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_4106983
_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_sum            'C270 H288 Cl10 Fe18 N72 O94'
_chemical_formula_weight         7405.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.0612(3)
_cell_length_b                   20.0612(3)
_cell_length_c                   81.585(6)
_cell_measurement_reflns_used    96718
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      2.6
_cell_volume                     28435(2)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_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      85(2)
_diffrn_detector_area_resol_mean 22.2222
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       94
_diffrn_reflns_limit_l_min       -98
_diffrn_reflns_number            164807
_diffrn_reflns_theta_full        68.26
_diffrn_reflns_theta_max         68.26
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    6.667
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       plate
_exptl_crystal_F_000             11406
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         11543
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0730
_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^)+(0.1451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2205
_reflns_number_gt                7948
_reflns_number_total             11543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111693f_si_003.cif
_cod_data_source_block           tbe
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4106983