Strongly phosphorescent platinum(ii) complexes supported by tetradentate benzazole-containing ligands
Bin Wang; Feng Liang; Hailiang Hu; Yuan Liu; Zhenhui Kang; Liang-Sheng Liao; Jian Fan; Journal of Materials Chemistry C 3 (2015) 8212–8218; doi:10.1039/C5TC01449B

data_7234390
_publ_section_title
;
 Strongly phosphorescent platinum(ii) complexes supported by tetradentate
 benzazole-containing ligands
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8212
_journal_page_last               8218
_journal_paper_doi               10.1039/C5TC01449B
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C36 H39 N3 O Pt'
_chemical_formula_sum            'C36 H39 N3 O Pt'
_chemical_formula_weight         724.79
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.743(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9855(8)
_cell_length_b                   14.6481(17)
_cell_length_c                   29.888(3)
_cell_measurement_reflns_used    2836
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      2.93
_cell_volume                     3047.8(6)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15830
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    4.637
_exptl_absorpt_correction_T_max  0.6542
_exptl_absorpt_correction_T_min  0.3902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.414
_refine_diff_density_min         -2.322
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5354
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                3677
_reflns_number_total             5354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-8212.cif
_cod_data_source_block           Pt3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234390