Intramolecular electron transfer reactions in meso-(4-nitrophenyl)-substituted subporphyrins.
Copley, Graeme; Oh, Juwon; Yoshida, Kota; Shimizu, Daiki; Kim, Dongho; Osuka, Atsuhiro; Chemical communications (Cambridge, England) 52 (2016) 1424–1427; doi:10.1039/c5cc09005a

data_7118464
_publ_section_title
;
 Intramolecular electron transfer reactions in
 meso-(4-nitrophenyl)-substituted subporphyrins.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1424
_journal_page_last               1427
_journal_paper_doi               10.1039/c5cc09005a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         '2(C36 H27 B N4 O3), 3(C6H6)'
_chemical_formula_sum            'C90 H72 B2 N8 O6'
_chemical_formula_weight         1383.18
_chemical_name_common            'para nitro phenyl subp'
_chemical_name_systematic        tict1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-03 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                87.755(16)
_cell_angle_beta                 69.970(12)
_cell_angle_gamma                89.95(2)
_cell_formula_units_Z            2
_cell_length_a                   14.124(3)
_cell_length_b                   15.235(4)
_cell_length_c                   17.465(3)
_cell_measurement_reflns_used    2383
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      25.2
_cell_volume                     3527.8(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_laue_measured_fraction_full 0.970
_diffrn_reflns_laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45334
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.103
_diffrn_reflns_theta_min         6.667
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       prism
_exptl_crystal_F_000             1452.0
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.994
_exptl_transmission_factor_min   0.965
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         12443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.1084
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2670
_refine_ls_wR_factor_ref         0.2952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7919
_reflns_number_total             12443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc09005a2.cif
_cod_data_source_block           50910gc
_cod_database_code               7118464
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              82136
_shelx_hkl_checksum              46912