#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:48:33 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059901.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_7059901
loop_
_publ_author_name
'Frąckowiak, Arkadiusz'
'Barszcz, Bolesław'
'Olejniczak, Iwona'
'Tomasik, Mikołaj'
'Jarzyniak, Natalia'
'Świetlik, Roman'
'Auban-Senzier, Pascale'
'Fourmigué, Marc'
'Jeannin, Olivier'
'Camerel, Franck'
_publ_section_title
;
 Mixed valence trimers in cation radical salts of TMTTF with the planar
 bis(6-sulfo-8-quinolato) platinum complex [Pt(qS)2]2−
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15538
_journal_page_last               15548
_journal_paper_doi               10.1039/D0NJ03584J
_journal_volume                  44
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H12 Pt1 S8'
_chemical_formula_sum            'C24 H23 N O4 Pt0.5 S7'
_chemical_formula_weight         711.4
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-04-15T21:49:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-04-15 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.900(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6764(15)
_cell_length_b                   9.9976(6)
_cell_length_c                   12.7217(9)
_cell_measurement_reflns_used    7787
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.33
_cell_measurement_wavelength     0.71073
_cell_volume                     2694.4(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.030204
_diffrn_orient_matrix_UB_12      0.018271
_diffrn_orient_matrix_UB_13      -0.067848
_diffrn_orient_matrix_UB_21      -0.102934
_diffrn_orient_matrix_UB_22      0.009685
_diffrn_orient_matrix_UB_23      -0.046192
_diffrn_orient_matrix_UB_31      0.048577
_diffrn_orient_matrix_UB_32      0.085821
_diffrn_orient_matrix_UB_33      0.033491
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11442
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.069
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0189P)²+6.5392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0
_reflns_number_gt                3056
_reflns_number_total             3259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03584j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7059900--7059901.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C24 H23 N O4 Pt0.50 S7'
_cod_database_code               7059901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.47244(19) 0 0.0128(4) 0.0222(10) Uani 1 2 d S T P . .
C2 C 0.37338(14) 0.0675(3) 0.0512(3) 0.0274(7) Uani 1 1 d . . . . .
C3 C 0.32673(16) 0.1584(3) 0.0744(3) 0.0399(10) Uani 1 1 d . . . . .
H3A H 0.2947 0.1057 0.0879 0.06 Uiso 1 1 calc R U . . .
H3B H 0.3075 0.2156 0.0107 0.06 Uiso 1 1 calc R U . . .
H3C H 0.3481 0.212 0.1396 0.06 Uiso 1 1 calc R U . . .
C4 C 0.5245(2) 0 0.3125(5) 0.0442(16) Uani 1 2 d S T P . .
C5 C 0.42738(15) 0.0674(3) 0.3636(4) 0.0469(12) Uani 1 1 d . . . . .
C6 C 0.38041(16) 0.1535(4) 0.3908(4) 0.0520(12) Uani 1 1 d . . . . .
H6A H 0.3384 0.1292 0.343 0.078 Uiso 1 1 calc R U . . .
H6B H 0.3879 0.2457 0.3788 0.078 Uiso 1 1 calc R U . . .
H6C H 0.3849 0.1405 0.4681 0.078 Uiso 1 1 calc R U . . .
C7 C 0.5785(2) 0 0.2889(5) 0.0429(15) Uani 1 2 d S T P . .
C8 C 0.68271(15) 0.0675(3) 0.2637(3) 0.0379(10) Uani 1 1 d . . . . .
C9 C 0.73377(16) 0.1575(3) 0.2579(3) 0.0448(11) Uani 1 1 d . . . . .
H9A H 0.7687 0.1048 0.256 0.067 Uiso 1 1 calc R U . . .
H9B H 0.7474 0.2146 0.3229 0.067 Uiso 1 1 calc R U . . .
H9C H 0.7181 0.2113 0.1912 0.067 Uiso 1 1 calc R U . . .
C10 C -0.04115(18) 0 0.2499(4) 0.0223(9) Uani 1 2 d S T P . .
H10 H -0.0825 0 0.248 0.027 Uiso 1 2 calc R U P . .
C11 C -0.0298(2) 0 0.1491(4) 0.0271(10) Uani 1 2 d S T P . .
H11 H -0.0635 0 0.0808 0.033 Uiso 1 2 calc R U P . .
C12 C 0.03115(19) 0 0.1504(4) 0.0243(10) Uani 1 2 d S T P . .
H12 H 0.0386 0 0.0831 0.029 Uiso 1 2 calc R U P . .
C13 C 0.08236(18) 0 0.2541(4) 0.0179(9) Uani 1 2 d S T P . .
C14 C 0.14769(18) 0 0.2678(4) 0.0164(8) Uani 1 2 d S T P . .
C15 C -0.19198(18) 0 0.6254(4) 0.0208(9) Uani 1 2 d S T P . .
H15 H -0.2344 0 0.617 0.025 Uiso 1 2 calc R U P . .
C16 C -0.17643(19) 0 0.5288(4) 0.0226(9) Uani 1 2 d S T P . .
H16 H -0.2083 0 0.4583 0.027 Uiso 1 2 calc R U P . .
C17 C -0.11405(19) 0 0.5370(4) 0.0187(9) Uani 1 2 d S T P . .
C18 C 0.06727(17) 0 0.3524(4) 0.0169(9) Uani 1 2 d S T P . .
N1 N 0.00564(15) 0 0.3476(3) 0.0165(7) Uani 1 2 d S T P . .
O1 O -0.09481(13) 0 0.4497(2) 0.0214(6) Uani 1 2 d S T P . .
O2 O 0.24037(12) 0 0.1966(2) 0.0228(7) Uani 1 2 d S T P . .
O3 O 0.14516(9) 0.1203(2) 0.08577(18) 0.0243(5) Uani 1 1 d . . . . .
S1 S 0.43561(4) 0.14453(7) 0.02563(7) 0.02513(19) Uani 1 1 d . . . . .
S2 S 0.48685(4) 0.14640(8) 0.32960(10) 0.0489(3) Uani 1 1 d . . . . .
S3 S 0.61582(4) 0.14674(8) 0.27353(10) 0.0461(3) Uani 1 1 d . . . . .
S4 S 0.17174(4) 0 0.14933(9) 0.0164(2) Uani 1 2 d S T P . .
Pt1 Pt 0 0 0.5 0.01710(8) Uani 1 4 d S T P . .
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 0 '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'
O O 0.0106 0.006 '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'
Pt Pt -1.7033 8.3905 '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
C1 C1 S1 122.06(11) 5_655 6 ?
C1 C1 S1 122.06(11) 5_655 . ?
S1 C1 S1 115.8(2) 6 . ?
C2 C2 C3 127.22(18) 6 . ?
C2 C2 S1 116.31(10) 6 . ?
C3 C2 S1 116.4(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C4 S2 123.05(16) . 6 ?
C7 C4 S2 123.05(16) . . ?
S2 C4 S2 113.9(3) 6 . ?
C5 C5 C6 124.9(2) 6 . ?
C5 C5 S2 116.90(12) 6 . ?
C6 C5 S2 118.2(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 S3 122.50(16) . . ?
C4 C7 S3 122.50(16) . 6 ?
S3 C7 S3 115.0(3) . 6 ?
C8 C8 C9 127.19(19) 6 . ?
C8 C8 S3 116.83(11) 6 . ?
C9 C8 S3 116.0(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 121.1(4) . . ?
N1 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C18 C13 C12 116.7(4) . . ?
C18 C13 C14 117.4(4) . . ?
C12 C13 C14 125.8(4) . . ?
C15 C14 C13 118.8(4) 5_556 . ?
C15 C14 S4 120.2(3) 5_556 . ?
C13 C14 S4 121.0(3) . . ?
C14 C15 C16 123.2(4) 5_556 . ?
C14 C15 H15 118.4 5_556 . ?
C16 C15 H15 118.4 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O1 C17 C16 124.7(4) . . ?
O1 C17 C18 118.2(3) . 5_556 ?
C16 C17 C18 117.1(4) . 5_556 ?
N1 C18 C13 121.6(4) . . ?
N1 C18 C17 115.5(4) . 5_556 ?
C13 C18 C17 122.9(4) . 5_556 ?
C10 N1 C18 120.4(4) . . ?
C10 N1 Pt1 127.6(3) . . ?
C18 N1 Pt1 111.9(3) . . ?
C17 O1 Pt1 111.4(2) . . ?
C1 S1 C2 95.79(15) . . ?
C5 S2 C4 96.1(2) . . ?
C7 S3 C8 95.46(19) . . ?
O3 S4 O3 111.54(18) 6 . ?
O3 S4 O2 113.57(10) 6 . ?
O3 S4 O2 113.57(10) . . ?
O3 S4 C14 106.26(11) 6 . ?
O3 S4 C14 106.26(11) . . ?
O2 S4 C14 104.86(18) . . ?
N1 Pt1 N1 180 5_556 . ?
N1 Pt1 O1 97.05(12) 5_556 5_556 ?
N1 Pt1 O1 82.95(12) . 5_556 ?
N1 Pt1 O1 82.95(12) 5_556 . ?
N1 Pt1 O1 97.05(12) . . ?
O1 Pt1 O1 180 5_556 . ?
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
C1 C1 1.399(8) 5_655 ?
C1 S1 1.706(2) 6 ?
C1 S1 1.706(2) . ?
C2 C2 1.350(6) 6 ?
C2 C3 1.502(4) . ?
C2 S1 1.737(3) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 C7 1.361(8) . ?
C4 S2 1.746(3) 6 ?
C4 S2 1.746(3) . ?
C5 C5 1.348(7) 6 ?
C5 C6 1.503(5) . ?
C5 S2 1.745(4) . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 S3 1.739(3) . ?
C7 S3 1.739(3) 6 ?
C8 C8 1.350(6) 6 ?
C8 C9 1.489(5) . ?
C8 S3 1.755(4) . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 N1 1.315(5) . ?
C10 C11 1.395(6) . ?
C10 H10 0.93 . ?
C11 C12 1.376(6) . ?
C11 H11 0.93 . ?
C12 C13 1.413(6) . ?
C12 H12 0.93 . ?
C13 C18 1.410(6) . ?
C13 C14 1.429(5) . ?
C14 C15 1.371(6) 5_556 ?
C14 S4 1.777(4) . ?
C15 C14 1.371(6) 5_556 ?
C15 C16 1.394(6) . ?
C15 H15 0.93 . ?
C16 C17 1.381(5) . ?
C16 H16 0.93 . ?
C17 O1 1.331(5) . ?
C17 C18 1.428(6) 5_556 ?
C18 N1 1.377(5) . ?
C18 C17 1.428(6) 5_556 ?
N1 Pt1 1.988(3) . ?
O1 Pt1 2.012(3) . ?
O2 S4 1.455(3) . ?
O3 S4 1.454(2) . ?
S4 O3 1.454(2) 6 ?
Pt1 N1 1.988(3) 5_556 ?
Pt1 O1 2.012(3) 5_556 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C4 C7 S3 -179.3(3) 6 . . . ?
S2 C4 C7 S3 0.1(8) . . . . ?
S2 C4 C7 S3 -0.1(8) 6 . . 6 ?
S2 C4 C7 S3 179.3(3) . . . 6 ?
N1 C10 C11 C12 0.0000(10) . . . . ?
C10 C11 C12 C13 0 . . . . ?
C11 C12 C13 C18 0 . . . . ?
C11 C12 C13 C14 180 . . . . ?
C18 C13 C14 C15 0.0000(10) . . . 5_556 ?
C12 C13 C14 C15 180.0000(10) . . . 5_556 ?
C18 C13 C14 S4 180 . . . . ?
C12 C13 C14 S4 0.0000(10) . . . . ?
C14 C15 C16 C17 0.0000(10) 5_556 . . . ?
C15 C16 C17 O1 180.0000(10) . . . . ?
C15 C16 C17 C18 0.0000(10) . . . 5_556 ?
C12 C13 C18 N1 0.0000(10) . . . . ?
C14 C13 C18 N1 180 . . . . ?
C12 C13 C18 C17 180.0000(10) . . . 5_556 ?
C14 C13 C18 C17 0.0000(10) . . . 5_556 ?
C11 C10 N1 C18 0.0000(10) . . . . ?
C11 C10 N1 Pt1 180 . . . . ?
C13 C18 N1 C10 0.0000(10) . . . . ?
C17 C18 N1 C10 180.0000(10) 5_556 . . . ?
C13 C18 N1 Pt1 180 . . . . ?
C17 C18 N1 Pt1 0.0000(10) 5_556 . . . ?
C16 C17 O1 Pt1 180.0000(10) . . . . ?
C18 C17 O1 Pt1 0.0000(10) 5_556 . . . ?
C1 C1 S1 C2 178.1(6) 5_655 . . . ?
S1 C1 S1 C2 1.4(3) 6 . . . ?
C2 C2 S1 C1 -0.82(18) 6 . . . ?
C3 C2 S1 C1 177.3(3) . . . . ?
C5 C5 S2 C4 -1.5(2) 6 . . . ?
C6 C5 S2 C4 178.3(3) . . . . ?
C7 C4 S2 C5 -177.1(5) . . . . ?
S2 C4 S2 C5 2.5(3) 6 . . . ?
C4 C7 S3 C8 173.0(5) . . . . ?
S3 C7 S3 C8 -6.3(3) 6 . . . ?
C8 C8 S3 C7 3.8(2) 6 . . . ?
C9 C8 S3 C7 -175.4(3) . . . . ?
C15 C14 S4 O3 120.55(10) 5_556 . . 6 ?
C13 C14 S4 O3 -59.45(10) . . . 6 ?
C15 C14 S4 O3 -120.55(10) 5_556 . . . ?
C13 C14 S4 O3 59.45(10) . . . . ?
C15 C14 S4 O2 0 5_556 . . . ?
C13 C14 S4 O2 180 . . . . ?
