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_7154283
_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         'C57 H50 Cl Fe N6 O6'
_chemical_formula_sum            'C57 H50 Cl Fe N6 O6'
_chemical_formula_weight         1006.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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                91.302(13)
_cell_angle_beta                 93.701(8)
_cell_angle_gamma                90.604(6)
_cell_formula_units_Z            4
_cell_length_a                   15.9230(14)
_cell_length_b                   16.7380(15)
_cell_length_c                   22.371(2)
_cell_measurement_reflns_used    6562
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      72.60
_cell_measurement_theta_min      27.40
_cell_volume                     5947.9(9)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 11.11
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn944 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80885
_diffrn_reflns_theta_full        67.75
_diffrn_reflns_theta_max         67.75
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.00107(12)
_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   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1323
_refine_ls_number_reflns         21039
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0919
_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^)+(0.1879P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2547
_refine_ls_wR_factor_ref         0.2699
_reflns_number_gt                15261
_reflns_number_total             21039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob02429j2.cif
_cod_data_source_block           L5TtPPFe
_cod_depositor_comments
'Adding full bibliography for 7154280--7154285.cif.'
_cod_database_code               7154283