#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/16/4331645.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4331645
loop_
_publ_author_name
'Murata, Masaki'
'Habe, Satoru'
'Araki, Shingo'
'Namiki, Kosuke'
'Yamada, Teppei'
'Nakagawa, Norikiyo'
'Nankawa, Takuya'
'Nihei, Masayuki'
'Mizutani, Jun'
'Kurihara, Masato'
'Nishihara, Hiroshi'
_publ_section_title
;
 Synthesis of Heterometal Cluster Complexes by the Reaction of
 Cobaltadichalcogenolato Complexes with Groups 6 and 8 Metal Carbonyls
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1108
_journal_page_last               1116
_journal_paper_doi               10.1021/ic0513282
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C24 H18 Co2 O2 S4 W '
_chemical_formula_sum            'C24 H18 Co2 O2 S4 W'
_chemical_formula_weight         768.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.27(2)
_cell_angle_beta                 96.18(1)
_cell_angle_gamma                84.12(2)
_cell_formula_units_Z            2
_cell_length_a                   11.672(2)
_cell_length_b                   16.107(4)
_cell_length_c                   6.505(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.24
_cell_measurement_theta_min      28.57
_cell_volume                     1203.5(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    DirectMethod
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9959
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5813
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    6.504
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.12
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4217
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                4217
_reflns_number_total             5539
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            ic0513282sup1.cif
_cod_data_source_block           WCo2S
_cod_original_formula_sum        'C24 H18 Co2 O2 S4 W '
_cod_database_code               4331645
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
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
W(1) W 0.17798(3) 0.20457(2) 0.1752(1) 0.0250(1) Uani 1.00 1 d
Co(1) Co 0.2837(1) 0.0623(1) 0.2641(2) 0.0298(2) Uani 1.00 1 d
Co(2) Co 0.0225(1) 0.3167(1) 0.0398(2) 0.0344(3) Uani 1.00 1 d
S(1) S 0.2823(2) 0.1691(1) 0.5108(3) 0.0295(4) Uani 1.00 1 d
S(2) S 0.3752(2) 0.1446(1) 0.0984(3) 0.0316(4) Uani 1.00 1 d
S(3) S 0.1066(2) 0.3396(1) 0.3602(3) 0.042(1) Uani 1.00 1 d
S(4) S 0.2003(2) 0.3154(1) -0.0511(3) 0.035(1) Uani 1.00 1 d
O(2) O -0.036(1) 0.128(1) 0.308(1) 0.068(2) Uani 1.00 1 d
O(1) O 0.084(1) 0.095(1) -0.223(1) 0.062(2) Uani 1.00 1 d
C(1) C 0.419(1) 0.2066(4) 0.500(1) 0.030(2) Uani 1.00 1 d
C(2) C 0.481(1) 0.246(1) 0.674(1) 0.043(2) Uani 1.00 1 d
C(3) C 0.588(1) 0.272(1) 0.650(2) 0.060(3) Uani 1.00 1 d
C(4) C 0.635(1) 0.258(1) 0.456(2) 0.059(3) Uani 1.00 1 d
C(5) C 0.572(1) 0.219(1) 0.282(2) 0.047(2) Uani 1.00 1 d
C(6) C 0.464(1) 0.194(1) 0.307(1) 0.033(2) Uani 1.00 1 d
C(7) C 0.214(1) 0.406(1) 0.324(2) 0.051(3) Uani 1.00 1 d
C(8) C 0.253(1) 0.465(1) 0.480(2) 0.072(3) Uani 1.00 1 d
C(9) C 0.339(1) 0.512(1) 0.441(3) 0.12(1) Uani 1.00 1 d
C(10) C 0.385(1) 0.501(1) 0.245(3) 0.10(1) Uani 1.00 1 d
C(11) C 0.345(1) 0.441(1) 0.085(2) 0.078(3) Uani 1.00 1 d
C(12) C 0.259(1) 0.394(1) 0.133(1) 0.041(2) Uani 1.00 1 d
C(13) C 0.209(1) -0.030(1) 0.383(2) 0.072(3) Uani 1.00 1 d
C(14) C 0.184(1) -0.035(1) 0.166(2) 0.069(3) Uani 1.00 1 d
C(15) C 0.288(1) -0.049(1) 0.076(2) 0.073(3) Uani 1.00 1 d
C(16) C 0.382(1) -0.051(1) 0.229(2) 0.079(4) Uani 1.00 1 d
C(17) C 0.335(1) -0.040(1) 0.428(2) 0.079(4) Uani 1.00 1 d
C(18) C -0.132(1) 0.269(1) -0.056(2) 0.090(3) Uani 1.00 1 d
C(19) C -0.081(1) 0.296(1) -0.234(2) 0.083(4) Uani 1.00 1 d
C(20) C -0.072(1) 0.382(1) -0.192(2) 0.075(4) Uani 1.00 1 d
C(21) C -0.113(1) 0.411(1) -0.003(2) 0.067(3) Uani 1.00 1 d
C(22) C -0.147(1) 0.342(1) 0.092(2) 0.066(3) Uani 1.00 1 d
C(23) C 0.124(1) 0.132(1) -0.085(1) 0.043(2) Uani 1.00 1 d
C(24) C 0.044(1) 0.157(1) 0.271(1) 0.045(2) Uani 1.00 1 d
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)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Co Co 0.349 0.972
;
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)
;
S S 0.125 0.123
;
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)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Co(2) W(1) Co(1) 161.99(4)
W(1) Co(1) S(1) 61.55(5)
S(1) W(1) Co(1) 52.03(5)
W(1) Co(1) S(2) 61.80(6)
S(2) W(1) Co(1) 51.84(5)
S(3) W(1) Co(1) 138.44(5)
S(4) W(1) Co(1) 137.89(6)
C(23) W(1) Co(1) 80.7(3)
C(24) W(1) Co(1) 82.6(3)
W(1) Co(1) C(13) 124.8(3)
W(1) Co(1) C(14) 111.8(3)
W(1) Co(1) C(15) 126.8(3)
W(1) Co(1) C(16) 159.7(4)
W(1) Co(1) C(17) 159.1(3)
S(1) W(1) Co(2) 138.35(5)
S(2) W(1) Co(2) 137.83(5)
W(1) Co(2) S(3) 61.68(5)
S(3) W(1) Co(2) 51.89(5)
W(1) Co(2) S(4) 61.83(5)
S(4) W(1) Co(2) 51.85(6)
C(23) W(1) Co(2) 85.1(3)
C(24) W(1) Co(2) 83.9(2)
W(1) Co(2) C(18) 112.2(3)
W(1) Co(2) C(19) 122.6(4)
W(1) Co(2) C(20) 153.9(3)
W(1) Co(2) C(21) 167.4(4)
W(1) Co(2) C(22) 131.0(4)
W(1) S(1) Co(1) 66.42(6)
S(2) W(1) S(1) 73.64(7)
S(3) W(1) S(1) 87.33(6)
S(4) W(1) S(1) 131.72(7)
W(1) S(1) C(1) 102.0(2)
C(23) W(1) S(1) 131.9(3)
C(24) W(1) S(1) 85.4(2)
W(1) S(2) Co(1) 66.36(7)
S(3) W(1) S(2) 132.03(7)
S(4) W(1) S(2) 86.97(7)
W(1) S(2) C(6) 102.2(2)
C(23) W(1) S(2) 84.8(3)
C(24) W(1) S(2) 133.6(3)
W(1) S(3) Co(2) 66.42(5)
S(4) W(1) S(3) 73.51(6)
W(1) S(3) C(7) 102.1(3)
C(23) W(1) S(3) 135.9(3)
C(24) W(1) S(3) 86.3(3)
W(1) S(4) Co(2) 66.32(7)
W(1) S(4) C(12) 101.5(3)
C(23) W(1) S(4) 88.0(3)
C(24) W(1) S(4) 135.0(2)
W(1) C(23) O(1) 173.1(8)
C(24) W(1) C(23) 79.2(3)
W(1) C(24) O(2) 174.1(6)
S(2) Co(1) S(1) 84.14(8)
Co(1) S(1) C(1) 101.9(2)
C(13) Co(1) S(1) 105.0(3)
C(14) Co(1) S(1) 136.6(4)
C(15) Co(1) S(1) 170.5(4)
C(16) Co(1) S(1) 133.7(3)
C(17) Co(1) S(1) 103.2(3)
Co(1) S(2) C(6) 101.4(3)
C(13) Co(1) S(2) 170.4(3)
C(14) Co(1) S(2) 133.3(4)
C(15) Co(1) S(2) 103.6(4)
C(16) Co(1) S(2) 102.9(4)
C(17) Co(1) S(2) 134.4(3)
Co(1) C(13) C(14) 70.1(7)
C(14) Co(1) C(13) 40.0(5)
C(15) Co(1) C(13) 67.0(5)
C(16) Co(1) C(13) 68.9(5)
Co(1) C(13) C(17) 69.7(7)
C(17) Co(1) C(13) 41.6(5)
Co(1) C(14) C(13) 69.9(6)
Co(1) C(14) C(15) 70.0(6)
C(15) Co(1) C(14) 39.6(5)
C(16) Co(1) C(14) 67.8(4)
C(17) Co(1) C(14) 68.3(4)
Co(1) C(15) C(14) 70.5(6)
Co(1) C(15) C(16) 70.5(6)
C(16) Co(1) C(15) 39.8(4)
C(17) Co(1) C(15) 67.5(5)
Co(1) C(16) C(15) 69.7(5)
Co(1) C(16) C(17) 69.8(6)
C(17) Co(1) C(16) 41.0(5)
Co(1) C(17) C(13) 68.7(6)
Co(1) C(17) C(16) 69.2(6)
S(4) Co(2) S(3) 84.16(9)
Co(2) S(3) C(7) 101.7(4)
C(18) Co(2) S(3) 128.7(4)
C(19) Co(2) S(3) 170.3(4)
C(20) Co(2) S(3) 140.1(3)
C(21) Co(2) S(3) 108.0(3)
C(22) Co(2) S(3) 100.4(4)
Co(2) S(4) C(12) 101.9(3)
C(18) Co(2) S(4) 141.5(3)
C(19) Co(2) S(4) 105.6(4)
C(20) Co(2) S(4) 100.9(3)
C(21) Co(2) S(4) 126.7(4)
C(22) Co(2) S(4) 167.0(4)
Co(2) C(18) C(19) 69.5(6)
C(19) Co(2) C(18) 42.4(5)
C(20) Co(2) C(18) 68.1(5)
C(21) Co(2) C(18) 67.7(4)
Co(2) C(18) C(22) 69.2(6)
C(22) Co(2) C(18) 41.7(5)
Co(2) C(19) C(18) 68.2(6)
Co(2) C(19) C(20) 71.5(7)
C(20) Co(2) C(19) 39.3(5)
C(21) Co(2) C(19) 66.5(5)
C(22) Co(2) C(19) 70.1(5)
Co(2) C(20) C(19) 69.2(7)
Co(2) C(20) C(21) 71.0(7)
C(21) Co(2) C(20) 38.6(5)
C(22) Co(2) C(20) 67.8(5)
Co(2) C(21) C(20) 70.4(6)
Co(2) C(21) C(22) 67.8(6)
C(22) Co(2) C(21) 40.4(5)
Co(2) C(22) C(18) 69.1(6)
Co(2) C(22) C(21) 71.8(6)
S(1) C(1) C(6) 116.2(5)
S(1) C(1) C(2) 122.6(6)
S(2) C(6) C(1) 116.4(5)
S(2) C(6) C(5) 122.6(7)
S(3) C(7) C(12) 116.3(7)
S(3) C(7) C(8) 121(1)
S(4) C(12) C(7) 116.4(7)
S(4) C(12) C(11) 121.1(7)
C(6) C(1) C(2) 121.3(7)
C(1) C(2) C(3) 118.0(8)
C(1) C(6) C(5) 121.0(7)
C(2) C(3) C(4) 121.4(9)
C(3) C(4) C(5) 120.1(9)
C(4) C(5) C(6) 118(1)
C(12) C(7) C(8) 121(1)
C(7) C(8) C(9) 118(1)
C(7) C(12) C(11) 122.4(8)
C(8) C(9) C(10) 120(1)
C(9) C(10) C(11) 121(1)
C(10) C(11) C(12) 115(1)
C(13) C(14) C(15) 108(1)
C(17) C(13) C(14) 107(1)
C(13) C(17) C(16) 106(1)
C(14) C(15) C(16) 110(1)
C(15) C(16) C(17) 107(1)
C(18) C(19) C(20) 106(1)
C(22) C(18) C(19) 106(1)
C(18) C(22) C(21) 106(1)
C(19) C(20) C(21) 110(1)
C(20) C(21) C(22) 110(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
W(1) Co(1) 2.581(1)
W(1) Co(2) 2.581(1)
W(1) S(1) 2.477(2)
W(1) S(2) 2.484(2)
W(1) S(3) 2.479(2)
W(1) S(4) 2.484(2)
W(1) C(23) 2.032(7)
W(1) C(24) 1.996(9)
Co(1) S(1) 2.221(2)
Co(1) S(2) 2.216(2)
Co(1) C(13) 2.06(1)
Co(1) C(14) 2.06(1)
Co(1) C(15) 2.052(9)
Co(1) C(16) 2.06(1)
Co(1) C(17) 2.07(1)
Co(2) S(3) 2.216(2)
Co(2) S(4) 2.216(3)
Co(2) C(18) 2.04(1)
Co(2) C(19) 2.06(1)
Co(2) C(20) 2.09(1)
Co(2) C(21) 2.09(1)
Co(2) C(22) 2.04(1)
S(1) C(1) 1.779(8)
S(2) C(6) 1.782(7)
S(3) C(7) 1.78(1)
S(4) C(12) 1.783(7)
O(2) C(24) 1.14(1)
O(1) C(23) 1.11(1)
C(1) C(2) 1.40(1)
C(1) C(6) 1.40(1)
C(2) C(3) 1.39(1)
C(3) C(4) 1.42(2)
C(4) C(5) 1.41(2)
C(5) C(6) 1.40(1)
C(7) C(8) 1.39(1)
C(7) C(12) 1.39(1)
C(8) C(9) 1.38(2)
C(9) C(10) 1.42(3)
C(10) C(11) 1.41(2)
C(11) C(12) 1.40(1)
C(13) C(14) 1.41(2)
C(13) C(17) 1.46(2)
C(14) C(15) 1.39(2)
C(15) C(16) 1.40(2)
C(16) C(17) 1.45(2)
C(18) C(19) 1.48(2)
C(18) C(22) 1.45(2)
C(19) C(20) 1.39(2)
C(20) C(21) 1.38(2)
C(21) C(22) 1.43(2)
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
W(1) O(2) 3.132(8) .
W(1) O(1) 3.135(7) .
W(1) C(1) 3.337(7) .
W(1) C(6) 3.348(7) .
W(1) C(7) 3.342(8) .
W(1) C(12) 3.335(8) .
Co(1) C(1) 3.118(7) .
Co(1) C(6) 3.106(8) .
Co(1) C(23) 3.017(8) .
Co(1) C(24) 3.052(8) .
Co(2) C(7) 3.11(1) .
Co(2) C(12) 3.117(8) .
Co(2) C(23) 3.145(9) .
Co(2) C(24) 3.091(9) .
S(1) S(2) 2.972(3) .
S(1) S(3) 3.422(3) .
S(1) O(1) 3.419(8) 55601
S(1) C(2) 2.795(9) .
S(1) C(6) 2.703(8) .
S(1) C(13) 3.39(1) .
S(1) C(17) 3.36(1) .
S(1) C(23) 3.509(9) 55601
S(1) C(24) 3.054(8) .
S(2) S(4) 3.419(3) .
S(2) C(1) 2.708(6) .
S(2) C(5) 2.794(9) .
S(2) C(15) 3.355(9) .
S(2) C(16) 3.35(1) .
S(2) C(23) 3.064(9) .
S(3) S(4) 2.970(3) .
S(3) C(8) 2.78(1) .
S(3) C(12) 2.699(9) .
S(3) C(21) 3.49(1) .
S(3) C(22) 3.27(1) .
S(3) C(24) 3.08(1) .
S(4) C(7) 2.70(1) .
S(4) C(11) 2.78(1) .
S(4) C(19) 3.41(1) .
S(4) C(20) 3.32(1) .
S(4) C(23) 3.16(1) .
O(2) O(1) 3.292(9) 55601
O(2) C(13) 3.59(2) 55602
O(2) C(18) 3.47(1) .
O(2) C(23) 3.33(1) .
O(1) S(1) 3.419(8) 55401
O(1) O(2) 3.292(9) 55401
O(1) C(13) 3.44(1) 55401
O(1) C(14) 3.49(1) .
O(1) C(14) 3.43(1) 55502
O(1) C(24) 3.52(1) 55401
O(1) C(24) 3.328(9) .
C(1) C(3) 2.39(1) .
C(1) C(4) 2.78(1) .
C(1) C(5) 2.43(1) .
C(2) C(4) 2.44(1) .
C(2) C(5) 2.84(1) .
C(2) C(6) 2.439(9) .
C(2) C(16) 3.47(1) 65602
C(3) C(5) 2.45(2) .
C(3) C(6) 2.78(1) .
C(4) C(6) 2.40(1) .
C(7) C(9) 2.37(2) .
C(7) C(10) 2.75(2) .
C(7) C(11) 2.44(2) .
C(8) C(10) 2.43(2) .
C(8) C(11) 2.87(2) .
C(8) C(12) 2.42(1) .
C(9) C(11) 2.48(2) .
C(9) C(12) 2.77(2) .
C(10) C(12) 2.38(1) .
C(11) C(21) 3.46(1) 56502
C(12) C(21) 3.56(1) 56502
C(13) O(2) 3.59(2) 55602
C(13) O(1) 3.44(1) 55601
C(13) C(15) 2.27(2) .
C(13) C(16) 2.33(2) .
C(13) C(24) 3.51(1) .
C(14) O(1) 3.43(1) 55502
C(14) C(16) 2.30(2) .
C(14) C(17) 2.32(2) .
C(14) C(23) 3.28(1) .
C(14) C(24) 3.39(1) .
C(15) C(17) 2.29(2) .
C(15) C(23) 3.51(1) .
C(16) C(2) 3.47(1) 65602
C(18) C(20) 2.31(2) .
C(18) C(21) 2.30(2) .
C(18) C(23) 3.53(1) .
C(18) C(24) 3.33(1) .
C(19) C(21) 2.28(2) .
C(19) C(22) 2.35(2) .
C(19) C(23) 3.53(2) .
C(20) C(22) 2.30(2) .
C(21) C(11) 3.46(1) 56502
C(21) C(12) 3.56(1) 56502
C(23) S(1) 3.509(9) 55401
C(23) C(24) 2.57(1) .
C(24) O(1) 3.52(1) 55601
