Mixed valence trimers in cation radical salts of TMTTF with the planar bis(6-sulfo-8-quinolato) platinum complex [Pt(qS)2]2−
Frąckowiak, Arkadiusz; Barszcz, Bolesław; Olejniczak, Iwona; Tomasik, Mikołaj; Jarzyniak, Natalia; Świetlik, Roman; Auban-Senzier, Pascale; Fourmigué, Marc; Jeannin, Olivier; Camerel, Franck; New Journal of Chemistry 44 (2020) 15538–15548; doi:10.1039/D0NJ03584J

data_7059900
_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&#x2212;
;
_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            'C21 H20 Cl3 N O4 Pt0.5 S5'
_chemical_formula_weight         714.57
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2020-04-15T21:40:06-00:00
_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                90.2050(10)
_cell_angle_beta                 113.0050(10)
_cell_angle_gamma                109.1680(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8814(4)
_cell_length_b                   12.1332(4)
_cell_length_c                   12.3986(5)
_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                     1277.47(9)
_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 0.988
_diffrn_measured_fraction_theta_max 0.983
_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  0.0397
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19611
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.559
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.522
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.810
_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    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.0798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0577
_reflns_Friedel_coverage         0
_reflns_number_gt                5510
_reflns_number_total             5787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03584j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7059900--7059901.cif.'
_cod_original_formula_sum        'C21 H20 Cl3 N O4 Pt0.50 S5'
_cod_database_code               7059900
_shelx_res_checksum              79932