The Functional Model Complex [Fe2(BPMP)(OPr)(NO)2](BPh4)2 Provides Insight into the Mechanism of Flavodiiron NO Reductases
Sheng Zheng; Timothy C. Berto; Eric W. Dahl; Melissa B. Hoffman; Amy L. Speelman; Nicolai Lehnert; Journal of the American Chemical Society 135 (2013) 4902–4905; doi:10.1021/ja309782m

data_4119524
_publ_section_title
;
 The Functional Model Complex [Fe2(BPMP)(OPr)(NO)2](BPh4)2 Provides
 Insight into the Mechanism of Flavodiiron NO Reductases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4902
_journal_page_last               4905
_journal_paper_doi               10.1021/ja309782m
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C36 H38 Fe2 N8 O5, 2(C24 H20 B)'
_chemical_formula_sum            'C84 H78 B2 Fe2 N8 O5'
_chemical_formula_weight         1412.86
_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                102.498(7)
_cell_angle_beta                 105.290(7)
_cell_angle_gamma                98.781(7)
_cell_formula_units_Z            2
_cell_length_a                   12.8677(2)
_cell_length_b                   14.6930(3)
_cell_length_c                   20.5146(14)
_cell_measurement_reflns_used    50423
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      2.30
_cell_volume                     3560.9(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            75552
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    3.740
_exptl_absorpt_correction_T_max  0.7061
_exptl_absorpt_correction_T_min  0.5860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.834
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         12773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0746P)^2^+3.5494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                11368
_reflns_number_total             12773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja309782m_si_002.cif
_cod_data_source_block           fenob
_cod_database_code               4119524