Tuning the Phosphorescence and Solid State Luminescence of Triarylborane-Functionalized Acetylacetonato Platinum Complexes.
Rajendra Kumar, George; Thilagar, Pakkirisamy; Inorganic chemistry 55 (2016) 12220–12229; doi:10.1021/acs.inorgchem.6b01827

data_4348923
_publ_section_title
;
 Tuning the Phosphorescence and Solid State Luminescence of
 Triarylborane-Functionalized Acetylacetonato Platinum Complexes.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12220
_journal_page_last               12229
_journal_paper_doi               10.1021/acs.inorgchem.6b01827
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C42 H46 B N O2 Pt S'
_chemical_formula_sum            'C42 H46 B N O2 Pt S'
_chemical_formula_weight         834.76
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.977(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.901(5)
_cell_length_b                   22.056(9)
_cell_length_c                   15.274(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3718(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  bruker
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34692
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    3.866
_exptl_absorpt_correction_T_max  0.067
_exptl_absorpt_correction_T_min  0.025
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.7
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.253
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.497(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         8282
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.12
_refine_ls_shift/su_mean         0.082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+2.0159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                6495
_reflns_number_total             8282
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b01827_si_004.cif
_cod_data_source_block           gr6_0m
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4348923