#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:49:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179991 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/85/7028525.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_7028525
loop_
_publ_author_name
'Niu, Qingfen'
'Sun, Hongjian'
'Wang, Lin'
'Hu, Qingping'
'Li, Xiaoyan'
_publ_section_title
;
 Reactivity of
 mer-hydrido(2-mercaptobenzoyl)tris(trimethylphosphine)cobalt(iii)
 complex.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4059
_journal_page_last               4066
_journal_paper_doi               10.1039/c3dt52519h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C20 H33 Co N0 O3 P2 S Si'
_chemical_formula_sum            'C20 H33 Co O3 P2 S Si'
_chemical_formula_weight         502.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.846(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.503(6)
_cell_length_b                   17.273(8)
_cell_length_c                   13.307(6)
_cell_measurement_reflns_used    2710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.90
_cell_measurement_theta_min      2.22
_cell_volume                     2608(2)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0562
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12628
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0607
_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)+(0.0888P)²+1.7137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                3217
_reflns_number_total             4578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52519h.txt
_cod_data_source_block           complex11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7028525
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co1 Co 1.01642(5) 0.67253(3) 0.23591(6) 0.0424(2) Uani 1 1 d .
S1 S 0.89861(10) 0.56447(6) 0.18829(11) 0.0486(3) Uani 1 1 d .
P2 P 1.03450(12) 0.65944(7) 0.08114(12) 0.0495(4) Uani 1 1 d .
P1 P 0.99115(13) 0.68040(8) 0.38771(12) 0.0538(4) Uani 1 1 d .
Si1 Si 0.51974(13) 0.51319(9) 0.26039(15) 0.0613(5) Uani 1 1 d .
O1 O 0.8738(5) 0.8073(2) 0.1476(4) 0.1013(16) Uani 1 1 d .
O2 O 1.2686(4) 0.6683(3) 0.3565(4) 0.0968(16) Uani 1 1 d .
O3 O 0.7144(3) 0.3779(2) 0.0799(4) 0.0748(12) Uani 1 1 d .
C14 C 0.9692(4) 0.4770(2) 0.2402(4) 0.0403(11) Uani 1 1 d .
C13 C 0.8990(4) 0.4103(2) 0.2170(4) 0.0410(11) Uani 1 1 d .
C8 C 0.9296(5) 0.7531(3) 0.1829(5) 0.0603(14) Uani 1 1 d .
C9 C 1.0889(4) 0.4674(3) 0.2970(4) 0.0475(12) Uani 1 1 d .
H9 H 1.1376 0.5107 0.3137 0.057 Uiso 1 1 calc R
C20 C 0.3875(5) 0.4546(4) 0.2334(7) 0.105(3) Uani 1 1 d .
H20A H 0.3377 0.4544 0.1554 0.158 Uiso 1 1 calc R
H20B H 0.3452 0.4763 0.2725 0.158 Uiso 1 1 calc R
H20C H 0.4105 0.4025 0.2583 0.158 Uiso 1 1 calc R
C7 C 1.1688(5) 0.6684(3) 0.3102(5) 0.0589(14) Uani 1 1 d .
C15 C 0.7695(4) 0.4144(3) 0.1628(4) 0.0491(12) Uani 1 1 d .
C16 C 0.7103(4) 0.4573(3) 0.2214(5) 0.0537(13) Uani 1 1 d .
H16 H 0.7580 0.4790 0.2896 0.064 Uiso 1 1 calc R
C12 C 0.9503(5) 0.3382(3) 0.2475(5) 0.0536(13) Uani 1 1 d .
H12 H 0.9031 0.2942 0.2285 0.064 Uiso 1 1 calc R
C10 C 1.1382(4) 0.3957(3) 0.3296(4) 0.0545(13) Uani 1 1 d .
H10 H 1.2195 0.3914 0.3686 0.065 Uiso 1 1 calc R
C6 C 1.1095(7) 0.7387(4) 0.0499(6) 0.094(2) Uani 1 1 d .
H6A H 1.0655 0.7856 0.0424 0.142 Uiso 1 1 calc R
H6B H 1.1160 0.7282 -0.0182 0.142 Uiso 1 1 calc R
H6C H 1.1868 0.7445 0.1087 0.142 Uiso 1 1 calc R
C5 C 1.1167(5) 0.5762(3) 0.0748(5) 0.0703(16) Uani 1 1 d .
H5A H 1.1959 0.5800 0.1309 0.105 Uiso 1 1 calc R
H5B H 1.1180 0.5737 0.0032 0.105 Uiso 1 1 calc R
H5C H 1.0803 0.5303 0.0867 0.105 Uiso 1 1 calc R
C4 C 0.8993(5) 0.6518(3) -0.0404(5) 0.0686(16) Uani 1 1 d .
H4A H 0.8572 0.6066 -0.0351 0.103 Uiso 1 1 calc R
H4B H 0.9159 0.6476 -0.1044 0.103 Uiso 1 1 calc R
H4C H 0.8522 0.6970 -0.0470 0.103 Uiso 1 1 calc R
C17 C 0.5980(4) 0.4673(3) 0.1857(5) 0.0597(14) Uani 1 1 d .
H17 H 0.5516 0.4494 0.1147 0.072 Uiso 1 1 calc R
C3 C 1.0565(6) 0.7640(4) 0.4714(5) 0.086(2) Uani 1 1 d .
H3A H 1.1390 0.7658 0.4880 0.129 Uiso 1 1 calc R
H3B H 1.0467 0.7610 0.5391 0.129 Uiso 1 1 calc R
H3C H 1.0187 0.8100 0.4317 0.129 Uiso 1 1 calc R
C11 C 1.0708(5) 0.3310(3) 0.3060(5) 0.0569(14) Uani 1 1 d .
H11 H 1.1051 0.2826 0.3288 0.068 Uiso 1 1 calc R
C19 C 0.4774(6) 0.6130(4) 0.2097(6) 0.092(2) Uani 1 1 d .
H19A H 0.4264 0.6119 0.1321 0.138 Uiso 1 1 calc R
H19B H 0.5469 0.6424 0.2215 0.138 Uiso 1 1 calc R
H19C H 0.4370 0.6367 0.2493 0.138 Uiso 1 1 calc R
C18 C 0.6133(6) 0.5153(5) 0.4082(6) 0.097(2) Uani 1 1 d .
H18A H 0.5697 0.5358 0.4467 0.145 Uiso 1 1 calc R
H18B H 0.6807 0.5475 0.4220 0.145 Uiso 1 1 calc R
H18C H 0.6391 0.4637 0.4338 0.145 Uiso 1 1 calc R
C2 C 1.0486(6) 0.6012(4) 0.4813(5) 0.083(2) Uani 1 1 d .
H2A H 1.0137 0.5538 0.4444 0.125 Uiso 1 1 calc R
H2B H 1.0305 0.6084 0.5440 0.125 Uiso 1 1 calc R
H2C H 1.1325 0.5987 0.5059 0.125 Uiso 1 1 calc R
C1 C 0.8403(6) 0.6865(4) 0.3683(7) 0.090(2) Uani 1 1 d .
H1A H 0.8064 0.7340 0.3310 0.135 Uiso 1 1 calc R
H1B H 0.8370 0.6853 0.4391 0.135 Uiso 1 1 calc R
H1C H 0.7969 0.6434 0.3245 0.135 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'
Si Si 0.0817 0.0704 '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'
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
C8 Co1 C7 128.1(3)
C8 Co1 P2 89.70(19)
C7 Co1 P2 90.5(2)
C8 Co1 P1 90.98(19)
C7 Co1 P1 91.5(2)
P2 Co1 P1 176.80(6)
C8 Co1 S1 108.83(19)
C7 Co1 S1 123.08(17)
P2 Co1 S1 87.94(5)
P1 Co1 S1 88.88(6)
C14 S1 Co1 115.89(16)
C4 P2 C5 103.9(3)
C4 P2 C6 103.5(3)
C5 P2 C6 103.5(3)
C4 P2 Co1 115.4(2)
C5 P2 Co1 114.7(2)
C6 P2 Co1 114.2(2)
C2 P1 C1 103.6(3)
C2 P1 C3 103.8(3)
C1 P1 C3 102.6(3)
C2 P1 Co1 115.3(2)
C1 P1 Co1 115.1(3)
C3 P1 Co1 114.8(2)
C18 Si1 C20 109.8(4)
C18 Si1 C17 110.2(3)
C20 Si1 C17 107.2(3)
C18 Si1 C19 109.4(4)
C20 Si1 C19 110.3(3)
C17 Si1 C19 109.9(3)
C9 C14 C13 117.3(4)
C9 C14 S1 125.3(3)
C13 C14 S1 117.4(3)
C12 C13 C14 120.4(4)
C12 C13 C15 117.8(4)
C14 C13 C15 121.8(4)
O1 C8 Co1 178.7(6)
C10 C9 C14 121.7(4)
O2 C7 Co1 177.3(6)
O3 C15 C13 120.8(5)
O3 C15 C16 121.6(5)
C13 C15 C16 117.2(4)
C17 C16 C15 125.5(5)
C13 C12 C11 120.6(4)
C11 C10 C9 121.3(5)
C16 C17 Si1 127.0(5)
C10 C11 C12 118.7(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co1 C8 1.723(6)
Co1 C7 1.741(6)
Co1 P2 2.1759(18)
Co1 P1 2.1761(18)
Co1 S1 2.2958(15)
S1 C14 1.739(5)
P2 C4 1.787(6)
P2 C5 1.790(5)
P2 C6 1.804(6)
P1 C2 1.785(6)
P1 C1 1.795(6)
P1 C3 1.797(6)
Si1 C18 1.818(7)
Si1 C20 1.841(6)
Si1 C17 1.841(6)
Si1 C19 1.846(6)
O1 C8 1.143(6)
O2 C7 1.136(6)
O3 C15 1.205(6)
C14 C9 1.373(6)
C14 C13 1.402(6)
C13 C12 1.381(6)
C13 C15 1.471(6)
C9 C10 1.370(7)
C15 C16 1.481(7)
C16 C17 1.291(7)
C12 C11 1.381(8)
C10 C11 1.356(7)
