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_7058321
_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         'C30 H22 Cl2 N6 Pt2 S2, C H Cl3'
_chemical_formula_sum            'C31 H23 Cl5 N6 Pt2 S2'
_chemical_formula_weight         1110.9
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1z3pb3
_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             2019-04-04T00:07:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-04-10 deposited with the CCDC.    2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.24(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.492(2)
_cell_length_b                   24.782(5)
_cell_length_c                   13.530(3)
_cell_measurement_reflns_used    18020
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      1.52
_cell_volume                     3472.3(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)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.994
_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  0.1647
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12744
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         1.643
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    8.587
_exptl_absorpt_correction_T_max  0.2173
_exptl_absorpt_correction_T_min  0.0992
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2095
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.604
_refine_diff_density_min         -3.552
_refine_diff_density_rms         0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0776P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                4376
_reflns_number_total             5892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00969h2.cif
_cod_data_source_block           2C
_cod_depositor_comments
'Adding full bibliography for 7058320--7058321.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7058321