Phosphorescent 2-phenylbenzothiazole Pt<sup>IV</sup> bis-cyclometalated complexes with phenanthroline-based ligands.
Corral-Zorzano, Andrea; Gómez de Segura, David; Lalinde, Elena; Moreno, M. Teresa; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00801k

data_7712872
_publ_section_title
;
 Phosphorescent 2-phenylbenzothiazole Pt<sup>IV</sup> bis-cyclometalated
 complexes with phenanthroline-based ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00801k
_journal_year                    2023
_chemical_formula_moiety         'C26 H16 Cl2 N2 Pt S2'
_chemical_formula_sum            'C26 H16 Cl2 N2 Pt S2'
_chemical_formula_weight         686.52
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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             2022-05-18T13:23:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-03-15 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.5836(6)
_cell_length_b                   14.5133(7)
_cell_length_c                   24.9740(11)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.29
_cell_measurement_wavelength     0.71076
_cell_volume                     4561.0(4)
_computing_cell_refinement       'SAINT V8.40A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      -0.036063
_diffrn_orient_matrix_UB_12      -0.048262
_diffrn_orient_matrix_UB_13      0.022057
_diffrn_orient_matrix_UB_21      -0.058035
_diffrn_orient_matrix_UB_22      0.04455
_diffrn_orient_matrix_UB_23      0.008831
_diffrn_orient_matrix_UB_31      -0.040579
_diffrn_orient_matrix_UB_32      -0.020822
_diffrn_orient_matrix_UB_33      -0.032231
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0065
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            257759
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.693
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.589
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.053
_refine_diff_density_max         2.048
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.015
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+10.3378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0349
_reflns_Friedel_coverage         0
_reflns_number_gt                4529
_reflns_number_total             4655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00801k2.cif
_cod_data_source_block           2
_cod_database_code               7712872
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.721