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#$Date: 2025-01-06 14:32:22 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717390.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_7717390
loop_
_publ_author_name
'Youssef, Khalil'
'Vacher, Antoine'
'Khrueawatthanawet, Thanaphon'
'Roisnel, Thierry'
'Barrière, Frédéric'
'Lorcy, Dominique'
_publ_section_title
;
 Electrostatic vs. 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         'C12 H6 O2 S4'
_chemical_formula_sum            'C12 H6 O2 S4'
_chemical_formula_weight         310.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.252(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9743(6)
_cell_length_b                   24.267(4)
_cell_length_c                   5.9919(9)
_cell_measurement_reflns_used    3961
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5113
_cell_measurement_theta_min      3.3577
_cell_measurement_wavelength     0.710730
_cell_volume                     577.88(16)
_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, 2021)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_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      -0.1163816
_diffrn_orient_matrix_UB_12      -0.0004859
_diffrn_orient_matrix_UB_13      0.1475536
_diffrn_orient_matrix_UB_21      0.0109672
_diffrn_orient_matrix_UB_22      -0.0411626
_diffrn_orient_matrix_UB_23      0.0016092
_diffrn_orient_matrix_UB_31      0.2227281
_diffrn_orient_matrix_UB_32      0.0017729
_diffrn_orient_matrix_UB_33      0.0778010
_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  0.0363
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5374
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         3.358
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+2.1951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                1282
_reflns_number_total             1338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt02514h2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 7717390--7717392.cif.'
_cod_original_cell_volume        577.88(15)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7717390
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
S1 S 0.3179(2) 0.54177(3) 0.70930(15) 0.0217(2) Uani 1 1 d . . . . .
S2 S 0.3064(2) 0.64887(3) 0.93593(14) 0.0183(2) Uani 1 1 d . . . . .
O1 O 0.0349(7) 0.55967(10) 1.1039(4) 0.0272(6) Uani 1 1 d . . . . .
C2 C 0.1868(9) 0.57846(13) 0.9481(6) 0.0193(7) Uani 1 1 d . . . . .
C3 C 0.4928(9) 0.59746(13) 0.5732(6) 0.0188(7) Uani 1 1 d . . . . .
H3 H 0.591391 0.592889 0.430271 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4887(8) 0.64732(13) 0.6707(5) 0.0156(6) Uani 1 1 d . . . . .
C5 C 0.6097(8) 0.69970(13) 0.5762(5) 0.0148(6) Uani 1 1 d . . . . .
C6 C 0.8036(9) 0.70018(13) 0.3836(6) 0.0178(7) Uani 1 1 d . . . . .
H6 H 0.871670 0.666491 0.316786 0.021 Uiso 1 1 calc R U . . .
C7 C 0.8969(13) 0.750000 0.2895(8) 0.0197(10) Uani 1 2 d S T P . .
H7 H 1.028049 0.750000 0.157343 0.024 Uiso 1 2 calc R U P . .
C8 C 0.5179(12) 0.750000 0.6725(8) 0.0162(9) Uani 1 2 d S T P . .
H8 H 0.390474 0.750001 0.806217 0.019 Uiso 1 2 calc R U 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 0.0000 0.0000 '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'
O O 0.0106 0.0060 '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
C3 S1 C2 96.24(16) . . ?
C4 S2 C2 97.39(16) . . ?
O1 C2 S1 126.0(3) . . ?
O1 C2 S2 122.1(3) . . ?
S1 C2 S2 111.86(19) . . ?
C4 C3 S1 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
S1 C3 H3 120.2 . . ?
C3 C4 C5 127.3(3) . . ?
C3 C4 S2 114.8(2) . . ?
C5 C4 S2 117.9(2) . . ?
C6 C5 C8 118.8(3) . . ?
C6 C5 C4 120.6(3) . . ?
C8 C5 C4 120.5(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C6 121.6(4) . 4_575 ?
C6 C7 H7 119.2 . . ?
C6 C7 H7 119.2 4_575 . ?
C5 C8 C5 121.5(4) 4_575 . ?
C5 C8 H8 119.3 4_575 . ?
C5 C8 H8 119.3 . . ?
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
S1 C3 1.726(3) . ?
S1 C2 1.766(4) . ?
S2 C4 1.750(3) . ?
S2 C2 1.775(3) . ?
O1 C2 1.204(4) . ?
C3 C4 1.344(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.473(4) . ?
C5 C6 1.391(5) . ?
C5 C8 1.399(4) . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
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
C3 S1 C2 O1 177.8(4) . . . . ?
C3 S1 C2 S2 -2.2(2) . . . . ?
C4 S2 C2 O1 -177.3(3) . . . . ?
C4 S2 C2 S1 2.8(2) . . . . ?
C2 S1 C3 C4 0.6(3) . . . . ?
S1 C3 C4 C5 -176.7(3) . . . . ?
S1 C3 C4 S2 1.3(4) . . . . ?
C2 S2 C4 C3 -2.4(3) . . . . ?
C2 S2 C4 C5 175.8(3) . . . . ?
C3 C4 C5 C6 -12.3(6) . . . . ?
S2 C4 C5 C6 169.8(3) . . . . ?
C3 C4 C5 C8 164.6(4) . . . . ?
S2 C4 C5 C8 -13.4(5) . . . . ?
C8 C5 C6 C7 -1.0(6) . . . . ?
C4 C5 C6 C7 175.9(4) . . . . ?
C5 C6 C7 C6 0.4(7) . . . 4_575 ?
C6 C5 C8 C5 1.6(7) . . . 4_575 ?
C4 C5 C8 C5 -175.3(3) . . . 4_575 ?
