Stable Platinum(IV) Corroles: Synthesis, Molecular Structure, and Room-Temperature Near-IR Phosphorescence.
Alemayehu, Abraham B.; McCormick, Laura J.; Gagnon, Kevin J.; Borisov, Sergey M.; Ghosh, Abhik; ACS omega 3 (2018) 9360–9368; doi:10.1021/acsomega.8b01149

data_4515932
_publ_section_title
;
 Stable Platinum(IV) Corroles: Synthesis, Molecular Structure, and
 Room-Temperature Near-IR Phosphorescence.
;
_journal_issue                   8
_journal_name_full               'ACS omega'
_journal_page_first              9360
_journal_page_last               9368
_journal_paper_doi               10.1021/acsomega.8b01149
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C49 H32 N6 Pt'
_chemical_formula_weight         899.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                109.102(3)
_cell_angle_beta                 95.415(3)
_cell_angle_gamma                90.850(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4792(15)
_cell_length_b                   12.0922(19)
_cell_length_c                   16.675(3)
_cell_measurement_reflns_used    9564
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.71
_cell_measurement_theta_min      2.46
_cell_volume                     1795.9(5)
_computing_cell_refinement       'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7293
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            47230
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         31.857
_diffrn_reflns_theta_min         2.217
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    4.199
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS-2012/1 - Bruker AXS, Madison WI'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.436
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         11271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+3.0660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8809
_reflns_number_total             11271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01149_si_002.cif
_cod_data_source_block           PtTPC1
_cod_database_code               4515932
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.818
_shelx_res_checksum              4003
_shelx_hkl_checksum              33008