#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:14:43 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/09/7040991.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_7040991
loop_
_publ_author_name
'Tong, Peng'
'Xie, Wenjie'
'Yang, Dawei'
'Wang, Baomin'
'Ji, Xiaoxiao'
'Li, Jianzhe'
'Qu, Jingping'
_publ_section_title
;
 Structural characterization and proton reduction electrocatalysis of
 thiolate-bridged bimetallic (CoCo and CoFe) complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18559
_journal_page_last               18565
_journal_paper_doi               10.1039/c6dt03275c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C25 H31 Co F6 Fe P S2'
_chemical_formula_weight         655.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14cmz3
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-13 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.051(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.773(5)
_cell_length_b                   15.626(5)
_cell_length_c                   10.675(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2725.6(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7400
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.7288
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+2.4300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                2279
_reflns_number_total             2499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03275c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040990--7040994.cif.
;
_cod_original_cell_volume        2725.4(15)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7040991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Co1 Co 0.19120(3) 0.0000 0.63034(4) 0.03683(19) Uani 1 2 d S
Fe1 Fe 0.28830(3) 0.0000 0.47037(4) 0.03392(19) Uani 1 2 d S
S1 S 0.19431(4) 0.09799(5) 0.49225(7) 0.0469(2) Uani 1 1 d .
P1 P 0.5000 0.22344(9) 1.0000 0.0604(3) Uani 1 2 d S
C21 C 0.17833(16) 0.0452(2) 0.3431(3) 0.0494(7) Uani 1 1 d .
C12 C 0.38183(16) 0.04539(19) 0.3893(3) 0.0468(7) Uani 1 1 d .
C1 C 0.2461(2) 0.0000 0.8265(4) 0.0483(9) Uani 1 2 d S
C3 C 0.11417(18) 0.0448(2) 0.7388(3) 0.0571(8) Uani 1 1 d .
C2 C 0.19611(19) 0.0738(2) 0.7923(3) 0.0523(7) Uani 1 1 d .
C15 C 0.4001(2) 0.0000 0.5966(4) 0.0722(17) Uani 1 2 d S
H15A H 0.4093 0.0000 0.6906 0.087 Uiso 1 2 calc SR
C11 C 0.39376(18) 0.0736(3) 0.5177(4) 0.0626(9) Uani 1 1 d .
F4 F 0.5000 0.3246(3) 1.0000 0.1379(19) Uani 1 2 d S
C22 C 0.1651(2) 0.0904(3) 0.2249(3) 0.0711(11) Uani 1 1 d .
H22A H 0.1666 0.1499 0.2235 0.085 Uiso 1 1 calc R
C6 C 0.3347(3) 0.0000 0.8953(4) 0.0672(13) Uani 1 2 d S
H6A H 0.3387 0.0000 0.9865 0.101 Uiso 1 2 d SR
H6B H 0.3610 -0.0502 0.8718 0.101 Uiso 0.50 1 d PR
F3 F 0.4138(2) 0.2219(3) 1.0295(5) 0.1660(17) Uani 1 1 d .
C23 C 0.1502(2) 0.0448(3) 0.1138(3) 0.0943(17) Uani 1 1 d .
H23A H 0.1397 0.0738 0.0357 0.113 Uiso 1 1 calc R
F2 F 0.5000 0.1259(3) 1.0000 0.182(3) Uani 1 2 d S
C17 C 0.3753(2) 0.0989(3) 0.2727(4) 0.0851(13) Uani 1 1 d .
H17A H 0.4290 0.1091 0.2583 0.128 Uiso 1 1 calc R
H17B H 0.3501 0.1525 0.2844 0.128 Uiso 1 1 calc R
H17C H 0.3427 0.0696 0.1997 0.128 Uiso 1 1 calc R
C8 C 0.0411(2) 0.1019(4) 0.6953(4) 0.0930(15) Uani 1 1 d .
H8A H 0.0163 0.1132 0.7664 0.139 Uiso 1 1 calc R
H8B H 0.0021 0.0742 0.6278 0.139 Uiso 1 1 calc R
H8C H 0.0581 0.1549 0.6640 0.139 Uiso 1 1 calc R
C7 C 0.2228(3) 0.1643(3) 0.8150(4) 0.0802(11) Uani 1 1 d .
H7A H 0.2182 0.1814 0.8995 0.120 Uiso 1 1 calc R
H7B H 0.1886 0.2003 0.7520 0.120 Uiso 1 1 calc R
H7C H 0.2786 0.1696 0.8082 0.120 Uiso 1 1 calc R
F1 F 0.4572(3) 0.2259(3) 0.8567(3) 0.1743(18) Uani 1 1 d .
C16 C 0.3986(3) 0.1644(4) 0.5632(7) 0.128(2) Uani 1 1 d .
H16A H 0.4542 0.1840 0.5775 0.192 Uiso 1 1 calc R
H16B H 0.3803 0.1679 0.6420 0.192 Uiso 1 1 calc R
H16C H 0.3644 0.1996 0.4992 0.192 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 '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
C3 Co1 C3 40.1(2) . 6
C3 Co1 C2 40.96(12) . .
C3 Co1 C2 68.16(13) 6 .
C3 Co1 C2 68.16(13) . 6
C3 Co1 C2 40.96(12) 6 6
C2 Co1 C2 67.94(19) . 6
C3 Co1 C1 67.91(13) . .
C3 Co1 C1 67.91(13) 6 .
C2 Co1 C1 40.11(10) . .
C2 Co1 C1 40.11(10) 6 .
C3 Co1 S1 138.97(10) . 6
C3 Co1 S1 105.22(10) 6 6
C2 Co1 S1 167.61(10) . 6
C2 Co1 S1 100.07(10) 6 6
C1 Co1 S1 128.21(5) . 6
C3 Co1 S1 105.22(10) . .
C3 Co1 S1 138.97(10) 6 .
C2 Co1 S1 100.07(10) . .
C2 Co1 S1 167.61(10) 6 .
C1 Co1 S1 128.21(5) . .
S1 Co1 S1 91.69(5) 6 .
C3 Co1 Fe1 159.65(10) . .
C3 Co1 Fe1 159.65(10) 6 .
C2 Co1 Fe1 129.38(9) . .
C2 Co1 Fe1 129.38(9) 6 .
C1 Co1 Fe1 117.17(11) . .
S1 Co1 Fe1 55.42(2) 6 .
S1 Co1 Fe1 55.42(2) . .
C15 Fe1 C11 40.14(13) . 6
C15 Fe1 C11 40.14(13) . .
C11 Fe1 C11 67.3(2) 6 .
C15 Fe1 C12 66.97(14) . 6
C11 Fe1 C12 39.69(12) 6 6
C11 Fe1 C12 66.95(12) . 6
C15 Fe1 C12 66.97(14) . .
C11 Fe1 C12 66.95(12) 6 .
C11 Fe1 C12 39.69(12) . .
C12 Fe1 C12 39.88(17) 6 .
C15 Fe1 C21 160.78(9) . .
C11 Fe1 C21 154.11(14) 6 .
C11 Fe1 C21 122.35(15) . .
C12 Fe1 C21 118.03(11) 6 .
C12 Fe1 C21 104.21(11) . .
C15 Fe1 C21 160.78(9) . 6
C11 Fe1 C21 122.35(15) 6 6
C11 Fe1 C21 154.11(14) . 6
C12 Fe1 C21 104.21(11) 6 6
C12 Fe1 C21 118.03(11) . 6
C21 Fe1 C21 38.41(18) . 6
C15 Fe1 S1 119.44(8) . .
C11 Fe1 S1 158.74(12) 6 .
C11 Fe1 S1 100.18(10) . .
C12 Fe1 S1 152.66(9) 6 .
C12 Fe1 S1 115.06(9) . .
C21 Fe1 S1 47.10(8) . .
C21 Fe1 S1 76.55(9) 6 .
C15 Fe1 S1 119.44(8) . 6
C11 Fe1 S1 100.18(10) 6 6
C11 Fe1 S1 158.74(12) . 6
C12 Fe1 S1 115.06(9) 6 6
C12 Fe1 S1 152.66(9) . 6
C21 Fe1 S1 76.55(9) . 6
C21 Fe1 S1 47.10(8) 6 6
S1 Fe1 S1 85.89(5) . 6
C15 Fe1 Co1 100.57(13) . .
C11 Fe1 Co1 117.64(9) 6 .
C11 Fe1 Co1 117.64(9) . .
C12 Fe1 Co1 155.79(9) 6 .
C12 Fe1 Co1 155.79(9) . .
C21 Fe1 Co1 80.80(8) . .
C21 Fe1 Co1 80.80(8) 6 .
S1 Fe1 Co1 51.43(2) . .
S1 Fe1 Co1 51.43(2) 6 .
C21 S1 Co1 105.44(11) . .
C21 S1 Fe1 63.49(9) . .
Co1 S1 Fe1 73.14(3) . .
F2 P1 F1 91.5(2) . 2_657
F2 P1 F1 91.5(2) . .
F1 P1 F1 177.1(4) 2_657 .
F2 P1 F3 89.09(19) . 2_657
F1 P1 F3 87.4(3) 2_657 2_657
F1 P1 F3 92.6(3) . 2_657
F2 P1 F3 89.09(19) . .
F1 P1 F3 92.6(3) 2_657 .
F1 P1 F3 87.4(3) . .
F3 P1 F3 178.2(4) 2_657 .
F2 P1 F4 180.000(1) . .
F1 P1 F4 88.5(2) 2_657 .
F1 P1 F4 88.5(2) . .
F3 P1 F4 90.91(19) 2_657 .
F3 P1 F4 90.91(19) . .
C21 C21 C22 119.8(2) 6 .
C21 C21 S1 117.96(11) 6 .
C22 C21 S1 122.2(3) . .
C21 C21 Fe1 70.80(9) 6 .
C22 C21 Fe1 131.7(2) . .
S1 C21 Fe1 69.42(9) . .
C11 C12 C12 108.2(2) . 6
C11 C12 C17 127.4(3) . .
C12 C12 C17 124.3(2) 6 .
C11 C12 Fe1 69.93(16) . .
C12 C12 Fe1 70.06(8) 6 .
C17 C12 Fe1 128.5(2) . .
C2 C1 C2 108.2(4) 6 .
C2 C1 C6 125.84(18) 6 .
C2 C1 C6 125.84(19) . .
C2 C1 Co1 69.05(18) 6 .
C2 C1 Co1 69.05(18) . .
C6 C1 Co1 130.8(3) . .
C3 C3 C2 108.4(2) 6 .
C3 C3 C8 126.4(2) 6 .
C2 C3 C8 125.1(4) . .
C3 C3 Co1 69.95(10) 6 .
C2 C3 Co1 70.31(16) . .
C8 C3 Co1 127.2(2) . .
C1 C2 C3 107.5(3) . .
C1 C2 C7 126.2(3) . .
C3 C2 C7 126.2(3) . .
C1 C2 Co1 70.84(19) . .
C3 C2 Co1 68.73(16) . .
C7 C2 Co1 128.4(2) . .
C11 C15 C11 108.7(4) 6 .
C11 C15 Fe1 70.9(2) 6 .
C11 C15 Fe1 70.9(2) . .
C11 C15 H15A 125.6 6 .
C11 C15 H15A 125.6 . .
Fe1 C15 H15A 125.6 . .
C12 C11 C15 107.5(3) . .
C12 C11 C16 126.6(4) . .
C15 C11 C16 125.9(4) . .
C12 C11 Fe1 70.37(16) . .
C15 C11 Fe1 68.9(2) . .
C16 C11 Fe1 125.8(3) . .
C23 C22 C21 118.4(4) . .
C23 C22 H22A 120.8 . .
C21 C22 H22A 120.8 . .
C1 C6 H6A 109.4 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C22 C23 C23 121.7(3) . 6
C22 C23 H23A 119.2 . .
C23 C23 H23A 119.2 6 .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C3 2.043(3) .
Co1 C3 2.043(3) 6
Co1 C2 2.065(3) .
Co1 C2 2.065(3) 6
Co1 C1 2.088(4) .
Co1 S1 2.1342(9) 6
Co1 S1 2.1342(9) .
Co1 Fe1 2.6123(9) .
Fe1 C15 2.047(4) .
Fe1 C11 2.074(3) 6
Fe1 C11 2.074(3) .
Fe1 C12 2.080(3) 6
Fe1 C12 2.080(3) .
Fe1 C21 2.148(3) .
Fe1 C21 2.148(3) 6
Fe1 S1 2.2475(9) .
Fe1 S1 2.2475(9) 6
S1 C21 1.759(3) .
P1 F2 1.524(5) .
P1 F1 1.537(3) 2_657
P1 F1 1.537(3) .
P1 F3 1.548(3) 2_657
P1 F3 1.548(3) .
P1 F4 1.580(5) .
C21 C21 1.413(7) 6
C21 C22 1.419(4) .
C12 C11 1.410(4) .
C12 C12 1.419(6) 6
C12 C17 1.483(4) .
C1 C2 1.424(4) 6
C1 C2 1.424(4) .
C1 C6 1.502(6) .
C3 C3 1.401(7) 6
C3 C2 1.437(4) .
C3 C8 1.502(5) .
C2 C7 1.486(5) .
C15 C11 1.414(5) 6
C15 C11 1.414(5) .
C15 H15A 0.9800 .
C11 C16 1.497(6) .
C22 C23 1.358(6) .
C22 H22A 0.9300 .
C6 H6A 0.9600 .
C6 H6B 0.9599 .
C23 C23 1.399(11) 6
C23 H23A 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
