#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:12:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179471 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/68/4336858.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_4336858
loop_
_publ_author_name
'Frederick G. Baddour'
'Stephanie R. Fiedler'
'Matthew P. Shores'
'Jeffrey W. Bacon'
'James A. Golen'
'Arnold L. Rheingold'
'Linda H. Doerrer'
_publ_section_title
;
 Pt...Pt vs Pt...S Contacts Between Pt-Containing Heterobimetallic Lantern
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13562
_journal_page_last               13575
_journal_paper_doi               10.1021/ic402075y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C18 H22 Co N2 O4 Pt S4'
_chemical_formula_sum            'C18 H22 Co N2 O4 Pt S4'
_chemical_formula_weight         712.64
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-12-14 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7943(3)
_cell_length_b                   18.2314(7)
_cell_length_c                   13.2080(5)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.716
_cell_measurement_theta_min      5.157
_cell_volume                     2340.41(15)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'OLEX2 (Dolmanov, et al. 2009)'
_computing_publication_material  'PublCIF v.1.9.5_c (IUCr)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Proteum-R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17879
_diffrn_reflns_theta_full        66.33
_diffrn_reflns_theta_max         66.33
_diffrn_reflns_theta_min         4.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.146
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.3997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0214
_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)+(0.0275P)²+4.6805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                2020
_reflns_number_total             2032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402075y_si_002_01.cif
_cod_data_source_block           baddour14_0m_Compound1_PtMSAc4
_cod_database_code               4336858
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
Pt1 Pt 0.0000 0.207300(8) 0.7500 0.01285(9) Uani 1 2 d S
Co1 Co 0.0000 0.06569(3) 0.7500 0.01141(15) Uani 1 2 d S
C22 C 0.1114(3) 0.46209(18) 0.7215(2) 0.0223(6) Uani 1 1 d .
H22 H 0.1887 0.4872 0.7015 0.027 Uiso 1 1 calc R
S1 S 0.19949(8) 0.20504(3) 0.86569(6) 0.01923(18) Uani 1 1 d .
O1 O 0.13847(19) 0.06501(11) 0.88531(14) 0.0176(4) Uani 1 1 d .
O2 O 0.15976(19) 0.06558(11) 0.65870(15) 0.0178(4) Uani 1 1 d .
S2 S 0.13209(8) 0.20661(3) 0.61552(6) 0.01867(17) Uani 1 1 d .
N1 N 0.0000 -0.0498(2) 0.7500 0.0165(7) Uani 1 2 d S
N2 N 0.0000 0.3481(2) 0.7500 0.0166(7) Uani 1 2 d S
C21 C 0.1072(3) 0.38656(17) 0.7230(2) 0.0182(6) Uani 1 1 d .
H21 H 0.1838 0.3603 0.7041 0.022 Uiso 1 1 calc R
C23 C 0.0000 0.5004(3) 0.7500 0.0253(10) Uani 1 2 d S
H23 H 0.0000 0.5525 0.7500 0.030 Uiso 1 2 calc SR
C1 C 0.2132(3) 0.11791(17) 0.9149(2) 0.0174(6) Uani 1 1 d .
C2 C 0.1916(3) 0.11848(17) 0.6070(2) 0.0181(6) Uani 1 1 d .
C4 C 0.2892(3) 0.10589(18) 0.5292(2) 0.0255(7) Uani 1 1 d .
H4A H 0.3765 0.0866 0.5632 0.038 Uiso 1 1 calc R
H4B H 0.3059 0.1524 0.4955 0.038 Uiso 1 1 calc R
H4C H 0.2489 0.0705 0.4782 0.038 Uiso 1 1 calc R
C11 C 0.0152(3) -0.08781(17) 0.6647(2) 0.0193(6) Uani 1 1 d .
H11 H 0.0258 -0.0615 0.6040 0.023 Uiso 1 1 calc R
C12 C 0.0161(3) -0.16371(18) 0.6620(2) 0.0247(6) Uani 1 1 d .
H12 H 0.0275 -0.1889 0.6007 0.030 Uiso 1 1 calc R
C13 C 0.0000 -0.2023(2) 0.7500 0.0269(11) Uani 1 2 d S
H13 H 0.0000 -0.2544 0.7500 0.032 Uiso 1 2 calc SR
C3 C 0.3274(3) 0.10597(17) 1.0011(2) 0.0224(6) Uani 1 1 d .
H3A H 0.3938 0.0707 0.9798 0.034 Uiso 1 1 calc R
H3B H 0.2887 0.0868 1.0608 0.034 Uiso 1 1 calc R
H3C H 0.3740 0.1527 1.0188 0.034 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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
S2 Pt1 S2 179.38(3) . 2_556
S2 Pt1 S1 90.01(3) . .
S2 Pt1 S1 89.97(3) 2_556 .
S2 Pt1 S1 89.97(3) . 2_556
S2 Pt1 S1 90.02(3) 2_556 2_556
S1 Pt1 S1 177.97(3) . 2_556
S2 Pt1 N2 90.311(15) . .
S2 Pt1 N2 90.310(15) 2_556 .
S1 Pt1 N2 91.014(15) . .
S1 Pt1 N2 91.014(15) 2_556 .
S2 Pt1 Co1 89.689(15) . .
S2 Pt1 Co1 89.690(15) 2_556 .
S1 Pt1 Co1 88.986(15) . .
S1 Pt1 Co1 88.986(15) 2_556 .
N2 Pt1 Co1 180.0 . .
O2 Co1 O2 179.89(11) . 2_556
O2 Co1 N1 89.94(6) . .
O2 Co1 N1 89.94(6) 2_556 .
O2 Co1 O1 87.70(8) . 2_556
O2 Co1 O1 92.30(8) 2_556 2_556
N1 Co1 O1 89.66(6) . 2_556
O2 Co1 O1 92.30(8) . .
O2 Co1 O1 87.70(8) 2_556 .
N1 Co1 O1 89.66(6) . .
O1 Co1 O1 179.32(11) 2_556 .
O2 Co1 Pt1 90.06(6) . .
O2 Co1 Pt1 90.06(6) 2_556 .
N1 Co1 Pt1 180.0 . .
O1 Co1 Pt1 90.34(6) 2_556 .
O1 Co1 Pt1 90.34(6) . .
C21 C22 C23 118.3(3) . .
C21 C22 H22 120.9 . .
C23 C22 H22 120.9 . .
C1 S1 Pt1 106.57(10) . .
C1 O1 Co1 123.66(18) . .
C2 O2 Co1 124.90(18) . .
C2 S2 Pt1 106.28(10) . .
C11 N1 C11 118.0(4) 2_556 .
C11 N1 Co1 120.98(19) 2_556 .
C11 N1 Co1 120.98(19) . .
C21 N2 C21 117.3(4) . 2_556
C21 N2 Pt1 121.36(19) . .
C21 N2 Pt1 121.36(19) 2_556 .
N2 C21 C22 123.3(3) . .
N2 C21 H21 118.3 . .
C22 C21 H21 118.3 . .
C22 C23 C22 119.4(4) . 2_556
C22 C23 H23 120.3 . .
C22 C23 H23 120.3 2_556 .
O1 C1 C3 118.5(3) . .
O1 C1 S1 125.7(2) . .
C3 C1 S1 115.8(2) . .
O2 C2 C4 118.7(3) . .
O2 C2 S2 125.5(2) . .
C4 C2 S2 115.9(2) . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C11 C12 122.5(3) . .
N1 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C13 C12 C11 119.0(3) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C12 C13 C12 118.9(4) 2_556 .
C12 C13 H13 120.5 2_556 .
C12 C13 H13 120.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 S2 2.3231(7) .
Pt1 S2 2.3231(7) 2_556
Pt1 S1 2.3273(7) .
Pt1 S1 2.3274(7) 2_556
Pt1 N2 2.568(4) .
Pt1 Co1 2.5817(7) .
Co1 O2 2.0901(19) .
Co1 O2 2.0901(19) 2_556
Co1 N1 2.105(4) .
Co1 O1 2.1059(19) 2_556
Co1 O1 2.1059(19) .
C22 C21 1.378(5) .
C22 C23 1.386(4) .
C22 H22 0.9500 .
S1 C1 1.715(3) .
O1 C1 1.244(4) .
O2 C2 1.243(4) .
S2 C2 1.717(3) .
N1 C11 1.347(4) 2_556
N1 C11 1.347(4) .
N2 C21 1.346(4) .
N2 C21 1.346(4) 2_556
C21 H21 0.9500 .
C23 C22 1.386(4) 2_556
C23 H23 0.9500 .
C1 C3 1.511(4) .
C2 C4 1.506(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C11 C12 1.384(5) .
C11 H11 0.9500 .
C12 C13 1.384(4) .
C12 H12 0.9500 .
C13 C12 1.384(4) 2_556
C13 H13 0.9500 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
