Compensation of Hybridization Defects in Phosphorescent Complexes with Pnictogen-Based Ligands-A Structural, Photophysical, and Theoretical Case-Study with Predictive Character.
Gangadharappa, Sathish Chatnahalli; Maisuls, Iván; Schwab, Dominik A.; Kösters, Jutta; Doltsinis, Nikos L.; Strassert, Cristian A.; Journal of the American Chemical Society 142 (2020) 21353–21367; doi:10.1021/jacs.0c09467

data_4135401
_publ_section_title
;
 Compensation of Hybridization Defects in Phosphorescent Complexes with
 Pnictogen-Based Ligands-A Structural, Photophysical, and Theoretical
 Case-Study with Predictive Character.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              21353
_journal_page_last               21367
_journal_paper_doi               10.1021/jacs.0c09467
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C35.5 H36 Cl N7 Pt Sb'
_chemical_formula_weight         913.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.7090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.3367(14)
_cell_length_b                   15.1157(8)
_cell_length_c                   19.6084(10)
_cell_measurement_reflns_used    9313
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.69
_cell_volume                     7237.9(7)
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_collection       'APEX2 v2012.2-0'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Photon 100 CMOS-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52487
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.125
_diffrn_reflns_theta_min         2.485
_diffrn_source                   MoK\a
_exptl_absorpt_coefficient_mu    4.716
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.486
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         10625
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+78.3202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9635
_reflns_number_total             10625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Ve23_sadC2c_a_[tBu_Sb].cif
_cod_data_source_block           Ve23_sadC2c_a
_cod_depositor_comments
'Adding full bibliography for 4135398--4135402.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C35.50 H36 Cl N7 Pt Sb'
_cod_database_code               4135401
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.332
_shelx_estimated_absorpt_t_max   0.650
_shelx_res_checksum              86508
_shelx_hkl_checksum              45269