The Semireduced Mechanism for Nitric Oxide Reduction by Non-Heme Diiron Complexes: Modeling Flavodiiron Nitric Oxide Reductases.
White, Corey J.; Speelman, Amy L.; Kupper, Claudia; Demeshko, Serhiy; Meyer, Franc; Shanahan, James P.; Alp, E. Ercan; Hu, Michael; Zhao, Jiyong; Lehnert, Nicolai; Journal of the American Chemical Society 140 (2018) 2562–2574; doi:10.1021/jacs.7b11464

data_4131828
_publ_section_title
;
 The Semireduced Mechanism for Nitric Oxide Reduction by Non-Heme Diiron
 Complexes: Modeling Flavodiiron Nitric Oxide Reductases.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2562
_journal_page_last               2574
_journal_paper_doi               10.1021/jacs.7b11464
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
; 
  C39 H43 Fe2 N6 O5, C F3 O3 S, C4 H8 O [+ solvent] 
;
_chemical_formula_sum            'C44 H51 F3 Fe2 N6 O9 S'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                97.0851(15)
_cell_angle_beta                 97.0567(15)
_cell_angle_gamma                95.8092(16)
_cell_formula_units_Z            2
_cell_length_a                   9.95848(20)
_cell_length_b                   13.0629(2)
_cell_length_c                   18.7207(3)
_cell_measurement_reflns_used    16330
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.6030
_cell_measurement_theta_min      2.3920
_cell_volume                     2381.61(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36133
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.345
_diffrn_reflns_theta_min         2.401
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    5.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         8598
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+1.0706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8072
_reflns_number_total             8598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b11464_si_002.cif
_cod_data_source_block           cw39_sq
_cod_original_cell_volume        2381.61(8)
_cod_database_code               4131828
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              98703
_shelx_hkl_checksum              9662
_shelx_fab_checksum              4270