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_1554697
_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         'C63 H58 N6 O14, 0.5(C H4 O) + [solvent]'
_chemical_formula_sum            'C63.5 H60 N6 O14.5'
_chemical_formula_weight         1139.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 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
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    90(2)
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_cell_volume                     6435(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -44
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_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_point_group_measured_fraction_full 0.672
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
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_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.084
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       plate
_exptl_crystal_F_000             2396
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/ methanole'
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.072
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+1.4757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1703
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_reflns_Friedel_fraction_max     0.338
_reflns_number_gt                5888
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qo00024k2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        6435(3)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C63.50 H60 N6 O14.50'
_cod_database_code               1554697
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              23576
_shelx_hkl_checksum              97140
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