Geometric deconstruction of core and electron activation of a π-system in a series of deformed porphyrins: mimics of heme.
Liu, Qiuhua; Zhang, Jinjin; Tang, Min; Yang, Yan; Zhang, Jian; Zhou, Zaichun; Organic & biomolecular chemistry 16 (2018) 7725–7736; doi:10.1039/c8ob01959b

data_7156459
_publ_section_title
;
 Geometric deconstruction of core and electron activation of a \p-system
 in a series of deformed porphyrins: mimics of heme.
;
_journal_issue                   41
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7725
_journal_page_last               7736
_journal_paper_doi               10.1039/c8ob01959b
_journal_volume                  16
_journal_year                    2018
_chemical_formula_moiety         'C71 H78 Cl3 N4 O4'
_chemical_formula_sum            'C71 H78 Cl3 N4 O4'
_chemical_formula_weight         1157.72
_chemical_name_systematic        oDL5tTtPP
_chemical_properties_physical    Photo-sensitive
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.439(4)
_cell_angle_beta                 104.380(4)
_cell_angle_gamma                95.483(4)
_cell_formula_units_Z            2
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_cell_length_b                   15.4579(8)
_cell_length_c                   16.7918(7)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.0390
_cell_measurement_theta_min      3.7630
_cell_volume                     3502.2(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       20
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_diffrn_reflns_number            22549
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.250
_diffrn_reflns_theta_max         67.250
_diffrn_reflns_theta_min         3.762
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1230
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform, methanol'
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.216
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_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         12487
_refine_ls_number_restraints     2297
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1484P)^2^+0.4787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8001
_reflns_number_total             12487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ob01959b2.cif
_cod_data_source_block           oDL5TtPP
_cod_depositor_comments
'Adding full bibliography for 7156452--7156463.cif.'
_cod_database_code               7156459
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.900
_shelx_res_checksum              27176