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_4106982
_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         'C15 H16 Cl Fe N4 O3, C H4 O'
_chemical_formula_sum            'C16 H20 Cl Fe N4 O4'
_chemical_formula_weight         423.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 116.838(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.493(2)
_cell_length_b                   6.9716(9)
_cell_length_c                   17.778(2)
_cell_measurement_reflns_used    9347
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      36.32
_cell_measurement_theta_min      2.80
_cell_volume                     1824.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART-APEX'
_computing_data_reduction        'Bruker SAINT'
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            108861
_diffrn_reflns_theta_full        36.36
_diffrn_reflns_theta_max         36.36
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.8977
_exptl_absorpt_correction_T_min  0.7529
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         8840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0461P)^2^+0.5017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                7927
_reflns_number_total             8840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111693f_si_002.cif
_cod_data_source_block           tba
_cod_database_code               4106982