#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180198 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/94/7109480.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_7109480
loop_
_publ_author_name
'Seowoo Kim'
'Paul D. Boyle'
'Matthew S. McCready'
'Kyle R. Pellarin'
'Richard J. Puddephatt'
_publ_section_title
;
 Easy activation of the aryl-sulfur bond by platinum(II)
;
_journal_name_full               Chem.Commun.
_journal_page_first              6421
_journal_paper_doi               10.1039/c3cc43303j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C32 H38 N2 Pt2 S2'
_chemical_formula_weight         904.94
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_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-2012
_cell_angle_alpha                93.302(8)
_cell_angle_beta                 109.27(3)
_cell_angle_gamma                108.338(14)
_cell_formula_units_Z            1
_cell_length_a                   8.461(5)
_cell_length_b                   9.198(6)
_cell_length_c                   11.156(5)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150
_cell_measurement_theta_max      33.40
_cell_measurement_theta_min      2.71
_cell_volume                     765.2(8)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2013
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21667
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.985
_diffrn_reflns_theta_min         3.824
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    9.291
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.4615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale greenish yellow'
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.091
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         6292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0147P)²+0.6604P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5508
_reflns_number_total             6292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc43303j.txt
_cod_data_source_block           7a
_cod_database_code               7109480
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.098
_shelx_estimated_absorpt_t_max   0.485
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pt1 Pt 0.35141(2) 0.08496(2) 0.39376(2) 0.01362(3) Uani 1 1 d . .
S1 S 0.63638(9) 0.05061(8) 0.42342(7) 0.01664(13) Uani 1 1 d . .
C1 C 0.1232(4) 0.1294(4) 0.3854(3) 0.0237(6) Uani 1 1 d . .
H1A H 0.1477 0.2416 0.3925 0.036 Uiso 1 1 calc R U
H1B H 0.0878 0.0927 0.4567 0.036 Uiso 1 1 calc R U
H1C H 0.0261 0.0749 0.3030 0.036 Uiso 1 1 calc R U
C2 C 0.5015(4) 0.2972(3) 0.5128(3) 0.0251(6) Uani 1 1 d . .
H2A H 0.6020 0.3499 0.4869 0.038 Uiso 1 1 calc R U
H2B H 0.5475 0.2818 0.6022 0.038 Uiso 1 1 calc R U
H2C H 0.4266 0.3611 0.5062 0.038 Uiso 1 1 calc R U
C3 C 0.3408(4) 0.1770(3) 0.2325(3) 0.0191(5) Uani 1 1 d . .
C4 C 0.4050(4) 0.3329(4) 0.2188(3) 0.0263(6) Uani 1 1 d . .
H4 H 0.4614 0.4127 0.2931 0.032 Uiso 1 1 calc R U
C5 C 0.3870(5) 0.3725(4) 0.0974(3) 0.0319(7) Uani 1 1 d . .
H5 H 0.4302 0.4791 0.0904 0.038 Uiso 1 1 calc R U
C6 C 0.3070(5) 0.2588(4) -0.0136(3) 0.0335(8) Uani 1 1 d . .
H6 H 0.2983 0.2875 -0.0954 0.040 Uiso 1 1 calc R U
C7 C 0.2406(5) 0.1047(4) -0.0040(3) 0.0310(7) Uani 1 1 d . .
H7 H 0.1850 0.0262 -0.0792 0.037 Uiso 1 1 calc R U
C8 C 0.2555(4) 0.0639(4) 0.1175(3) 0.0224(6) Uani 1 1 d . .
C9 C 0.1732(4) -0.0943(4) 0.1315(3) 0.0230(6) Uani 1 1 d . .
H9 H 0.1104 -0.1751 0.0578 0.028 Uiso 1 1 calc R U
N1 N 0.1861(3) -0.1246(3) 0.2450(2) 0.0172(4) Uani 1 1 d . .
C10 C 0.0935(4) -0.2791(3) 0.2569(3) 0.0194(5) Uani 1 1 d . .
C11 C -0.0028(4) -0.2988(3) 0.3383(3) 0.0214(6) Uani 1 1 d . .
H11 H -0.0024 -0.2103 0.3869 0.026 Uiso 1 1 calc R U
C12 C -0.0996(4) -0.4478(4) 0.3489(3) 0.0285(7) Uani 1 1 d . .
H12 H -0.1668 -0.4607 0.4035 0.034 Uiso 1 1 calc R U
C13 C -0.0981(5) -0.5778(4) 0.2799(4) 0.0360(8) Uani 1 1 d . .
H13 H -0.1652 -0.6795 0.2863 0.043 Uiso 1 1 calc R U
C14 C 0.0022(5) -0.5577(4) 0.2015(4) 0.0364(8) Uani 1 1 d . .
H14 H 0.0061 -0.6464 0.1562 0.044 Uiso 1 1 calc R U
C15 C 0.0970(5) -0.4098(4) 0.1881(3) 0.0278(7) Uani 1 1 d . .
H15 H 0.1635 -0.3973 0.1330 0.033 Uiso 1 1 calc R U
C16 C 0.6121(4) -0.0757(4) 0.2820(3) 0.0274(7) Uani 1 1 d . .
H16A H 0.5020 -0.1668 0.2582 0.041 Uiso 1 1 calc R U
H16B H 0.7152 -0.1096 0.3016 0.041 Uiso 1 1 calc R U
H16C H 0.6059 -0.0186 0.2101 0.041 Uiso 1 1 calc R U
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'
Pt Pt -1.7033 8.3905 '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'
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 Pt1 C2 92.81(13) . .
C3 Pt1 C1 88.49(12) . .
C2 Pt1 C1 88.53(14) . .
C3 Pt1 N1 79.64(11) . .
C2 Pt1 N1 172.33(11) . .
C1 Pt1 N1 89.94(12) . .
C3 Pt1 S1 174.08(8) . 2_656
C2 Pt1 S1 92.20(10) . 2_656
C1 Pt1 S1 94.79(9) . 2_656
N1 Pt1 S1 95.41(8) . 2_656
C3 Pt1 S1 93.91(9) . .
C2 Pt1 S1 86.33(10) . .
C1 Pt1 S1 174.43(9) . .
N1 Pt1 S1 95.44(7) . .
S1 Pt1 S1 83.27(3) 2_656 .
C16 S1 Pt1 111.38(12) . 2_656
C16 S1 Pt1 109.45(11) . .
Pt1 S1 Pt1 96.73(3) 2_656 .
Pt1 C1 H1A 109.5 . .
Pt1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Pt1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Pt1 C2 H2A 109.5 . .
Pt1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Pt1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 C8 116.7(3) . .
C4 C3 Pt1 129.8(2) . .
C8 C3 Pt1 113.5(2) . .
C5 C4 C3 120.9(3) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C6 C5 C4 121.2(3) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C7 C6 C5 119.4(3) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C6 C7 C8 119.7(3) . .
C6 C7 H7 120.2 . .
C8 C7 H7 120.2 . .
C7 C8 C3 122.0(3) . .
C7 C8 C9 121.7(3) . .
C3 C8 C9 116.1(3) . .
N1 C9 C8 119.2(3) . .
N1 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 N1 C10 118.8(2) . .
C9 N1 Pt1 111.0(2) . .
C10 N1 Pt1 130.18(19) . .
C11 C10 C15 119.8(3) . .
C11 C10 N1 118.7(3) . .
C15 C10 N1 121.5(3) . .
C10 C11 C12 120.2(3) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C13 C12 C11 120.2(3) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 119.4(3) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C15 C14 C13 121.0(3) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C14 C15 C10 119.2(3) . .
C14 C15 H15 120.4 . .
C10 C15 H15 120.4 . .
S1 C16 H16A 109.5 . .
S1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
S1 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
Pt1 C3 2.020(3) .
Pt1 C2 2.053(3) .
Pt1 C1 2.070(3) .
Pt1 N1 2.197(3) .
Pt1 S1 2.4414(12) 2_656
Pt1 S1 2.4470(15) .
S1 C16 1.818(3) .
S1 Pt1 2.4414(12) 2_656
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.401(4) .
C3 C8 1.418(4) .
C4 C5 1.394(5) .
C4 H4 0.9500 .
C5 C6 1.392(5) .
C5 H5 0.9500 .
C6 C7 1.376(5) .
C6 H6 0.9500 .
C7 C8 1.403(4) .
C7 H7 0.9500 .
C8 C9 1.445(4) .
C9 N1 1.290(4) .
C9 H9 0.9500 .
N1 C10 1.429(4) .
C10 C11 1.391(4) .
C10 C15 1.402(4) .
C11 C12 1.393(4) .
C11 H11 0.9500 .
C12 C13 1.390(5) .
C12 H12 0.9500 .
C13 C14 1.390(6) .
C13 H13 0.9500 .
C14 C15 1.390(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C8 C3 C4 C5 -0.9(5)
Pt1 C3 C4 C5 178.8(2)
C3 C4 C5 C6 -0.8(5)
C4 C5 C6 C7 1.5(5)
C5 C6 C7 C8 -0.5(5)
C6 C7 C8 C3 -1.3(5)
C6 C7 C8 C9 174.0(3)
C4 C3 C8 C7 2.0(5)
Pt1 C3 C8 C7 -177.8(3)
C4 C3 C8 C9 -173.6(3)
Pt1 C3 C8 C9 6.6(4)
C7 C8 C9 N1 -177.7(3)
C3 C8 C9 N1 -2.1(4)
C8 C9 N1 C10 175.5(3)
C8 C9 N1 Pt1 -3.1(3)
C9 N1 C10 C11 -134.6(3)
Pt1 N1 C10 C11 43.7(4)
C9 N1 C10 C15 45.0(4)
Pt1 N1 C10 C15 -136.7(3)
C15 C10 C11 C12 -1.8(4)
N1 C10 C11 C12 177.8(3)
C10 C11 C12 C13 1.1(5)
C11 C12 C13 C14 0.7(5)
C12 C13 C14 C15 -1.8(6)
C13 C14 C15 C10 1.1(5)
C11 C10 C15 C14 0.7(5)
N1 C10 C15 C14 -178.9(3)
