Reactions of 2-aza-21-carbaporphyrin with aniline derivatives
Ren, Demin; Liu, Bin; Li, Xiaofang; Koniarz, Sebastian; Pawlicki, Miłosz; Chmielewski, Piotr J.; Organic Chemistry Frontiers 6 (2019) 908–; doi:10.1039/C9QO00024K

data_1554698
_publ_section_title
;
 Reactions of 2-aza-21-carbaporphyrin with aniline derivatives
;
_journal_issue                   7
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              908
_journal_paper_doi               10.1039/C9QO00024K
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C65 H56 N6 O6, 2(C7 H8)'
_chemical_formula_sum            'C79 H72 N6 O6'
_chemical_formula_weight         1201.42
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-12-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.325(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.740(2)
_cell_length_b                   12.9479(8)
_cell_length_c                   14.8229(8)
_cell_measurement_reflns_used    3868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.2135
_cell_measurement_theta_min      2.6601
_cell_volume                     6370.7(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1371
_diffrn_reflns_av_unetI/netI     0.1405
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41715
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        62.500
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_min         2.662
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       needle
_exptl_crystal_F_000             2544
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/ toluene'
_exptl_crystal_size_max          0.701
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         10157
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0743P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4894
_reflns_number_total             10157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qo00024k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1554698
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              41194
_shelx_hkl_checksum              72989