Phosphorus Corrole Complexes: From Property Tuning to Applications in Photocatalysis and Triplet-Triplet Annihilation Upconversion
Gross, Zeev; Zhao, Jianzhang; Mahammed, Atif; Chen, Kepeng; Vestfrid, Jenya; Chemical Science  (2019) –; doi:10.1039/C9SC01463B

data_1551407
_publ_section_title
;
 Phosphorus Corrole Complexes: From Property Tuning to Applications in
 Photocatalysis and Triplet-Triplet Annihilation Upconversion
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01463B
_journal_year                    2019
_chemical_formula_moiety         'C37 H13 F8 I4 N4 P, C H2 Cl2'
_chemical_formula_sum            'C38 H15 Cl2 F8 I4 N4 P'
_chemical_formula_weight         1289.01
_chemical_name_common            'Gross99 (Zhenya)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-03 deposited with the CCDC.    2019-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.96(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.925(2)
_cell_length_b                   13.1020(11)
_cell_length_c                   13.146(3)
_cell_measurement_reflns_used    6114
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.529
_cell_measurement_theta_min      1.876
_cell_volume                     3740.0(11)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6114
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.529
_diffrn_reflns_theta_max         24.529
_diffrn_reflns_theta_min         1.876
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.596
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+34.6741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5373
_reflns_number_total             6114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01463b2.cif
_cod_data_source_block           Gross99
_cod_database_code               1551407
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.358
_shelx_estimated_absorpt_t_max   0.672
_shelx_res_checksum              8678