#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/50/4075061.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_4075061
loop_
_publ_author_name
'Okamoto, Ken'
'Kanbara, Takaki'
'Yamamoto, Takakazu'
'Wada, Akihide'
_publ_section_title
;
 Preparation and Characterization of Luminescent SCS and NCN Pincer
 Platinum Complexes Derived from 3,5-Bis(anilinothiocarbonyl)toluene
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4026
_journal_paper_doi               10.1021/om060016j
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C21 H18 N2 S2 '
_chemical_formula_sum            'C21 H18 N2 S2'
_chemical_formula_weight         362.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.112(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.239(12)
_cell_length_b                   17.766(17)
_cell_length_c                   9.630(10)
_cell_measurement_reflns_used    2677
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.7
_cell_volume                     1769(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6571
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1551
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 3.0000σ(Fo²) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                1544
_reflns_number_total             1941
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om060016jsi20060106_071116.cif
_cod_data_source_block           ligand1
_cod_original_cell_volume        1768(3)
_cod_original_formula_sum        'C21 H18 N2 S2 '
_cod_database_code               4075061
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+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
S(1) S 0.15081(5) -0.10475(3) 0.18914(6) 0.02197(14) Uani 1.00 1 d .
N(1) N 0.18937(16) -0.00056(10) 0.01046(19) 0.0185(4) Uani 1.00 1 d .
C(1) C 0.07199(19) -0.10799(11) -0.1178(2) 0.0155(4) Uani 1.00 1 d .
C(2) C 0.000000(10) -0.06913(16) -0.250000(10) 0.0164(6) Uani 1.00 2 d S
C(3) C 0.0728(2) -0.18693(11) -0.1203(2) 0.0189(5) Uani 1.00 1 d .
C(4) C 0.0000 -0.22661(16) -0.2500 0.0202(7) Uani 1.00 2 d S
C(5) C 0.000000(10) -0.31049(17) -0.250000(10) 0.0330(9) Uani 1.00 2 d S
C(6) C 0.14228(19) -0.06724(11) 0.0264(2) 0.0163(4) Uani 1.00 1 d .
C(7) C 0.2553(2) 0.05462(12) 0.1237(2) 0.0187(4) Uani 1.00 1 d .
C(8) C 0.3516(2) 0.03514(12) 0.2616(2) 0.0236(5) Uani 1.00 1 d .
C(9) C 0.4168(2) 0.09114(13) 0.3619(2) 0.0281(6) Uani 1.00 1 d .
C(10) C 0.3889(2) 0.16577(13) 0.3254(2) 0.0291(6) Uani 1.00 1 d .
C(11) C 0.2919(2) 0.18494(12) 0.1885(2) 0.0270(5) Uani 1.00 1 d .
C(12) C 0.2247(2) 0.12917(12) 0.0868(2) 0.0213(5) Uani 1.00 1 d .
H(1) H 0.1760 0.0157 -0.0799 0.022 Uiso 1.00 1 c R
H(2) H 0.0000 -0.0155 -0.2500 0.020 Uiso 1.00 2 c R
H(3) H 0.1224 -0.2082 -0.0384 0.023 Uiso 1.00 1 c R
H(4) H 0.3700 -0.0086 0.2787 0.028 Uiso 1.00 1 c R
H(5) H 0.4899 0.0790 0.4551 0.033 Uiso 1.00 1 c R
H(6) H 0.4385 0.1993 0.3897 0.036 Uiso 1.00 1 c R
H(7) H 0.2665 0.2341 0.1573 0.034 Uiso 1.00 1 c R
H(8) H 0.1539 0.1416 -0.0100 0.026 Uiso 1.00 1 c R
H(9) H 0.0672 -0.3283 -0.2779 0.039 Uiso 1.00 1 c R
H(10) H -0.0809 -0.3283 -0.3203 0.039 Uiso 1.00 1 c R
H(11) H 0.0137 -0.3283 -0.1519 0.039 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C(4) N(2) C(6) 129.05(18) no . .
C(4) C(3) C(13) 119.4(2) no . .
N(2) C(4) C(3) 122.15(18) no . .
N(2) C(4) C(10) 117.22(15) no . .
C(3) C(4) C(10) 120.52(18) no . .
C(9) C(5) C(12) 121.18(17) no . .
S(1) C(6) N(2) 125.74(14) no . .
S(1) C(6) C(9) 119.68(15) no . .
N(2) C(6) C(9) 114.52(18) no . .
C(8) C(7) C(10) 120.2(2) no . .
C(7) C(8) C(13) 119.7(2) no . .
C(5) C(9) C(6) 119.82(16) no . .
C(5) C(9) C(11) 119.03(17) no . .
C(6) C(9) C(11) 121.09(18) no . .
C(4) C(10) C(7) 119.44(17) no . .
C(9) C(11) C(9) 120.6(2) no . 55402
C(5) C(12) C(5) 118.9(2) no . 55402
C(5) C(12) C(14) 120.54(12) no . .
C(5) C(12) C(14) 120.54(12) no 55402 .
C(3) C(13) C(8) 120.70(18) no . .
C(4) N(2) H(3) 111.5 no . .
C(6) N(2) H(3) 119.3 no . .
C(4) C(3) H(8) 118.6 no . .
C(13) C(3) H(8) 122.0 no . .
C(9) C(5) H(1) 115.6 no . .
C(12) C(5) H(1) 123.2 no . .
C(8) C(7) H(5) 124.4 no . .
C(10) C(7) H(5) 115.4 no . .
C(7) C(8) H(6) 123.2 no . .
C(13) C(8) H(6) 116.9 no . .
C(4) C(10) H(4) 119.1 no . .
C(7) C(10) H(4) 121.4 no . .
C(9) C(11) H(2) 119.7 no . .
C(9) C(11) H(2) 119.7 no 55402 .
C(3) C(13) H(7) 120.6 no . .
C(8) C(13) H(7) 118.3 no . .
C(12) C(14) H(9) 109.5 no . .
C(12) C(14) H(9) 109.5 no . 55402
C(12) C(14) H(10) 109.5 no . .
C(12) C(14) H(10) 109.5 no . 55402
C(12) C(14) H(11) 109.5 no . .
C(12) C(14) H(11) 109.5 no . 55402
H(9) C(14) H(9) 141.1 no . 55402
H(9) C(14) H(10) 109.5 no . .
H(9) C(14) H(10) 56.3 no . 55402
H(9) C(14) H(11) 109.5 no . .
H(9) C(14) H(11) 56.3 no . 55402
H(9) C(14) H(10) 56.3 no 55402 .
H(9) C(14) H(10) 109.5 no 55402 55402
H(9) C(14) H(11) 56.3 no 55402 .
H(9) C(14) H(11) 109.5 no 55402 55402
H(10) C(14) H(10) 141.1 no . 55402
H(10) C(14) H(11) 109.5 no . .
H(10) C(14) H(11) 56.3 no . 55402
H(10) C(14) H(11) 56.3 no 55402 .
H(10) C(14) H(11) 109.5 no 55402 55402
H(11) C(14) H(11) 141.1 no . 55402
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
S(1) C(6) 1.671(2) no .
N(2) C(4) 1.437(2) no .
N(2) C(6) 1.331(2) no .
C(3) C(4) 1.388(2) no .
C(3) C(13) 1.380(3) no .
C(4) C(10) 1.379(2) no .
C(5) C(9) 1.403(2) no .
C(5) C(12) 1.387(2) no .
C(6) C(9) 1.488(2) no .
C(7) C(8) 1.383(2) no .
C(7) C(10) 1.390(2) no .
C(8) C(13) 1.376(3) no .
C(9) C(11) 1.394(2) no .
C(12) C(14) 1.490(4) no .
N(2) H(3) 0.872 no .
C(3) H(8) 0.804 no .
C(5) H(1) 0.854 no .
C(7) H(5) 0.931 no .
C(8) H(6) 0.882 no .
C(10) H(4) 0.985 no .
C(11) H(2) 0.952 no .
C(13) H(7) 0.974 no .
C(14) H(9) 0.950 no .
C(14) H(9) 0.950 no 55402
C(14) H(10) 0.950 no .
C(14) H(10) 0.950 no 55402
C(14) H(11) 0.950 no .
C(14) H(11) 0.950 no 55402
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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_4
C(4) N(2) C(6) S(1) -0.9(3) no .
C(4) N(2) C(6) C(9) 176.3(2) no .
C(6) N(2) C(4) C(3) 44.2(3) no .
C(6) N(2) C(4) C(10) -139.6(2) no .
C(4) C(3) C(13) C(8) -1.2(4) no .
C(13) C(3) C(4) N(2) 176.1(2) no .
C(13) C(3) C(4) C(10) -0.0(3) no .
N(2) C(4) C(10) C(7) -175.7(2) no .
C(3) C(4) C(10) C(7) 0.6(4) no .
C(9) C(5) C(12) C(5) 1.1(2) no 55402
C(9) C(5) C(12) C(14) -178.90(16) no .
C(12) C(5) C(9) C(6) 174.89(19) no .
C(12) C(5) C(9) C(11) -2.2(3) no .
S(1) C(6) C(9) C(5) -33.6(3) no .
S(1) C(6) C(9) C(11) 143.41(16) no .
N(2) C(6) C(9) C(5) 149.0(2) no .
N(2) C(6) C(9) C(11) -34.0(2) no .
C(8) C(7) C(10) C(4) 0.2(3) no .
C(10) C(7) C(8) C(13) -1.4(4) no .
C(7) C(8) C(13) C(3) 1.9(4) no .
C(5) C(9) C(11) C(9) 1.1(2) no 55402
C(6) C(9) C(11) C(9) -175.96(19) no 55402
