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_4135400
_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            'C29 H18 F6 N7 P Pt'
_chemical_formula_weight         804.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.7530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3133(3)
_cell_length_b                   7.80250(10)
_cell_length_c                   21.8762(4)
_cell_measurement_reflns_used    55252
_cell_measurement_temperature    456(2)
_cell_measurement_theta_max      32.74
_cell_measurement_theta_min      2.56
_cell_volume                     2725.22(8)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      456(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  Pilatus100K
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.420
_diffrn_reflns_theta_min         2.551
_diffrn_source                   'Mo Genix 3D VHF'
_exptl_absorpt_coefficient_mu    5.284
_exptl_absorpt_correction_T_max  0.8581
_exptl_absorpt_correction_T_min  0.1757
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_meas      1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
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_refine_diff_density_min         -1.284
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         9672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7810
_reflns_number_total             9672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Sg39_p21n_a_[CF3_P].cif
_cod_data_source_block           Sg39_p21n_a
_cod_depositor_comments
'Adding full bibliography for 4135398--4135402.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4135400
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.267
_shelx_estimated_absorpt_t_max   0.816
_shelx_res_checksum              76693
_shelx_hkl_checksum              66969