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_1551406
_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 H4 F17 I4 N4 P, 2(C Cl2)'
_chemical_formula_sum            'C39 H4 Cl4 F17 I4 N4 P'
_chemical_formula_weight         1531.83
_chemical_name_common            'Gross95 (Zhenya)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 110.42(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.2430(13)
_cell_length_b                   7.806(5)
_cell_length_c                   17.503(3)
_cell_measurement_reflns_used    3932
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.710
_cell_measurement_theta_min      2.055
_cell_volume                     2207.8(15)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0770
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3932
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.710
_diffrn_reflns_theta_max         24.710
_diffrn_reflns_theta_min         2.055
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.532
_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    2.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.573
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0036(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.1059
_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^)+(0.0857P)^2^+30.3420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3128
_reflns_number_total             3932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01463b2.cif
_cod_data_source_block           Gross95
_cod_original_cell_volume        2207.9(15)
_cod_database_code               1551406
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.552
_shelx_estimated_absorpt_t_max   0.699
_shelx_res_checksum              35256