Electrostatic <i>vs.</i> electronic interactions within oxidized multinuclear Pt(bipyridine)(dithiolene) complexes.
Youssef, Khalil; Vacher, Antoine; Khrueawatthanawet, Thanaphon; Roisnel, Thierry; Barrière, Frédéric; Lorcy, Dominique; Dalton transactions (Cambridge, England : 2003) 53 (2024) 19388–19402; doi:10.1039/d4dt02514h

data_7717392
_publ_section_title
;
 Electrostatic <i>vs.</i> electronic interactions within oxidized
 multinuclear Pt(bipyridine)(dithiolene) complexes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19388
_journal_page_last               19402
_journal_paper_doi               10.1039/d4dt02514h
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H30 N2 Pt S2'
_chemical_formula_sum            'C26 H30 N2 Pt S2'
_chemical_formula_weight         629.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                92.581(3)
_cell_angle_beta                 90.574(3)
_cell_angle_gamma                116.854(4)
_cell_formula_units_Z            4
_cell_length_a                   11.8012(12)
_cell_length_b                   12.4958(11)
_cell_length_c                   18.4065(19)
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5011
_cell_measurement_theta_min      2.2467
_cell_measurement_wavelength     0.710730
_cell_volume                     2417.8(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0665529
_diffrn_orient_matrix_UB_12      -0.0058070
_diffrn_orient_matrix_UB_13      0.0350392
_diffrn_orient_matrix_UB_21      -0.0493014
_diffrn_orient_matrix_UB_22      0.0136911
_diffrn_orient_matrix_UB_23      -0.0399751
_diffrn_orient_matrix_UB_31      -0.0467937
_diffrn_orient_matrix_UB_32      -0.0885273
_diffrn_orient_matrix_UB_33      -0.0116219
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26580
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         1.935
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    5.993
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.531
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         11002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+3.6523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                9759
_reflns_number_total             11002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt02514h2.cif
_cod_data_source_block           complexPtP
_cod_depositor_comments
'Adding full bibliography for 7717390--7717392.cif.'
_cod_original_cell_volume        2417.7(4)
_cod_database_code               7717392
_shelx_res_checksum              8332
_shelx_hkl_checksum              1058