Half-lantern cyclometalated Pt(ii) and Pt(iii) complexes with bridging heterocyclic thiolate ligands: synthesis, structural characterization, and electrochemical and photophysical properties
Shahsavari, Hamid R.; Lalinde, Elena; Moreno, M. Teresa; Niazi, Maryam; Kazemi, Sayed Habib; Abedanzadeh, Sedigheh; Barazandeh, Mohammad; Halvagar, Mohammad Reza; New Journal of Chemistry 43 (2019) 7716–; doi:10.1039/C9NJ00969H

data_7058320
_publ_section_title
;
 Half-lantern cyclometalated Pt(ii) and Pt(iii) complexes with bridging
 heterocyclic thiolate ligands: synthesis, structural characterization,
 and electrochemical and photophysical properties
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7716
_journal_paper_doi               10.1039/C9NJ00969H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C36 H24 N4 Pt2 S4'
_chemical_formula_sum            'C36 H24 N4 Pt2 S4'
_chemical_formula_weight         1030.8
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1z3p92
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_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-04-03 deposited with the CCDC.    2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.280(3)
_cell_length_b                   12.690(3)
_cell_length_c                   21.636(4)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.49
_cell_volume                     3327.7(13)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP-3 for Windows version 2014.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
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_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_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       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26437
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.613
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    8.683
_exptl_absorpt_correction_T_max  0.3715
_exptl_absorpt_correction_T_min  0.1968
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_description       Block
_exptl_crystal_F_000             1951
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00043(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.622
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0154P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.044
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                3224
_reflns_number_total             5767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00969h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7058320--7058321.cif.'
_cod_database_code               7058320
_shelx_estimated_absorpt_t_min   0.174
_shelx_estimated_absorpt_t_max   0.376