The Effects of Axial Ligands on Electron Distribution and Spin States in Iron Complexes of Octaethyloxophlorin, Intermediates in Heme Degradation
Sankar Prasad Rath; Marilyn M. Olmstead; Alan L. Balch; Journal of the American Chemical Society 126 (2004) 6379–6386; doi:10.1021/ja0316014

data_4112572
_publ_section_title
;
 The Effects of Axial Ligands on Electron Distribution and Spin States in
 Iron Complexes of Octaethyloxophlorin, Intermediates in Heme Degradation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6379
_journal_page_last               6386
_journal_paper_doi               10.1021/ja0316014
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C44 H53 Fe N8 O'
_chemical_formula_weight         765.79
_chemical_name_common            'Fe(OEPO)(1-Me Imidazole)2'
_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
_cell_angle_alpha                98.262(8)
_cell_angle_beta                 90.685(8)
_cell_angle_gamma                115.702(7)
_cell_formula_units_Z            1
_cell_length_a                   9.6554(9)
_cell_length_b                   10.6473(10)
_cell_length_c                   10.7277(12)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      5.06
_cell_volume                     980.00(18)
_computing_cell_refinement       'Siemens P3-PC'
_computing_data_collection       'Siemens P3-PC'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_source         'Cu rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2583
_diffrn_reflns_theta_full        55.99
_diffrn_reflns_theta_max         55.99
_diffrn_reflns_theta_min         4.18
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.437
_exptl_absorpt_correction_T_max  0.7706
_exptl_absorpt_correction_T_min  0.4254
_exptl_absorpt_process_details
;XABS2, Parkin, S., Moezzi, B. and Hope, H. J. Appl. Crystallogr. 28 (1995)
53-56.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       Plate
_exptl_crystal_F_000             407
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          1.047
_refine_ls_shift/su_mean         0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+0.2545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                2122
_reflns_number_total             2555
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja0316014si20031208_065841.cif
_cod_data_source_block           sr22
_cod_original_cell_volume        980.00(17)
_cod_database_code               4112572