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             \w-2\q
_diffrn_reflns_number                  4220
_diffrn_reflns_av_R_equivalents        0.046
_diffrn_reflns_theta_max               27.53
_diffrn_measured_fraction_theta_max    0.9987
_diffrn_reflns_theta_full              27.53
_diffrn_measured_fraction_theta_full   0.9987
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             18
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             18
_diffrn_reflns_limit_l_min             -28
_diffrn_reflns_limit_l_max             0
_diffrn_standards_number               3
_diffrn_standards_interval_count       0
_diffrn_standards_decay_%              1.50
_reflns_number_total                   3812
_reflns_number_gt                      2320
_reflns_threshold_expression           F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0420
_refine_ls_wR_factor_ref               0.0450
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               2320
_refine_ls_number_parameters           190
_refine_ls_goodness_of_fit_ref         1.128
_refine_ls_weighting_scheme            unit
_refine_ls_weighting_details
'w = 1.0'
_refine_ls_shift/su_max                0.1240
_refine_diff_density_max               1.76
_refine_diff_density_min               -1.59
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'C' 'C'  0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'O' 'O'  0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Cr' 'Cr'  0.321 0.624
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'W' 'W'  -0.849 6.872
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'P' 'P'  0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'N' 'N'  0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 W(1)   W  0.33200(5)  0.44567(5)  0.16398(4)  0.0230(2)   Uani 1.00 1 d . . .
 W(2)   W  0.55865(5)  0.67845(5)  0.16419(4)  0.0225(2)   Uani 1.00 1 d . . .
 W(3)   W  0.40632(6)  0.59872(6)  0.02479(3)  0.0324(2)   Uani 1.00 1 d . . .
 Cr(1)  Cr 0.5328(3)   0.2853(3)   0.2500      0.031(1)    Uani 1.00 2 d S . .
 Cr(2)  Cr 0.9246(4)   0.8614(4)   0.1535(3)   0.022(1)    Uiso 0.50 1 d P . .
 P(1)   P  0.3333      0.6667      0.1590(3)   0.020(1)    Uani 1.00 3 d S . .
 O(1)   O  0.4573(9)   0.5514(9)   0.1782(6)   0.025(3)    Uani 1.00 1 d . . .
 O(2)   O  0.350(1)    0.495(1)    0.0816(6)   0.034(4)    Uani 1.00 1 d . . .
 O(3)   O  0.283(1)    0.5625(8)   0.1802(5)   0.022(3)    Uani 1.00 1 d . . .
 O(4)   O  0.315(1)    0.431(1)    0.2500      0.023(4)    Uani 1.00 2 d S . .
 O(5)   O  0.1958(9)   0.3801(9)   0.1502(6)   0.028(3)    Uani 1.00 1 d . . .
 O(6)   O  0.349(1)    0.3508(9)   0.1478(8)   0.039(4)    Uani 1.00 1 d . . .
 O(7)   O  0.5099(9)   0.661(1)    0.0813(6)   0.028(4)    Uani 1.00 1 d . . .
 O(8)   O  0.575(1)    0.698(1)    0.2500      0.027(5)    Uani 1.00 2 d S . .
 O(9)   O  0.6545(9)   0.6626(9)   0.1488(7)   0.032(4)    Uani 1.00 1 d . . .
 O(10)  O  0.3333      0.6667      0.0872(8)   0.020(4)    Uani 1.00 3 d S . .
 O(11)  O  0.454(1)    0.557(1)    -0.0291(7)  0.052(5)    Uani 1.00 1 d . . .
 O(12)  O  0.279(1)    0.555(1)    -0.0083(5)  0.031(4)    Uani 1.00 1 d . . .
 O(13)  O  0.6667      0.3333      0.2500      0.032(7)    Uiso 1.00 6 d S . .
 O(14)  O  0.503(1)    0.188(1)    0.1872(9)   0.057(5)    Uiso 1.00 1 d . . .
 O(15)  O  0.385(2)    0.234(2)    0.2500      0.059(7)    Uiso 1.00 2 d S . .
 O(16)  O  0.538(1)    0.373(1)    0.1842(8)   0.054(4)    Uiso 1.00 1 d . . .
 O(17)  O  0.842(2)    0.715(2)    0.156(1)    0.031(6)    Uiso 0.50 1 d P . .
 O(18)  O  1.002(2)    0.846(2)    0.090(1)    0.038(7)    Uiso 0.50 1 d P . .
 O(19)  O  1.001(2)    0.846(2)    0.220(1)    0.027(6)    Uiso 0.50 1 d P . .
 O(20)  O  0.837(2)    0.858(2)    0.091(1)    0.036(7)    Uiso 0.50 1 d P . .
 O(21)  O  0.834(2)    0.855(2)    0.220(1)    0.032(6)    Uiso 0.50 1 d P . .
 O(22)  O  1.0000      1.0000      0.152(2)    0.021(8)    Uiso 0.50 3 d SP . .
 O(23)  O  0.825(3)    0.631(3)    0.063(2)    0.19(2)     Uiso 1.00 1 d . . .
 N(1)   N  0.321(2)    0.332(2)    -0.004(1)   0.031(5)    Uiso 0.67 1 d P . .
 C(1)   C  0.602(1)    0.452(1)    0.164(1)    0.035(4)    Uiso 1.00 1 d . . .
 C(2)   C  1.087(4)    0.896(4)    0.2500      0.07(1)     Uiso 1.00 2 d S . .
 C(3)   C  0.814(3)    0.914(3)    0.077(2)    0.026(8)    Uiso 0.50 1 d P . .
_cod_database_code 1100929
