Assessment of the intramolecular magnetic interactions in the highly saddled iron(iii) porphyrin π-radical cations: the change from planar to saddle conformations.
Chen, Ching-Chin; Wu, Yi-Wen; Nakamura, Mikio; Cheng, Ru-Jen; Tseng, Tzu-Hsien; Chen, Peter P.-Y.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13820–13833; doi:10.1039/c9dt02714a

data_7700864
_publ_section_title
;
 Assessment of the intramolecular magnetic interactions in the highly
 saddled iron(iii) porphyrin \p-radical cations: the change from planar to
 saddle conformations.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13820
_journal_page_last               13833
_journal_paper_doi               10.1039/c9dt02714a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C52 H44 Cl7 Fe N4 Sb'
_chemical_formula_weight         1150.66
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_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2018-11-14 deposited with the CCDC.    2019-08-19 downloaded from the CCDC.
;
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_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.992
_exptl_absorpt_coefficient_mu    1.095
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_exptl_crystal_F_000             2320
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_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5780
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1101P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1244
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5540
_reflns_number_total             5780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02714a2.cif
_cod_data_source_block           feomtppclo4
_cod_depositor_comments
'Adding full bibliography for 7700863--7700864.cif.'
_cod_database_code               7700864
_shelx_shelxl_version_number     2014/7
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