#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000189.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_4000189
_journal_name_full               'Chemistry of Materials'
_journal_year                    2002
_chemical_formula_moiety         '[Fe(H2O)4]3[W6S8(CN)6](H2O)24.5'
_chemical_formula_sum            'C6 H0 Fe3 N6 O36.5 S8 W6'
_chemical_formula_weight         2267.25
_chemical_name_common            'linked tugsten sulfido cyanide cluster'
_chemical_name_systematic
;
tri iron(II) octakis(mu!3$-sulfido)-hexakis(cyanide)
-hexa-tungsten- 24.6(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                 94.940(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6008(15)
_cell_length_b                   21.968(2)
_cell_length_c                   18.286(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    165(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     5843.6(11)
_diffrn_ambient_temperature      165(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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15533
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    12.848
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.693193
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'brown red'
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3027
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0292P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                2375
_reflns_number_total             3027
_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_original_formula_sum        'C6 H0 Fe3 N6 O36.50 S8 W6'
_cod_database_code               4000189
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 0.25577(5) 0.29357(3) 0.08969(4) 0.0135(2) Uani 1 1 d . . .
W2 W 0.25709(5) 0.17560(3) 0.05241(4) 0.0123(2) Uani 1 1 d . . .
W3 W 0.12038(5) 0.24778(3) -0.00214(4) 0.0144(2) Uani 1 1 d . . .
S4 S 0.1437(3) 0.2198(2) 0.1286(3) 0.0258(13) Uani 1 1 d . . .
S5 S 0.3809(3) 0.2231(2) 0.1325(3) 0.0274(13) Uani 1 1 d . . .
S6 S 0.1295(3) 0.3554(2) 0.0319(3) 0.0266(13) Uani 1 1 d . . .
S7 S 0.3678(3) 0.35977(19) 0.0352(3) 0.0224(12) Uani 1 1 d . . .
Fe1 Fe 0.25527(19) -0.04006(11) 0.19598(15) 0.0242(7) Uani 1 1 d . . .
Fe2 Fe -0.2500 0.2500 0.0000 0.0525(15) Uani 1 2 d S . .
O11 O 0.3293(9) -0.0911(5) 0.1182(7) 0.043(4) Uani 1 1 d . . .
O12 O 0.3809(10) -0.0185(6) 0.2559(8) 0.057(4) Uani 1 1 d . . .
O13 O 0.1251(10) -0.0566(6) 0.1318(7) 0.053(4) Uani 1 1 d . . .
O14 O 0.1855(9) 0.0124(5) 0.2765(7) 0.043(4) Uani 1 1 d . . .
O21 O -0.2492(10) 0.1603(6) 0.0451(10) 0.077(6) Uani 1 1 d . . .
O22 O -0.2250(9) 0.2858(5) 0.1118(8) 0.053(4) Uani 1 1 d . . .
C1 C 0.2600(11) 0.3494(7) 0.1885(9) 0.013(4) Uiso 1 1 d . . .
N1 N 0.2399(10) -0.1178(6) 0.2621(8) 0.027(4) Uiso 1 1 d . . .
C2 C 0.2625(12) 0.0886(8) 0.1078(9) 0.021(5) Uiso 1 1 d . . .
N2 N 0.2684(11) 0.0419(7) 0.1356(8) 0.034(4) Uiso 1 1 d . . .
C3 C -0.0277(15) 0.2445(9) -0.0047(11) 0.039(6) Uiso 1 1 d . . .
N3 N -0.1072(13) 0.2444(8) -0.0055(10) 0.054(5) Uiso 1 1 d . . .
O1S O 0.2419(9) -0.0149(6) 0.4197(7) 0.050(4) Uiso 1 1 d . . .
O2S O 0.0206(10) -0.1479(6) 0.1779(8) 0.057(4) Uiso 1 1 d . . .
O3S O 0.1321(10) -0.0688(7) -0.0197(8) 0.065(5) Uiso 1 1 d . . .
O4S O 0.3703(10) 0.2518(6) 0.3118(8) 0.058(4) Uiso 1 1 d . . .
O5S O -0.3962(16) 0.0339(10) 0.0000(13) 0.143(9) Uiso 1 1 d . . .
O6S O 0.0338(14) 0.0666(9) 0.1122(10) 0.051(8) Uiso 0.73(3) 1 d P . .
O6T O -0.019(4) 0.115(3) 0.102(3) 0.07(3) Uiso 0.27(3) 1 d P . .
O7S O -0.204(3) 0.1338(10) 0.2230(17) 0.055(10) Uiso 0.74(11) 1 d P . .
O7T O -0.242(6) 0.138(2) 0.238(3) 0.01(3) Uiso 0.26(11) 1 d P . .
O8S O 0.4774(16) -0.1136(13) 0.3249(13) 0.058(10) Uiso 0.65(4) 1 d P . .
O8T O 0.488(2) -0.0720(19) 0.355(2) 0.030(16) Uiso 0.35(4) 1 d P . .
O9S O 0.5000 0.0754(17) 0.2500 0.075(17) Uiso 0.60(4) 2 d SP . .
O9T O 0.572(3) 0.1009(17) 0.219(2) 0.07(2) Uiso 0.40(4) 1 d P . .
O10S O -0.0912(15) 0.2176(10) 0.1718(12) 0.086(10) Uiso 0.79(3) 1 d P . .
O10T O -0.044(4) 0.279(3) 0.192(3) 0.04(3) Uiso 0.21(3) 1 d P . .
O10U O 0.0000 0.2970(19) 0.2500 0.140(16) Uiso 0.79(3) 2 d SP . .
O11S O -0.5083(19) 0.0653(12) 0.0885(15) 0.030(11) Uiso 0.42(3) 1 d P . .
O13S O -0.370(4) 0.140(2) 0.138(3) 0.099(18) Uiso 0.42(3) 1 d P . .
O12S O -0.432(4) 0.120(2) 0.072(4) 0.06(3) Uiso 0.29(6) 1 d P . .
O12T O -0.453(5) 0.135(3) 0.121(4) 0.07(3) Uiso 0.29(6) 1 d P . .
O14S O 0.0000 0.113(3) 0.2500 0.19(4) Uiso 0.61(7) 2 d SP . .
O15S O 0.0000 0.008(3) 0.2500 0.34(5) Uiso 0.98(10) 2 d SP . .
