Formation of a Highly Oxidized Iron Biliverdin Complex upon Treatment of a Five-Coordinate Verdoheme with Dioxygen
Khoi T. Nguyen; Sankar Prasad Rath; Lechosław Latos-Grażyński; Marilyn M. Olmstead; Alan L. Balch; Journal of the American Chemical Society 126 (2004) 6210–6211; doi:10.1021/ja049222d

data_4112592
_publ_section_title
;
 Formation of a Highly Oxidized Iron Biliverdin Complex upon Treatment of
 a Five-Coordinate Verdoheme with Dioxygen
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6210
_journal_page_last               6211
_journal_paper_doi               10.1021/ja049222d
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C36 H44 Cl4 Fe N4 O2'
_chemical_formula_weight         762.40
_chemical_name_common            Fe(OEB)Cl.CHCl3
_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                86.764(4)
_cell_angle_beta                 76.115(4)
_cell_angle_gamma                69.759(4)
_cell_formula_units_Z            2
_cell_length_a                   10.201(2)
_cell_length_b                   14.015(3)
_cell_length_c                   14.074(3)
_cell_measurement_reflns_used    955
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     1831.9(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SMART 6.36A (Bruker, 2002)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(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  0.07
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19566
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.9431
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'reddish black'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       needle
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7177
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0760P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                5213
_reflns_number_total             7177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049222dsi20040220_023639.cif
_cod_data_source_block           sr45
_cod_database_code               4112592