Fractional transfer of a free unpaired electron to overcome energy barriers in the formation of Fe(4+) from Fe(3+) during the core contraction of macrocycles: implication for heme distortion.
Liu, Qiuhua; Zhou, Xiaochun; Liu, Haomin; Zhang, Xi; Zhou, Zaichun; Organic & biomolecular chemistry 13 (2015) 2939–2946; doi:10.1039/c4ob02429j

data_7154284
_publ_section_title
;
 Fractional transfer of a free unpaired electron to overcome energy
 barriers in the formation of Fe(4+) from Fe(3+) during the core
 contraction of macrocycles: implication for heme distortion.
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2939
_journal_page_last               2946
_journal_paper_doi               10.1039/c4ob02429j
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C59 H54 Cl Fe N6 O6'
_chemical_formula_sum            'C59 H54 Cl Fe N6 O6'
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_chemical_name_systematic
;
?
;
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-03-20 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                62.671(12)
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_computing_data_collection
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
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_computing_molecular_graphics    'CrystalStructure 4.0'
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_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 11.11
_diffrn_measured_fraction_theta_full 0.979
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_diffrn_measurement_device_type  'Rigaku Saturn944 CCD'
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_diffrn_radiation_type           CuK\a
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
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;
;
_refine_diff_density_max         0.726
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0864
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2225
_reflns_number_gt                9208
_reflns_number_total             12139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob02429j2.cif
_cod_data_source_block           L7TtPPFe
_cod_depositor_comments
'Adding full bibliography for 7154280--7154285.cif.'
_cod_original_cell_volume        3194.3(6)
_cod_database_code               7154284