Reactions of meso-Hydroxyhemes with Carbon Monoxide and Reducing Agents in Search of the Elusive Species Responsible for the g= 2.006 Resonance of Carbon Monoxide-Treated Heme Oxygenase. Isolation of Diamagnetic Iron(II) Complexes of Octaethyl-meso-hydroxyporphyrin
Sankar Prasad Rath; Marilyn M. Olmstead; Alan L. Balch; Inorganic Chemistry 43 (2004) 6357–6365; doi:10.1021/ic049581+

data_4327430
_publ_section_title
;
 Reactions of meso-Hydroxyhemes with Carbon Monoxide and Reducing Agents
 in Search of the Elusive Species Responsible for the g= 2.006 Resonance
 of Carbon Monoxide-Treated Heme Oxygenase. Isolation of Diamagnetic
 Iron(II) Complexes of Octaethyl-meso-hydroxyporphyrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6357
_journal_page_last               6365
_journal_paper_doi               10.1021/ic049581+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C42 H53 Fe N7 O2'
_chemical_formula_weight         743.76
_chemical_name_common            '[Fe(OEPOH)(CO)(N2H4)].py'
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.066(3)
_cell_angle_beta                 76.444(3)
_cell_angle_gamma                86.994(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6806(15)
_cell_length_b                   13.4729(19)
_cell_length_c                   13.869(2)
_cell_measurement_reflns_used    3653
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.4
_cell_volume                     1898.2(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.35A (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20803
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.8426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.00
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.141
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0970P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2014
_reflns_number_gt                5290
_reflns_number_total             8631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0495812Bsi20040331_093237_2.cif
_cod_data_source_block           sr02
_cod_original_cell_volume        1898.1(5)
_cod_database_code               4327430