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_7156460
_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         'C69 H74 Cl6 N4 O5'
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_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'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
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_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_point_group_measured_fraction_full 0.991
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_diffrn_reflns_theta_max         67.248
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_diffrn_source                   'Enhance (Cu) X-ray Source'
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_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1316
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform, methanol'
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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^)+(0.1950P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2930
_refine_ls_wR_factor_ref         0.3350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7698
_reflns_number_total             11266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ob01959b2.cif
_cod_data_source_block           oDL3TtPP
_cod_depositor_comments
'Adding full bibliography for 7156452--7156463.cif.'
_cod_database_code               7156460
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.802
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_shelx_res_checksum              68869