#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:29:39 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239970 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/06/4350626.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_4350626
loop_
_publ_author_name
'Benbellat, Noura'
'Gavrilenko, Konstantin S.'
'Le Gal, Yann'
'Cador, Olivier'
'Golhen, Stéphane'
'Gouasmia, Abdelkrim'
'Fabre, Jean-Marc'
'Ouahab, Lahcène'
_publ_section_title
;
 Co(II)-Co(II) paddlewheel complex with a redox-active ligand derived from
 TTF.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10440
_journal_page_last               10442
_journal_paper_doi               10.1021/ic061680v
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C60 H50 Co2 N2 O8 S8'
_chemical_formula_weight         1301.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.997(14)
_cell_angle_beta                 75.740(14)
_cell_angle_gamma                62.635(12)
_cell_formula_units_Z            1
_cell_length_a                   9.667(3)
_cell_length_b                   10.577(3)
_cell_length_c                   16.558(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1457.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare al, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 'CCD plate'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'?'
_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  0.0831
_diffrn_reflns_av_sigmaI/netI    0.1219
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15813
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             670
_refine_diff_density_max         1.562
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0975P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1937
_reflns_number_gt                3587
_reflns_number_total             5900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061680vsi20061109_053821.cif
_cod_data_source_block           100k
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multiscan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1457.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350626
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_refinement_flags
Co Co 0.15171(8) -0.02625(7) -0.03547(4) 0.0181(2) Uani 1 1 d .
O1 O -0.1004(4) -0.1521(4) -0.0226(2) 0.0222(8) Uani 1 1 d .
O2 O 0.1552(4) -0.2011(4) -0.0757(2) 0.0243(9) Uani 1 1 d .
O3 O 0.2120(4) -0.1443(4) 0.0707(2) 0.0237(8) Uani 1 1 d .
O4 O -0.0426(4) -0.0944(4) 0.1288(2) 0.0252(9) Uani 1 1 d .
S1 S 1.17740(18) -0.13348(16) -0.29657(9) 0.0319(4) Uani 1 1 d .
S2 S 1.39905(17) -0.34577(16) -0.42445(9) 0.0309(4) Uani 1 1 d .
S3 S 1.40818(18) 0.02266(16) -0.33141(10) 0.0335(4) Uani 1 1 d .
S4 S 1.64299(17) -0.19513(16) -0.45337(9) 0.0316(4) Uani 1 1 d .
N N 0.3799(5) -0.0651(4) -0.0986(3) 0.0201(10) Uani 1 1 d .
C1 C 0.0372(6) -0.2299(5) -0.0620(3) 0.0186(11) Uani 1 1 d .
C2 C 0.0666(6) -0.3657(5) -0.0960(3) 0.0200(11) Uani 1 1 d .
C3 C 0.2195(7) -0.4575(6) -0.1370(4) 0.0329(14) Uani 1 1 d .
H3 H 0.3038 -0.4315 -0.1443 0.039 Uiso 1 1 calc R
C4 C 0.2502(7) -0.5861(6) -0.1674(4) 0.0412(17) Uani 1 1 d .
H4 H 0.3549 -0.6481 -0.1954 0.049 Uiso 1 1 calc R
C5 C 0.1268(7) -0.6241(6) -0.1567(4) 0.0317(14) Uani 1 1 d .
H5 H 0.1470 -0.7123 -0.1773 0.038 Uiso 1 1 calc R
C6 C -0.0244(7) -0.5337(6) -0.1162(3) 0.0273(13) Uani 1 1 d .
H6 H -0.1089 -0.5593 -0.1092 0.033 Uiso 1 1 calc R
C7 C -0.0539(6) -0.4072(5) -0.0858(3) 0.0217(12) Uani 1 1 d .
H7 H -0.1586 -0.3466 -0.0571 0.026 Uiso 1 1 calc R
C8 C 0.1049(6) -0.1564(5) 0.1285(3) 0.0198(11) Uani 1 1 d .
C9 C 0.1557(6) -0.2527(5) 0.2007(3) 0.0195(11) Uani 1 1 d .
C10 C 0.3157(7) -0.3478(6) 0.1958(4) 0.0278(13) Uani 1 1 d .
H10 H 0.3936 -0.3480 0.1478 0.033 Uiso 1 1 calc R
C11 C 0.3615(7) -0.4420(6) 0.2609(4) 0.0364(15) Uani 1 1 d .
H11 H 0.4708 -0.5068 0.2573 0.044 Uiso 1 1 calc R
C12 C 0.2475(7) -0.4426(6) 0.3324(4) 0.0336(14) Uani 1 1 d .
H12 H 0.2789 -0.5081 0.3766 0.040 Uiso 1 1 calc R
C13 C 0.0883(7) -0.3463(6) 0.3374(4) 0.0318(14) Uani 1 1 d .
H13 H 0.0105 -0.3442 0.3859 0.038 Uiso 1 1 calc R
C14 C 0.0430(7) -0.2532(6) 0.2717(3) 0.0259(13) Uani 1 1 d .
H14 H -0.0664 -0.1888 0.2751 0.031 Uiso 1 1 calc R
C15 C 0.4772(7) -0.1811(6) -0.1452(4) 0.0302(14) Uani 1 1 d .
H15 H 0.4400 -0.2491 -0.1478 0.036 Uiso 1 1 calc R
C16 C 0.6284(6) -0.2070(6) -0.1896(3) 0.0276(13) Uani 1 1 d .
H16 H 0.6912 -0.2903 -0.2224 0.033 Uiso 1 1 calc R
C17 C 0.6899(6) -0.1112(5) -0.1864(3) 0.0200(11) Uani 1 1 d .
C18 C 0.5901(6) 0.0070(6) -0.1359(3) 0.0247(12) Uani 1 1 d .
H18 H 0.6259 0.0746 -0.1298 0.030 Uiso 1 1 calc R
C19 C 0.4396(6) 0.0261(6) -0.0948(3) 0.0224(12) Uani 1 1 d .
H19 H 0.3738 0.1087 -0.0617 0.027 Uiso 1 1 calc R
C20 C 0.8474(6) -0.1281(6) -0.2302(3) 0.0237(12) Uani 1 1 d .
H20 H 0.8786 -0.0598 -0.2194 0.028 Uiso 1 1 calc R
C21 C 0.9536(6) -0.2320(6) -0.2850(3) 0.0236(12) Uani 1 1 d .
H21 H 0.9223 -0.2992 -0.2974 0.028 Uiso 1 1 calc R
C22 C 1.1096(6) -0.2483(6) -0.3258(3) 0.0257(13) Uani 1 1 d .
C23 C 1.2136(6) -0.3463(6) -0.3836(3) 0.0274(13) Uani 1 1 d .
C24 C 1.1877(7) -0.4590(7) -0.4146(4) 0.0424(17) Uani 1 1 d .
H24A H 1.2842 -0.5197 -0.4541 0.064 Uiso 1 1 calc R
H24B H 1.0978 -0.4141 -0.4426 0.064 Uiso 1 1 calc R
H24C H 1.1642 -0.5170 -0.3676 0.064 Uiso 1 1 calc R
C25 C 1.3594(6) -0.1957(6) -0.3710(3) 0.0254(12) Uani 1 1 d .
C26 C 1.4568(7) -0.1327(6) -0.3840(3) 0.0277(13) Uani 1 1 d .
C27 C 1.5912(7) 0.1664(6) -0.3557(4) 0.0372(15) Uani 1 1 d .
H27A H 1.4932 0.2226 -0.3156 0.056 Uiso 1 1 calc R
H27B H 1.6039 0.2256 -0.4046 0.056 Uiso 1 1 calc R
H27C H 1.6830 0.1333 -0.3297 0.056 Uiso 1 1 calc R
C28 C 1.5815(7) 0.0409(6) -0.3820(3) 0.0281(13) Uani 1 1 d .
C29 C 1.6875(7) -0.0572(6) -0.4376(3) 0.0280(13) Uani 1 1 d .
C30 C 1.8425(6) -0.0630(6) -0.4865(4) 0.0349(15) Uani 1 1 d .
H30A H 1.9002 -0.1483 -0.5212 0.052 Uiso 1 1 calc R
H30B H 1.9070 -0.0664 -0.4482 0.052 Uiso 1 1 calc R
H30C H 1.8220 0.0219 -0.5222 0.052 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co O2 166.63(14) 2 .
O1 Co O4 90.37(14) 2 2
O2 Co O4 90.62(15) . 2
O1 Co N 96.99(15) 2 .
O2 Co N 96.19(16) . .
O4 Co N 95.36(15) 2 .
O1 Co O3 89.77(14) 2 .
O2 Co O3 86.36(14) . .
O4 Co O3 167.29(14) 2 .
N Co O3 97.24(16) . .
O1 Co Co 85.17(10) 2 2
O2 Co Co 81.83(10) . 2
O4 Co Co 80.77(10) 2 2
N Co Co 175.61(13) . 2
O3 Co Co 86.58(10) . 2
C1 O1 Co 122.3(3) . 2
C1 O2 Co 125.7(3) . .
C8 O3 Co 120.0(3) . .
C8 O4 Co 128.0(3) . 2
C25 S1 C22 96.1(3) . .
C25 S2 C23 96.6(3) . .
C28 S3 C26 96.2(3) . .
C26 S4 C29 96.6(3) . .
C15 N C19 116.1(4) . .
C15 N Co 122.8(4) . .
C19 N Co 121.2(3) . .
O1 C1 O2 124.8(5) . .
O1 C1 C2 118.3(5) . .
O2 C1 C2 116.9(4) . .
C7 C2 C3 118.2(5) . .
C7 C2 C1 121.9(5) . .
C3 C2 C1 119.8(5) . .
C4 C3 C2 120.7(5) . .
C3 C4 C5 119.6(5) . .
C6 C5 C4 119.8(5) . .
C7 C6 C5 120.3(5) . .
C6 C7 C2 121.2(5) . .
O4 C8 O3 124.4(5) . .
O4 C8 C9 117.4(5) . .
O3 C8 C9 118.1(5) . .
C14 C9 C10 119.3(5) . .
C14 C9 C8 120.5(5) . .
C10 C9 C8 120.1(5) . .
C11 C10 C9 120.0(5) . .
C10 C11 C12 120.5(5) . .
C13 C12 C11 119.2(5) . .
C12 C13 C14 120.0(5) . .
C13 C14 C9 120.9(5) . .
N C15 C16 123.6(5) . .
C15 C16 C17 120.4(5) . .
C18 C17 C16 115.8(5) . .
C18 C17 C20 119.1(5) . .
C16 C17 C20 125.0(5) . .
C19 C18 C17 120.1(5) . .
N C19 C18 124.0(5) . .
C21 C20 C17 126.0(5) . .
C20 C21 C22 124.9(5) . .
C23 C22 C21 125.8(5) . .
C23 C22 S1 116.0(4) . .
C21 C22 S1 118.2(4) . .
C22 C23 C24 125.9(5) . .
C22 C23 S2 117.4(4) . .
C24 C23 S2 116.7(4) . .
C26 C25 S2 124.3(4) . .
C26 C25 S1 122.5(5) . .
S2 C25 S1 113.3(3) . .
C25 C26 S4 124.3(5) . .
C25 C26 S3 122.7(4) . .
S4 C26 S3 113.0(3) . .
C29 C28 C27 127.8(5) . .
C29 C28 S3 117.2(5) . .
C27 C28 S3 115.0(4) . .
C28 C29 C30 125.9(5) . .
C28 C29 S4 116.9(4) . .
C30 C29 S4 117.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co O1 2.019(3) 2
Co O2 2.024(3) .
Co O4 2.053(4) 2
Co N 2.064(4) .
Co O3 2.072(4) .
Co Co 2.6937(15) 2
O1 C1 1.253(6) .
O1 Co 2.019(3) 2
O2 C1 1.274(6) .
O3 C8 1.268(6) .
O4 C8 1.266(6) .
O4 Co 2.053(4) 2
S1 C25 1.764(5) .
S1 C22 1.780(6) .
S2 C25 1.751(6) .
S2 C23 1.755(6) .
S3 C28 1.764(6) .
S3 C26 1.766(6) .
S4 C26 1.752(6) .
S4 C29 1.763(6) .
N C15 1.340(7) .
N C19 1.347(6) .
C1 C2 1.484(7) .
C2 C7 1.391(7) .
C2 C3 1.391(7) .
C3 C4 1.384(8) .
C4 C5 1.391(8) .
C5 C6 1.375(8) .
C6 C7 1.366(7) .
C8 C9 1.497(7) .
C9 C14 1.393(7) .
C9 C10 1.393(7) .
C10 C11 1.385(8) .
C11 C12 1.406(8) .
C12 C13 1.388(8) .
C13 C14 1.387(8) .
C15 C16 1.380(7) .
C16 C17 1.401(7) .
C17 C18 1.394(7) .
C17 C20 1.454(7) .
C18 C19 1.377(7) .
C20 C21 1.353(7) .
C21 C22 1.430(7) .
C22 C23 1.346(7) .
C23 C24 1.495(8) .
C25 C26 1.348(8) .
C27 C28 1.495(8) .
C28 C29 1.328(8) .
C29 C30 1.496(7) .
