Low-Spin Ferriheme Models of the Cytochromes: Correlation of Molecular Structure with EPR Spectral Type
Liliya A. Yatsunyk; Michael D. Carducci; F. Ann Walker; Journal of the American Chemical Society 125 (2003) 15986–16005; doi:10.1021/ja036398r

data_4114508
_publ_contact_author_address
;
     University of Arizona
     Department of Chemistry
     1306 E. University
     Tucson, AZ 85721-0041
     USA
;
_publ_contact_author_email       liliya@u.arizona.edu
_publ_contact_author_fax         520-626-9300
_publ_contact_author_name        'Liliya Yatsunyk'
_publ_contact_author_phone       520-621-9697
_publ_section_title
;
 Low-Spin Ferriheme Models of the Cytochromes: Correlation of Molecular
 Structure with EPR Spectral Type
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15986
_journal_page_last               16005
_journal_paper_doi               10.1021/ja036398r
_journal_volume                  125
_journal_year                    2003
_chemical_formula_analytical     'Fe N8 C68 H72'
_chemical_formula_iupac          '[Fe N8 C68 H72]Cl*2(C H Cl3)*1(C6 H12) '
_chemical_formula_moiety         'Fe N8 C68 H72 +, C2 H2 Cl6, C6 H12, Cl -'
_chemical_formula_structural
;
[Fe (N4 C60 H60) (C4 H6 N2)2 2(C H Cl3) 1(C6 H12) Cl- 
;
_chemical_formula_sum            'C76 H86 Cl7 Fe N8'
_chemical_formula_weight         1415.53
_chemical_name_systematic
; 
 bis{1-methylimidazole}octaethyltetraphenylporphinato 
Iron(III) chloride   
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.936(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8602(15)
_cell_length_b                   22.101(3)
_cell_length_c                   13.7910(16)
_cell_measurement_reflns_used    4192
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.41
_cell_volume                     3729.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46562
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 1818
_diffrn_standards_number         103
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.9066
_exptl_absorpt_correction_T_min  0.7918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             1486
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.032(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         17070
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0839P)^2^+0.5345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                13710
_reflns_number_total             17070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036398rsi20030606_112050.cif
_cod_data_source_block           ly40s
_cod_original_sg_symbol_Hall     P2(1)
_cod_database_code               4114508