#------------------------------------------------------------------------------
#$Date: 2022-05-07 02:44:29 +0300 (Sat, 07 May 2022) $
#$Revision: 275159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/28/7012810.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_7012810
loop_
_publ_author_name
'Tannai, Hidenori'
'Tsuge, Kiyoshi'
'Sasaki, Yoichi'
'Hatozaki, Osamu'
'Oyama, Noboru'
_publ_section_title
;
 Monodentate and bridging coordination of 2,5-dimercapto-1,3,4-thiadiazolate
 to a (2,2':6',2''-terpyridine)platinum(II) center
;
_journal_coden_ASTM              DTARAF
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2353
_journal_page_last               2358
_journal_paper_doi               10.1039/b301390c
_journal_year                    2003
_chemical_formula_sum            'C17 H12 F6 N5 P Pt S3'
_chemical_formula_weight         722.55
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.05(1)
_cell_angle_beta                 112.839(5)
_cell_angle_gamma                104.803(7)
_cell_formula_units_Z            2
_cell_length_a                   10.771(2)
_cell_length_b                   11.599(3)
_cell_length_c                   9.660(1)
_cell_measurement_reflns_used    8260
_cell_measurement_temperature    107
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     1029.8(4)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI91
_diffrn_measured_fraction_theta_full 0.9515
_diffrn_measured_fraction_theta_max 0.9515
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4476
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    7.239
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_type   numabs
_exptl_absorpt_process_details   '(Higashi, 1998)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    2.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.48
_refine_diff_density_min         -3.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.559
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3985
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.03500(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                3985
_reflns_number_total             4476
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b301390c.txt
_cod_data_source_block           '[Pt(tpy)(DMcTH)]PF6'
_cod_original_cell_volume        1029.8(3)
_cod_original_formula_sum        'C17 H12 F6 N5 P Pt S3 '
_cod_database_code               7012810
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt(1) Pt 0.21477(4) 0.15763(4) 0.16970(4) 0.0202(1) Uani 1.00 d . . .
S(1) S 0.4407(3) 0.1669(2) 0.1981(3) 0.0232(6) Uani 1.00 d . . .
S(2) S 0.7349(3) 0.3617(2) 0.3554(3) 0.0250(6) Uani 1.00 d . . .
S(3) S 0.9242(3) 0.6214(3) 0.5783(3) 0.0284(7) Uani 1.00 d . . .
P(1) P 0.5173(3) -0.2655(3) 0.2476(4) 0.0275(7) Uani 1.00 d . . .
F(1) F 0.4512(8) -0.2807(7) 0.0627(8) 0.035(2) Uani 1.00 d . . .
F(2) F 0.4977(9) -0.1339(7) 0.2786(10) 0.047(2) Uani 1.00 d . . .
F(3) F 0.3584(7) -0.3323(8) 0.2268(10) 0.046(2) Uani 1.00 d . . .
F(4) F 0.5837(9) -0.2520(7) 0.4311(9) 0.044(2) Uani 1.00 d . . .
F(5) F 0.5353(8) -0.3976(7) 0.2153(9) 0.040(2) Uani 1.00 d . . .
F(6) F 0.6755(7) -0.1991(7) 0.264(1) 0.045(2) Uani 1.00 d . . .
N(1) N 0.5228(9) 0.3998(8) 0.3884(10) 0.022(2) Uani 1.00 d . . .
N(2) N 0.6440(10) 0.5014(9) 0.479(1) 0.027(2) Uani 1.00 d . . .
N(3) N 0.1800(9) 0.2793(7) 0.0432(10) 0.021(2) Uani 1.00 d . . .
N(4) N 0.0192(8) 0.1388(7) 0.1343(9) 0.019(2) Uani 1.00 d . . .
N(5) N 0.1882(8) 0.0297(8) 0.2836(10) 0.021(2) Uani 1.00 d . . .
C(1) C 0.555(1) 0.3168(9) 0.321(1) 0.021(2) Uani 1.00 d . . .
C(2) C 0.769(1) 0.5072(10) 0.482(1) 0.022(2) Uani 1.00 d . . .
C(3) C 0.267(1) 0.348(1) -0.005(1) 0.028(3) Uani 1.00 d . . .
C(4) C 0.226(1) 0.425(1) -0.096(2) 0.032(3) Uani 1.00 d . . .
C(5) C 0.091(1) 0.4315(10) -0.141(1) 0.028(3) Uani 1.00 d . . .
C(6) C -0.002(1) 0.363(1) -0.091(1) 0.028(3) Uani 1.00 d . . .
C(7) C 0.043(1) 0.286(1) -0.002(1) 0.025(3) Uani 1.00 d . . .
C(8) C -0.047(1) 0.2064(10) 0.054(1) 0.025(3) Uani 1.00 d . . .
C(9) C -0.187(1) 0.195(1) 0.027(1) 0.032(3) Uani 1.00 d . . .
C(10) C -0.253(1) 0.114(1) 0.090(1) 0.027(3) Uani 1.00 d . . .
C(11) C -0.182(1) 0.045(1) 0.175(1) 0.030(3) Uani 1.00 d . . .
C(12) C -0.042(1) 0.0584(10) 0.199(1) 0.025(3) Uani 1.00 d . . .
C(13) C 0.052(1) -0.004(1) 0.281(1) 0.026(3) Uani 1.00 d . . .
C(14) C 0.016(1) -0.0914(10) 0.355(1) 0.025(3) Uani 1.00 d . . .
C(15) C 0.111(1) -0.147(1) 0.429(1) 0.029(3) Uani 1.00 d . . .
C(16) C 0.247(1) -0.112(1) 0.435(1) 0.029(3) Uani 1.00 d . . .
C(17) C 0.281(1) -0.022(1) 0.360(1) 0.028(3) Uani 1.00 d . . .
H(1) H 0.6382 0.5696 0.5425 0.0324 Uiso 1.00 calc . . .
H(2) H 0.3602 0.3440 0.0254 0.0339 Uiso 1.00 calc . . .
H(3) H 0.2902 0.4724 -0.1281 0.0380 Uiso 1.00 calc . . .
H(4) H 0.0608 0.4828 -0.2049 0.0334 Uiso 1.00 calc . . .
H(5) H -0.0938 0.3694 -0.1183 0.0339 Uiso 1.00 calc . . .
H(6) H -0.2357 0.2411 -0.0325 0.0379 Uiso 1.00 calc . . .
H(7) H -0.3478 0.1057 0.0752 0.0323 Uiso 1.00 calc . . .
H(8) H -0.2283 -0.0112 0.2158 0.0361 Uiso 1.00 calc . . .
H(9) H -0.0754 -0.1129 0.3545 0.0299 Uiso 1.00 calc . . .
H(10) H 0.0838 -0.2089 0.4762 0.0349 Uiso 1.00 calc . . .
H(11) H 0.3149 -0.1473 0.4880 0.0351 Uiso 1.00 calc . . .
H(12) H 0.3739 0.0033 0.3651 0.0333 Uiso 1.00 calc . . .
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 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pt Pt -1.703 8.390
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S(1) Pt(1) N(3) 100.0(2) . . . yes
S(1) Pt(1) N(4) 176.0(2) . . . yes
S(1) Pt(1) N(5) 97.3(2) . . . yes
N(3) Pt(1) N(4) 80.9(4) . . . yes
N(3) Pt(1) N(5) 162.7(3) . . . yes
N(4) Pt(1) N(5) 81.8(3) . . . yes
Pt(1) S(1) C(1) 105.2(3) . . . yes
C(1) S(2) C(2) 89.4(5) . . . yes
F(1) P(1) F(2) 90.3(4) . . . yes
F(1) P(1) F(3) 89.3(4) . . . yes
F(1) P(1) F(4) 179.2(4) . . . yes
F(1) P(1) F(5) 89.3(4) . . . yes
F(1) P(1) F(6) 89.5(4) . . . yes
F(2) P(1) F(3) 89.8(4) . . . yes
F(2) P(1) F(4) 90.5(4) . . . yes
F(2) P(1) F(5) 179.5(4) . . . yes
F(2) P(1) F(6) 90.4(4) . . . yes
F(3) P(1) F(4) 90.8(4) . . . yes
F(3) P(1) F(5) 89.9(4) . . . yes
F(3) P(1) F(6) 178.8(5) . . . yes
F(4) P(1) F(5) 89.8(4) . . . yes
F(4) P(1) F(6) 90.4(5) . . . yes
F(5) P(1) F(6) 90.0(4) . . . yes
N(2) N(1) C(1) 109.1(8) . . . yes
N(1) N(2) C(2) 121.6(8) . . . yes
N(1) N(2) H(1) 119.2 . . . no
C(2) N(2) H(1) 119.2 . . . no
Pt(1) N(3) C(3) 129.3(7) . . . yes
Pt(1) N(3) C(7) 112.5(7) . . . yes
C(3) N(3) C(7) 118.1(9) . . . yes
Pt(1) N(4) C(8) 119.1(7) . . . yes
Pt(1) N(4) C(12) 117.7(7) . . . yes
C(8) N(4) C(12) 123.1(9) . . . yes
Pt(1) N(5) C(13) 112.2(6) . . . yes
Pt(1) N(5) C(17) 129.0(8) . . . yes
C(13) N(5) C(17) 118.8(10) . . . yes
S(1) C(1) S(2) 117.9(5) . . . yes
S(1) C(1) N(1) 127.3(8) . . . yes
S(2) C(1) N(1) 114.8(8) . . . yes
S(2) C(2) S(3) 126.2(6) . . . yes
S(2) C(2) N(2) 104.9(7) . . . yes
S(3) C(2) N(2) 128.9(7) . . . yes
N(3) C(3) C(4) 122.8(10) . . . yes
N(3) C(3) H(2) 118.6 . . . no
C(4) C(3) H(2) 118.6 . . . no
C(3) C(4) C(5) 119(1) . . . yes
C(3) C(4) H(3) 120.4 . . . no
C(5) C(4) H(3) 120.4 . . . no
C(4) C(5) C(6) 119(1) . . . yes
C(4) C(5) H(4) 120.0 . . . no
C(6) C(5) H(4) 120.0 . . . no
C(5) C(6) C(7) 118.9(9) . . . yes
C(5) C(6) H(5) 120.6 . . . no
C(7) C(6) H(5) 120.5 . . . no
N(3) C(7) C(6) 121.1(10) . . . yes
N(3) C(7) C(8) 115.0(9) . . . yes
C(6) C(7) C(8) 123.9(9) . . . yes
N(4) C(8) C(7) 112.4(9) . . . yes
N(4) C(8) C(9) 120(1) . . . yes
C(7) C(8) C(9) 127.2(10) . . . yes
C(8) C(9) C(10) 118(1) . . . yes
C(8) C(9) H(6) 121.0 . . . no
C(10) C(9) H(6) 121.0 . . . no
C(9) C(10) C(11) 120.5(10) . . . yes
C(9) C(10) H(7) 119.7 . . . no
C(11) C(10) H(7) 119.7 . . . no
C(10) C(11) C(12) 119(1) . . . yes
C(10) C(11) H(8) 120.0 . . . no
C(12) C(11) H(8) 120.0 . . . no
N(4) C(12) C(11) 117.9(10) . . . yes
N(4) C(12) C(13) 112.2(9) . . . yes
C(11) C(12) C(13) 129(1) . . . yes
N(5) C(13) C(12) 116.0(10) . . . yes
N(5) C(13) C(14) 119.7(9) . . . yes
C(12) C(13) C(14) 124.3(10) . . . yes
C(13) C(14) C(15) 121.0(10) . . . yes
C(13) C(14) H(9) 119.5 . . . no
C(15) C(14) H(9) 119.5 . . . no
C(14) C(15) C(16) 119.2(10) . . . yes
C(14) C(15) H(10) 120.4 . . . no
C(16) C(15) H(10) 120.4 . . . no
C(15) C(16) C(17) 118.5(10) . . . yes
C(15) C(16) H(11) 120.8 . . . no
C(17) C(16) H(11) 120.7 . . . no
N(5) C(17) C(16) 122(1) . . . yes
N(5) C(17) H(12) 118.6 . . . no
C(16) C(17) H(12) 118.6 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt(1) S(1) 2.313(2) . . yes
Pt(1) N(3) 2.020(9) . . yes
Pt(1) N(4) 1.945(7) . . yes
Pt(1) N(5) 2.009(9) . . yes
S(1) C(1) 1.75(1) . . yes
S(2) C(1) 1.746(9) . . yes
S(2) C(2) 1.778(10) . . yes
S(3) C(2) 1.64(1) . . yes
P(1) F(1) 1.605(7) . . yes
P(1) F(2) 1.591(7) . . yes
P(1) F(3) 1.605(7) . . yes
P(1) F(4) 1.597(8) . . yes
P(1) F(5) 1.592(7) . . yes
P(1) F(6) 1.612(7) . . yes
N(1) N(2) 1.36(1) . . yes
N(1) C(1) 1.28(1) . . yes
N(2) C(2) 1.33(1) . . yes
N(2) H(1) 0.950 . . no
N(3) C(3) 1.34(1) . . yes
N(3) C(7) 1.39(1) . . yes
N(4) C(8) 1.33(1) . . yes
N(4) C(12) 1.37(1) . . yes
N(5) C(13) 1.41(1) . . yes
N(5) C(17) 1.33(1) . . yes
C(3) C(4) 1.38(2) . . yes
C(3) H(2) 0.950 . . no
C(4) C(5) 1.37(1) . . yes
C(4) H(3) 0.950 . . no
C(5) C(6) 1.39(2) . . yes
C(5) H(4) 0.950 . . no
C(6) C(7) 1.39(1) . . yes
C(6) H(5) 0.950 . . no
C(7) C(8) 1.48(1) . . yes
C(8) C(9) 1.40(1) . . yes
C(9) C(10) 1.39(2) . . yes
C(9) H(6) 0.950 . . no
C(10) C(11) 1.39(2) . . yes
C(10) H(7) 0.950 . . no
C(11) C(12) 1.39(1) . . yes
C(11) H(8) 0.950 . . no
C(12) C(13) 1.45(2) . . yes
C(13) C(14) 1.39(2) . . yes
C(14) C(15) 1.37(2) . . yes
C(14) H(9) 0.950 . . no
C(15) C(16) 1.39(2) . . yes
C(15) H(10) 0.950 . . no
C(16) C(17) 1.41(2) . . yes
C(16) H(11) 0.950 . . no
C(17) H(12) 0.950 . . no
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-06T22:05:00+03:00
'Updated bibliographic information.'
2 'Vaitkus, Antanas' 2022-05-07T02:40:00+03:00
;
 Replaced the '&#x00A5;' sequences with backslash symbols ('\')
 in multiple data values.
;
