Structural and Electronic Characterization of Non-Heme Fe(II)-Nitrosyls as Biomimetic Models of the FeB Center of Bacterial Nitric Oxide Reductase
Timothy C. Berto; Melissa B. Hoffman; Yuki Murata; Kira B. Landenberger; E. Ercan Alp; Jiyong Zhao; Nicolai Lehnert; Journal of the American Chemical Society 133 (2011) 16714–16717; doi:10.1021/ja111693f

data_4106984
_publ_section_title
;
 Structural and Electronic Characterization of Non-Heme Fe(II)-Nitrosyls
 as Biomimetic Models of the FeB Center of Bacterial Nitric Oxide
 Reductase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16714
_journal_page_last               16717
_journal_paper_doi               10.1021/ja111693f
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C90 H96 Fe6 N24 O18, 6(C F3 O3 S), H2 O'
_chemical_formula_sum            'C96 H98 F18 Fe6 N24 O37 S6'
_chemical_formula_weight         3049.44
_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                104.135(7)
_cell_angle_beta                 92.301(6)
_cell_angle_gamma                102.284(7)
_cell_formula_units_Z            1
_cell_length_a                   13.3105(6)
_cell_length_b                   14.7822(6)
_cell_length_c                   16.8328(12)
_cell_measurement_reflns_used    16647
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      61.2
_cell_measurement_theta_min      6.5
_cell_volume                     3123.3(3)
_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 2.0 r4
;
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 2.0 r4
;
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 2.0 r4
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      95(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type
;
Rigaku CrystalClear-SM Expert 2.0 r4
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31148
_diffrn_reflns_theta_full        70.29
_diffrn_reflns_theta_max         70.29
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    7.392
_exptl_absorpt_correction_T_max  0.5252
_exptl_absorpt_correction_T_min  0.3842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         10880
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.1070
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1031P)^2^+21.2160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2475
_refine_ls_wR_factor_ref         0.2819
_reflns_number_gt                7059
_reflns_number_total             10880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111693f_si_004.cif
_cod_data_source_block           temp
_cod_database_code               4106984