Reversible Binding of Nitric Oxide and Carbon-Carbon Bond Formation in a Meso-hydroxylated Heme
Sankar Prasad Rath; Richard Koerner; Marilyn M. Olmstead; Alan L. Balch; Journal of the American Chemical Society 125 (2003) 11798–11799; doi:10.1021/ja035032b

data_4114205
_publ_section_title
;
 Reversible Binding of Nitric Oxide and Carbon-Carbon Bond Formation in a
 Meso-hydroxylated Heme
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11798
_journal_page_last               11799
_journal_paper_doi               10.1021/ja035032b
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C87 H101 Fe2 N13 O4'
_chemical_formula_weight         1504.51
_chemical_name_common            '[Fe(OEPO)(NO)(pyridine)]~2~^.^pyridine'
_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                102.930(4)
_cell_angle_beta                 96.721(7)
_cell_angle_gamma                102.373(11)
_cell_formula_units_Z            1
_cell_length_a                   10.582(2)
_cell_length_b                   13.246(3)
_cell_length_c                   14.854(3)
_cell_measurement_reflns_used    854
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      2.6
_cell_volume                     1952.2(7)
_computing_cell_refinement       'SAINT 6.22 (Bruker, 2002)'
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.22 (Bruker, 2002)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.061
_diffrn_reflns_av_sigmaI/netI    0.108
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18285
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       plate
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0498P)^2^+0.3971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                5682
_reflns_number_total             9536
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja035032bsi20030306_065457.cif
_cod_data_source_block           sr18y
_cod_database_code               4114205