#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/50/4075064.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_4075064
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 H13 Cl N2 Pt S2 '
_chemical_formula_sum            'C21 H13 Cl N2 Pt S2'
_chemical_formula_weight         588.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.796(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.964(4)
_cell_length_b                   15.430(7)
_cell_length_c                   14.702(7)
_cell_measurement_reflns_used    5738
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1794.0(15)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.046
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12764
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    8.181
_exptl_absorpt_correction_T_max  0.441
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.78
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3408
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0002Fo² + 1.0000σ(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                3399
_reflns_number_total             4067
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om060016jsi20060106_071116.cif
_cod_data_source_block           complex4
_cod_original_cell_volume        1794.0(14)
_cod_original_formula_sum        'C21 H13 Cl N2 Pt S2 '
_cod_database_code               4075064
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +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
Pt(1) Pt 0.72381(2) 0.053420(10) 0.646540(10) 0.01031(5) Uani 1.00 1 d .
Cl(1) Cl 0.6879(2) 0.11087(10) 0.79584(9) 0.0197(3) Uani 1.00 1 d .
S(1) S 0.52434(19) 0.20739(9) 0.39803(9) 0.0158(3) Uani 1.00 1 d .
S(2) S 0.99248(18) -0.20210(9) 0.64138(9) 0.0153(3) Uani 1.00 1 d .
N(1) N 0.5968(5) 0.1455(2) 0.5617(2) 0.0134(11) Uani 1.00 1 d .
N(2) N 0.8662(5) -0.0546(2) 0.6836(3) 0.0119(10) Uani 1.00 1 d .
C(1) C 0.6808(7) 0.0485(3) 0.4488(3) 0.0126(12) Uani 1.00 1 d .
C(2) C 0.7461(6) 0.0040(3) 0.5284(3) 0.0139(12) Uani 1.00 1 d .
C(3) C 0.8266(7) -0.0758(3) 0.5229(4) 0.0154(13) Uani 1.00 1 d .
C(4) C 0.8408(7) -0.1125(3) 0.4373(3) 0.0151(13) Uani 1.00 1 d .
C(5) C 0.7766(6) -0.0681(3) 0.3570(3) 0.0142(13) Uani 1.00 1 d .
C(6) C 0.6975(7) 0.0123(3) 0.3626(3) 0.0149(13) Uani 1.00 1 d .
C(7) C 0.7941(8) -0.1064(4) 0.2641(3) 0.0205(14) Uani 1.00 1 d .
C(8) C 0.6031(6) 0.1278(3) 0.4723(3) 0.0141(12) Uani 1.00 1 d .
C(9) C 0.4794(7) 0.2709(3) 0.4893(3) 0.0152(13) Uani 1.00 1 d .
C(10) C 0.4226(8) 0.3563(4) 0.4879(3) 0.0203(14) Uani 1.00 1 d .
C(11) C 0.4020(7) 0.3957(4) 0.5699(4) 0.0196(14) Uani 1.00 1 d .
C(12) C 0.4386(7) 0.3503(4) 0.6521(4) 0.0198(14) Uani 1.00 1 d .
C(13) C 0.4991(7) 0.2677(3) 0.6552(3) 0.0162(13) Uani 1.00 1 d .
C(14) C 0.5256(6) 0.2266(3) 0.5726(3) 0.0128(12) Uani 1.00 1 d .
C(15) C 0.8880(7) -0.1061(3) 0.6137(3) 0.0139(12) Uani 1.00 1 d .
C(16) C 1.0157(6) -0.1722(3) 0.7562(3) 0.0154(13) Uani 1.00 1 d .
C(17) C 1.0934(7) -0.2180(4) 0.8316(4) 0.0178(13) Uani 1.00 1 d .
C(18) C 1.1029(7) -0.1802(3) 0.9167(3) 0.0173(13) Uani 1.00 1 d .
C(19) C 1.0403(7) -0.0966(4) 0.9265(3) 0.0182(14) Uani 1.00 1 d .
C(20) C 0.9584(7) -0.0506(3) 0.8526(3) 0.0155(13) Uani 1.00 1 d .
C(21) C 0.9434(7) -0.0894(3) 0.7667(3) 0.0144(12) Uani 1.00 1 d .
H(1) H 0.3954 0.3790 0.4291 0.024 Uiso 1.00 1 c R
H(2) H 0.3761 0.4600 0.5727 0.023 Uiso 1.00 1 c R
H(3) H 0.4234 0.3789 0.7101 0.024 Uiso 1.00 1 c R
H(4) H 0.5231 0.2357 0.6947 0.019 Uiso 1.00 1 c R
H(5) H 1.1389 -0.2835 0.8328 0.021 Uiso 1.00 1 c R
H(6) H 1.1433 -0.2122 0.9721 0.020 Uiso 1.00 1 c R
H(7) H 1.0396 -0.0726 0.9734 0.022 Uiso 1.00 1 c R
H(8) H 0.9232 0.0071 0.8614 0.018 Uiso 1.00 1 c R
H(9) H 0.6415 0.0518 0.3144 0.018 Uiso 1.00 1 c R
H(10) H 0.8901 -0.1640 0.4248 0.018 Uiso 1.00 1 c R
H(11) H 0.7740 -0.1660 0.2633 0.024 Uiso 1.00 1 c R
H(12) H 0.9143 -0.1143 0.2564 0.024 Uiso 1.00 1 c R
H(13) H 0.7205 -0.0837 0.2088 0.024 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)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
Pt Pt -1.703 8.390
;
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
Cl(1) Pt(1) N(1) 101.16(13) no
Cl(1) Pt(1) N(2) 100.24(13) no
Cl(1) Pt(1) C(2) 177.72(16) yes
N(1) Pt(1) N(2) 158.57(18) yes
N(1) Pt(1) C(2) 79.6(2) no
N(2) Pt(1) C(2) 79.1(2) no
C(8) S(1) C(9) 90.3(2) no
C(15) S(2) C(16) 89.6(2) no
Pt(1) N(1) C(8) 112.0(3) no
Pt(1) N(1) C(14) 136.4(3) no
C(8) N(1) C(14) 110.9(4) no
Pt(1) N(2) C(15) 113.5(3) no
Pt(1) N(2) C(21) 135.3(3) no
C(15) N(2) C(21) 111.1(4) no
C(2) C(1) C(6) 119.5(5) no
C(2) C(1) C(8) 110.2(4) no
C(6) C(1) C(8) 130.3(4) no
Pt(1) C(2) C(1) 119.7(4) no
Pt(1) C(2) C(3) 119.6(4) no
C(1) C(2) C(3) 120.7(5) no
C(2) C(3) C(4) 119.8(5) no
C(2) C(3) C(15) 109.9(5) no
C(4) C(3) C(15) 130.3(5) no
C(3) C(4) C(5) 119.8(5) no
C(4) C(5) C(6) 120.3(5) no
C(4) C(5) C(7) 120.4(5) no
C(6) C(5) C(7) 119.4(4) no
C(1) C(6) C(5) 119.8(4) no
S(1) C(8) N(1) 115.0(4) no
S(1) C(8) C(1) 126.5(4) no
N(1) C(8) C(1) 118.4(4) no
S(1) C(9) C(10) 128.3(4) no
S(1) C(9) C(14) 110.0(4) no
C(10) C(9) C(14) 121.4(5) no
C(9) C(10) C(11) 118.5(5) no
C(10) C(11) C(12) 120.1(5) no
C(11) C(12) C(13) 122.4(5) no
C(12) C(13) C(14) 118.8(5) no
N(1) C(14) C(9) 113.8(4) no
N(1) C(14) C(13) 127.5(4) no
C(9) C(14) C(13) 118.7(5) no
S(2) C(15) N(2) 115.8(3) no
S(2) C(15) C(3) 126.7(4) no
N(2) C(15) C(3) 117.5(5) no
S(2) C(16) C(17) 128.5(4) no
S(2) C(16) C(21) 110.3(4) no
C(17) C(16) C(21) 121.2(5) no
C(16) C(17) C(18) 118.6(5) no
C(17) C(18) C(19) 120.3(5) no
C(18) C(19) C(20) 122.0(5) no
C(19) C(20) C(21) 118.1(5) no
N(2) C(21) C(16) 113.0(4) no
N(2) C(21) C(20) 127.3(5) no
C(16) C(21) C(20) 119.7(4) no
C(3) C(4) H(10) 128.0 no
C(5) C(4) H(10) 112.2 no
C(1) C(6) H(9) 108.4 no
C(5) C(6) H(9) 131.8 no
C(5) C(7) H(11) 111.3 no
C(5) C(7) H(12) 110.4 no
C(5) C(7) H(13) 119.2 no
H(11) C(7) H(12) 92.5 no
H(11) C(7) H(13) 104.4 no
H(12) C(7) H(13) 115.5 no
C(9) C(10) H(1) 114.1 no
C(11) C(10) H(1) 127.2 no
C(10) C(11) H(2) 121.0 no
C(12) C(11) H(2) 118.5 no
C(11) C(12) H(3) 119.4 no
C(13) C(12) H(3) 118.2 no
C(12) C(13) H(4) 133.0 no
C(14) C(13) H(4) 108.2 no
C(16) C(17) H(5) 127.4 no
C(18) C(17) H(5) 113.7 no
C(17) C(18) H(6) 121.6 no
C(19) C(18) H(6) 117.9 no
C(18) C(19) H(7) 124.6 no
C(20) C(19) H(7) 113.2 no
C(19) C(20) H(8) 119.4 no
C(21) C(20) H(8) 122.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt(1) Cl(1) 2.4154(14) yes
Pt(1) N(1) 2.074(4) no
Pt(1) N(2) 2.053(4) no
Pt(1) C(2) 1.924(5) yes
S(1) C(8) 1.712(5) yes
S(1) C(9) 1.732(5) no
S(2) C(15) 1.724(5) yes
S(2) C(16) 1.738(5) no
N(1) C(8) 1.349(7) yes
N(1) C(14) 1.390(7) no
N(2) C(15) 1.327(7) yes
N(2) C(21) 1.407(7) no
C(1) C(2) 1.402(7) no
C(1) C(6) 1.405(7) no
C(1) C(8) 1.432(8) no
C(2) C(3) 1.395(8) no
C(3) C(4) 1.398(8) no
C(3) C(15) 1.444(7) no
C(4) C(5) 1.407(7) no
C(5) C(6) 1.399(8) no
C(5) C(7) 1.509(8) no
C(9) C(10) 1.392(8) no
C(9) C(14) 1.413(7) no
C(10) C(11) 1.377(8) no
C(11) C(12) 1.399(8) no
C(12) C(13) 1.361(8) no
C(13) C(14) 1.409(7) no
C(16) C(17) 1.396(7) no
C(16) C(21) 1.417(8) no
C(17) C(18) 1.375(8) no
C(18) C(19) 1.396(8) no
C(19) C(20) 1.394(7) no
C(20) C(21) 1.390(7) no
C(4) H(10) 0.914 no
C(6) H(9) 0.998 no
C(7) H(11) 0.934 no
C(7) H(12) 0.985 no
C(7) H(13) 1.008 no
C(10) H(1) 0.934 no
C(11) H(2) 1.015 no
C(12) H(3) 0.980 no
C(13) H(4) 0.769 no
C(17) H(5) 1.073 no
C(18) H(6) 0.974 no
C(19) H(7) 0.783 no
C(20) H(8) 0.947 no
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
Cl(1) Pt(1) N(1) C(8) 178.6(3) no
Cl(1) Pt(1) N(1) C(14) 9.0(5) no
Cl(1) Pt(1) N(2) C(15) 172.0(3) no
Cl(1) Pt(1) N(2) C(21) -5.7(5) no
Cl(1) Pt(1) C(2) C(1) 110(4) no
Cl(1) Pt(1) C(2) C(3) -69(4) no
N(1) Pt(1) N(2) C(15) -11.5(7) no
N(1) Pt(1) N(2) C(21) 170.8(4) no
N(2) Pt(1) N(1) C(8) 2.2(7) no
N(2) Pt(1) N(1) C(14) -167.5(4) no
N(1) Pt(1) C(2) C(1) 2.2(4) no
N(1) Pt(1) C(2) C(3) -177.6(4) no
C(2) Pt(1) N(1) C(8) -3.6(3) no
C(2) Pt(1) N(1) C(14) -173.2(5) no
N(2) Pt(1) C(2) C(1) -175.7(4) no
N(2) Pt(1) C(2) C(3) 4.6(4) no
C(2) Pt(1) N(2) C(15) -5.8(4) no
C(2) Pt(1) N(2) C(21) 176.5(5) no
C(8) S(1) C(9) C(10) 173.0(5) no
C(8) S(1) C(9) C(14) -0.8(4) no
C(9) S(1) C(8) N(1) 0.4(4) no
C(9) S(1) C(8) C(1) -176.1(5) no
C(15) S(2) C(16) C(17) 180(179) no
C(15) S(2) C(16) C(21) -0.7(4) no
C(16) S(2) C(15) N(2) -1.4(4) no
C(16) S(2) C(15) C(3) 177.0(5) no
Pt(1) N(1) C(8) S(1) -172.2(2) no
Pt(1) N(1) C(8) C(1) 4.6(6) no
Pt(1) N(1) C(14) C(9) 168.9(4) no
Pt(1) N(1) C(14) C(13) -9.8(9) no
C(8) N(1) C(14) C(9) -0.8(6) no
C(8) N(1) C(14) C(13) -179.5(5) no
C(14) N(1) C(8) S(1) 0.1(4) no
C(14) N(1) C(8) C(1) 176.9(4) no
Pt(1) N(2) C(15) S(2) -175.2(2) no
Pt(1) N(2) C(15) C(3) 6.3(6) no
Pt(1) N(2) C(21) C(16) 174.2(4) no
Pt(1) N(2) C(21) C(20) -7.9(9) no
C(15) N(2) C(21) C(16) -3.6(6) no
C(15) N(2) C(21) C(20) 174.4(5) no
C(21) N(2) C(15) S(2) 3.1(6) no
C(21) N(2) C(15) C(3) -175.5(4) no
C(2) C(1) C(6) C(5) 1.0(8) no
C(6) C(1) C(2) Pt(1) 179.9(2) no
C(6) C(1) C(2) C(3) -0.4(7) no
C(2) C(1) C(8) S(1) 173.5(4) no
C(2) C(1) C(8) N(1) -2.9(7) no
C(8) C(1) C(2) Pt(1) -0.4(6) no
C(8) C(1) C(2) C(3) 179.3(5) no
C(6) C(1) C(8) S(1) -6.9(9) yes
C(6) C(1) C(8) N(1) 176.7(5) yes
C(8) C(1) C(6) C(5) -178.6(5) no
Pt(1) C(2) C(3) C(4) 179.0(4) no
Pt(1) C(2) C(3) C(15) -2.6(6) no
C(1) C(2) C(3) C(4) -0.7(8) no
C(1) C(2) C(3) C(15) 177.7(5) no
C(2) C(3) C(4) C(5) 1.2(8) no
C(2) C(3) C(15) S(2) 178.9(4) no
C(2) C(3) C(15) N(2) -2.7(7) no
C(4) C(3) C(15) S(2) -2.9(9) no
C(4) C(3) C(15) N(2) 175.5(5) no
C(15) C(3) C(4) C(5) -176.9(5) no
C(3) C(4) C(5) C(6) -0.5(8) no
C(3) C(4) C(5) C(7) 178.8(5) no
C(4) C(5) C(6) C(1) -0.5(8) no
C(7) C(5) C(6) C(1) -179.9(3) no
S(1) C(9) C(10) C(11) -177.1(4) no
S(1) C(9) C(14) N(1) 1.1(6) no
S(1) C(9) C(14) C(13) 179.9(3) no
C(10) C(9) C(14) N(1) -173.2(5) no
C(10) C(9) C(14) C(13) 5.6(8) no
C(14) C(9) C(10) C(11) -4.0(9) no
C(9) C(10) C(11) C(12) 0.3(7) no
C(10) C(11) C(12) C(13) 1.8(9) no
C(11) C(12) C(13) C(14) -0.1(7) no
C(12) C(13) C(14) N(1) 175.2(5) no
C(12) C(13) C(14) C(9) -3.5(8) no
S(2) C(16) C(17) C(18) 177.6(4) no
S(2) C(16) C(21) N(2) 2.5(6) no
S(2) C(16) C(21) C(20) -175.6(4) no
C(17) C(16) C(21) N(2) -178.0(5) no
C(17) C(16) C(21) C(20) 3.8(8) no
C(21) C(16) C(17) C(18) -1.8(8) no
C(16) C(17) C(18) C(19) -1.9(8) no
C(17) C(18) C(19) C(20) 3.7(9) no
C(18) C(19) C(20) C(21) -1.6(9) no
C(19) C(20) C(21) N(2) -179.9(4) no
C(19) C(20) C(21) C(16) -2.1(8) no
