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_4327429
_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            'C56 H62.67 Fe N8 O1.33'
_chemical_formula_weight         925.02
_chemical_name_common            '[Fe(OEPOH)(py)2].2py.0.33H2O'
_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                106.478(2)
_cell_angle_beta                 99.010(2)
_cell_angle_gamma                110.242(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2142(16)
_cell_length_b                   15.1619(18)
_cell_length_c                   15.3635(19)
_cell_measurement_reflns_used    880
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      21.7
_cell_measurement_theta_min      2.7
_cell_volume                     2656.1(6)
_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, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.056
_diffrn_reflns_av_sigmaI/netI    0.1494
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28826
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       plate
_exptl_crystal_F_000             983
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0774
_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^)+(0.1270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2347
_reflns_number_gt                4908
_reflns_number_total             9710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0495812Bsi20040331_093237_1.cif
_cod_data_source_block           sr09
_cod_database_code               4327429