Highly phosphorescent cyclometalated platinum(ii) complexes based on 2-phenylbenzimidazole-containing ligands
Li, Jing; Liang, Feng; Zhao, Yue; Liu, Xiang-Yang; Fan, Jian; Liao, Liang-Sheng; Journal of Materials Chemistry C 5 (2017) 6202–; doi:10.1039/C7TC01369H

data_7236774
_publ_section_title
;
 Highly phosphorescent cyclometalated platinum(ii) complexes based on
 2-phenylbenzimidazole-containing ligands
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6202
_journal_paper_doi               10.1039/C7TC01369H
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C42 H34 N4 O Pt'
_chemical_formula_weight         805.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-08 deposited with the CCDC.
2017-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   27.082(3)
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_cell_length_c                   29.236(3)
_cell_measurement_reflns_used    7102
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.37
_cell_volume                     14265(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            73389
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         1.526
_exptl_absorpt_coefficient_mu    3.972
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             6400
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         12561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+21.8165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8269
_reflns_number_total             12561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc01369h2.cif
_cod_data_source_block           1_sq
_cod_database_code               7236774
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.414
_shelx_estimated_absorpt_t_max   0.475
_shelx_res_checksum              60908
_shelx_hkl_checksum              17827
_shelx_fab_checksum              39871