#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/50/4315045.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_4315045
loop_
_publ_author_name
'Runyu Tan'
'Datong Song'
_publ_section_title
;
 Platinum Complexes of η2-Thiophenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2026
_journal_page_last               2028
_journal_paper_doi               10.1021/ic902289h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C22 H14 N2 S'
_chemical_formula_weight         338.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                68.9820(10)
_cell_angle_beta                 89.3880(10)
_cell_angle_gamma                80.4490(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2714(3)
_cell_length_b                   9.3598(3)
_cell_length_c                   12.7502(4)
_cell_measurement_reflns_used    3339
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.37
_cell_volume                     797.68(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13511
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.9400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'bruker apex 2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0323
_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)+(0.0532P)²+0.3046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                3339
_reflns_number_total             3643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902289h_si_002_1.cif
_cod_data_source_block           1a
_cod_database_code               4315045
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46241(4) 0.29666(3) 0.53558(2) 0.02083(10) Uani 1 1 d . . .
C1 C 0.25915(17) 0.39671(13) 0.45830(10) 0.0196(2) Uani 1 1 d . . .
H1A H 0.1797 0.4780 0.4730 0.024 Uiso 1 1 calc R . .
C2 C 0.22378(16) 0.34695(12) 0.37339(9) 0.0157(2) Uani 1 1 d . . .
C3 C 0.36799(15) 0.22353(12) 0.37022(9) 0.0149(2) Uani 1 1 d . . .
C4 C 0.50507(16) 0.18667(13) 0.45295(10) 0.0175(2) Uani 1 1 d . . .
H4A H 0.6122 0.1086 0.4634 0.021 Uiso 1 1 calc R . .
C5 C 0.24757(17) 0.61607(14) 0.03308(10) 0.0211(2) Uani 1 1 d . . .
H5A H 0.3671 0.6226 0.0027 0.025 Uiso 1 1 calc R . .
C6 C 0.08991(19) 0.70247(14) -0.03904(10) 0.0238(3) Uani 1 1 d . . .
H6A H 0.1041 0.7655 -0.1149 0.029 Uiso 1 1 calc R . .
C7 C -0.08301(17) 0.69338(14) 0.00255(10) 0.0223(3) Uani 1 1 d . . .
H7A H -0.1914 0.7501 -0.0442 0.027 Uiso 1 1 calc R . .
C8 C -0.09957(16) 0.59860(13) 0.11603(10) 0.0178(2) Uani 1 1 d . . .
C9 C -0.27479(16) 0.58190(14) 0.16358(11) 0.0214(2) Uani 1 1 d . . .
H9A H -0.3860 0.6374 0.1193 0.026 Uiso 1 1 calc R . .
C10 C -0.28564(17) 0.48670(14) 0.27266(11) 0.0222(3) Uani 1 1 d . . .
H10A H -0.4039 0.4747 0.3038 0.027 Uiso 1 1 calc R . .
C11 C -0.11968(17) 0.40612(13) 0.33897(10) 0.0193(2) Uani 1 1 d . . .
H11A H -0.1287 0.3402 0.4147 0.023 Uiso 1 1 calc R . .
C12 C 0.05447(16) 0.42023(12) 0.29704(9) 0.0156(2) Uani 1 1 d . . .
C13 C 0.06775(15) 0.51611(12) 0.18200(9) 0.0155(2) Uani 1 1 d . . .
C14 C -0.01840(17) -0.05857(14) 0.36974(10) 0.0218(3) Uani 1 1 d . . .
H14A H -0.1133 -0.0670 0.4223 0.026 Uiso 1 1 calc R . .
C15 C -0.01514(19) -0.14551(15) 0.29862(11) 0.0254(3) Uani 1 1 d . . .
H15A H -0.1074 -0.2078 0.3023 0.031 Uiso 1 1 calc R . .
C16 C 0.12337(19) -0.13781(14) 0.22473(11) 0.0237(3) Uani 1 1 d . . .
H16A H 0.1286 -0.1952 0.1762 0.028 Uiso 1 1 calc R . .
C17 C 0.25902(17) -0.04407(13) 0.22067(9) 0.0178(2) Uani 1 1 d . . .
C18 C 0.41285(18) -0.03848(14) 0.15136(10) 0.0215(3) Uani 1 1 d . . .
H18A H 0.4256 -0.0968 0.1034 0.026 Uiso 1 1 calc R . .
C19 C 0.54332(17) 0.05059(15) 0.15308(10) 0.0224(3) Uani 1 1 d . . .
H19A H 0.6475 0.0525 0.1073 0.027 Uiso 1 1 calc R . .
C20 C 0.52353(17) 0.13985(14) 0.22283(10) 0.0198(2) Uani 1 1 d . . .
H20A H 0.6143 0.2024 0.2222 0.024 Uiso 1 1 calc R . .
C21 C 0.37605(15) 0.13838(12) 0.29158(9) 0.0153(2) Uani 1 1 d . . .
C22 C 0.24054(15) 0.04341(12) 0.29248(9) 0.0150(2) Uani 1 1 d . . .
N1 N 0.24111(14) 0.52705(11) 0.13952(8) 0.0181(2) Uani 1 1 d . . .
N2 N 0.10222(14) 0.03343(11) 0.36754(8) 0.0181(2) Uani 1 1 d . . .
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'
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
_geom_angle_publ_flag
C4 S1 C1 91.18(6) . . ?
C2 C1 S1 112.76(9) . . ?
C1 C2 C3 111.65(10) . . ?
C1 C2 C12 120.59(10) . . ?
C3 C2 C12 127.76(10) . . ?
C4 C3 C2 111.77(10) . . ?
C4 C3 C21 121.04(10) . . ?
C2 C3 C21 127.18(10) . . ?
C3 C4 S1 112.64(9) . . ?
N1 C5 C6 124.82(11) . . ?
C7 C6 C5 118.55(11) . . ?
C6 C7 C8 119.40(11) . . ?
C9 C8 C7 122.16(11) . . ?
C9 C8 C13 120.01(11) . . ?
C7 C8 C13 117.82(11) . . ?
C10 C9 C8 120.58(11) . . ?
C9 C10 C11 119.60(11) . . ?
C12 C11 C10 122.03(11) . . ?
C11 C12 C13 118.94(10) . . ?
C11 C12 C2 119.78(10) . . ?
C13 C12 C2 121.10(10) . . ?
N1 C13 C8 122.29(10) . . ?
N1 C13 C12 118.91(10) . . ?
C8 C13 C12 118.80(10) . . ?
N2 C14 C15 124.13(11) . . ?
C16 C15 C14 118.59(11) . . ?
C15 C16 C17 119.68(11) . . ?
C16 C17 C18 122.60(11) . . ?
C16 C17 C22 117.71(11) . . ?
C18 C17 C22 119.66(11) . . ?
C19 C18 C17 120.29(11) . . ?
C18 C19 C20 120.18(11) . . ?
C21 C20 C19 121.62(11) . . ?
C20 C21 C22 118.88(10) . . ?
C20 C21 C3 120.06(10) . . ?
C22 C21 C3 120.85(10) . . ?
N2 C22 C17 122.17(10) . . ?
N2 C22 C21 118.39(10) . . ?
C17 C22 C21 119.34(10) . . ?
C5 N1 C13 117.12(10) . . ?
C14 N2 C22 117.65(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.7121(12) . ?
S1 C1 1.7153(12) . ?
C1 C2 1.3648(16) . ?
C2 C3 1.4374(15) . ?
C2 C12 1.4833(15) . ?
C3 C4 1.3684(16) . ?
C3 C21 1.4835(15) . ?
C5 N1 1.3186(16) . ?
C5 C6 1.4126(17) . ?
C6 C7 1.3632(18) . ?
C7 C8 1.4163(17) . ?
C8 C9 1.4132(17) . ?
C8 C13 1.4241(16) . ?
C9 C10 1.3662(18) . ?
C10 C11 1.4150(17) . ?
C11 C12 1.3774(16) . ?
C12 C13 1.4311(16) . ?
C13 N1 1.3716(15) . ?
C14 N2 1.3207(16) . ?
C14 C15 1.4169(17) . ?
C15 C16 1.3647(19) . ?
C16 C17 1.4139(17) . ?
C17 C18 1.4143(17) . ?
C17 C22 1.4231(15) . ?
C18 C19 1.3680(18) . ?
C19 C20 1.4142(17) . ?
C20 C21 1.3765(16) . ?
C21 C22 1.4298(16) . ?
C22 N2 1.3721(15) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660965
