#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000190.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_4000190
_journal_name_full               'Chemistry of Materials'
_journal_year                    2002
_chemical_formula_moiety         '[Co(H2O)4]3[W6S8(CN)6](H2O)23'
_chemical_formula_sum            'C6 H70 Co3 N6 O35 S8 W6'
_chemical_formula_weight         2252.49
_chemical_melting_point          ?
_chemical_name_common            'linked tugsten sulfido cyanide cluster'
_chemical_name_systematic
;
tri cobalt(II) octakis(mu!3$-sulfido)-hexakis(cyanide)
-hexa-tungsten- 23(water)solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.879(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.448(9)
_cell_length_b                   21.885(13)
_cell_length_c                   18.030(10)
_cell_measurement_temperature    438(2)
_cell_volume                     5680(6)
_diffrn_ambient_temperature      438(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12089
_diffrn_reflns_theta_max         21.03
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    13.324
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.379214
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'brown red'
_exptl_crystal_density_diffrn    2.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             4044
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.688
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.688
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.265
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                2554
_reflns_number_total             3068
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4000190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
W1 W 0.25474(6) 0.20662(4) 0.09125(5) 0.0154(3) Uani 1 1 d . . .
W2 W 0.25780(7) 0.32487(4) 0.05245(5) 0.0175(3) Uani 1 1 d . . .
W3 W 0.11961(6) 0.25301(4) -0.00202(6) 0.0185(3) Uani 1 1 d . . .
S4 S 0.1419(4) 0.2815(3) 0.1304(3) 0.0276(16) Uani 1 1 d . . .
S6 S 0.1263(4) 0.1447(3) 0.0335(4) 0.0305(17) Uani 1 1 d . . .
S5 S 0.3810(4) 0.2766(3) 0.1345(3) 0.0303(17) Uani 1 1 d . . .
S7 S 0.3677(4) 0.1395(3) 0.0364(3) 0.0278(16) Uani 1 1 d . . .
Co1 Co 0.2446(3) 0.04011(14) 0.30560(19) 0.0323(9) Uani 1 1 d . . .
Co2 Co -0.2500 0.2500 0.0000 0.0507(17) Uani 1 2 d S . .
O11 O 0.3142(14) -0.0108(9) 0.2261(11) 0.073(7) Uani 1 1 d . . .
O12 O 0.1178(13) 0.0217(9) 0.2443(12) 0.073(7) Uani 1 1 d . . .
O13 O 0.1696(14) 0.0899(8) 0.3837(10) 0.062(6) Uani 1 1 d . . .
O14 O 0.3712(12) 0.0576(10) 0.3692(11) 0.069(7) Uani 1 1 d . . .
O21 O -0.2555(14) 0.3372(9) 0.0472(14) 0.087(8) Uani 1 1 d . . .
O22 O -0.2291(13) 0.2153(8) 0.1111(12) 0.066(6) Uani 1 1 d . . .
C1 C 0.2558(15) 0.1509(10) 0.1908(12) 0.022(6) Uiso 1 1 d . . .
N1 N 0.2584(13) 0.1175(9) 0.2399(11) 0.033(5) Uiso 1 1 d . . .
C2 C 0.2676(16) 0.4106(11) 0.1076(13) 0.026(6) Uiso 1 1 d . . .
N2 N 0.2703(15) 0.4585(10) 0.1365(12) 0.045(6) Uiso 1 1 d . . .
C3 C -0.0273(19) 0.2551(11) -0.0069(14) 0.038(7) Uiso 1 1 d . . .
N3 N -0.1062(18) 0.2579(11) -0.0031(14) 0.068(8) Uiso 1 1 d . . .
O1S O 0.2468(13) 0.0156(8) 0.0794(10) 0.056(6) Uiso 1 1 d . . .
O2S O -0.1346(14) 0.4321(9) 0.0207(11) 0.067(6) Uiso 1 1 d . . .
O3S O 0.249(7) 0.361(2) 0.274(2) 0.05(2) Uiso 0.45(13) 1 d P . .
O3T O 0.199(6) 0.3683(19) 0.279(2) 0.059(19) Uiso 0.55(13) 1 d P . .
O4S O 0.0351(18) 0.4352(12) 0.1113(14) 0.049(11) Uiso 0.68(4) 1 d P . .
O4T O -0.028(5) 0.379(3) 0.104(4) 0.08(3) Uiso 0.32(4) 1 d P . .
O5S O 0.3735(17) 0.2468(12) 0.3114(14) 0.065(10) Uiso 0.78(4) 1 d P . .
O5T O 0.411(5) 0.195(3) 0.330(4) 0.02(3) Uiso 0.22(4) 1 d P . .
O5U O 0.483(2) 0.1462(14) 0.3210(16) 0.091(13) Uiso 0.78(4) 1 d P . .
O6S O 0.089(2) -0.0365(14) 0.0056(16) 0.113(16) Uiso 0.88(6) 1 d P . .
O7S O -0.433(2) 0.3688(16) 0.1057(19) 0.124(15) Uiso 0.82(4) 1 d P . .
O7T O -0.501(5) 0.435(4) 0.087(4) 0.02(3) Uiso 0.18(4) 1 d P . .
O8S O 0.019(3) 0.120(2) 0.181(2) 0.08(2) Uiso 0.57(8) 1 d P . .
O8T O 0.011(7) 0.075(6) 0.140(7) 0.23(6) Uiso 0.43(8) 1 d P . .
O9T O 0.0000 -0.078(3) 0.2500 0.09(3) Uiso 0.56(6) 2 d SP . .
O9S O 0.081(4) -0.102(2) 0.220(3) 0.09(3) Uiso 0.44(6) 1 d P . .
O10S O -0.090(2) 0.2763(16) 0.1751(19) 0.110(19) Uiso 0.75(6) 1 d P . .
O11S O 0.0000 0.197(4) 0.2500 0.04(5) Uiso 0.29(11) 2 d SP . .
O12S O 0.0000 0.401(4) 0.2500 0.36(8) Uiso 0.96(15) 2 d SP . .
O13S O 0.5000 0.032(7) 0.2500 0.51(14) Uiso 0.90(19) 2 d SP . .
O14S O -0.036(6) 0.199(4) 0.190(6) 0.14(6) Uiso 0.36(9) 1 d P . .
