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_4131827
_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         'C37 H39 N6 O5 Zn2, C F3 O3 S [+ solvent]'
_chemical_formula_sum            'C38 H39 F3 N6 O8 S Zn2'
_chemical_formula_weight         927.55
_space_group_crystal_system      triclinic
_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                80.333(2)
_cell_angle_beta                 76.467(2)
_cell_angle_gamma                84.106(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0025(3)
_cell_length_b                   12.9467(3)
_cell_length_c                   16.8634(3)
_cell_measurement_reflns_used    17240
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.8800
_cell_measurement_theta_min      2.7160
_cell_volume                     2088.44(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.961
_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  0.0443
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.961
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31369
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.605
_diffrn_reflns_theta_min         3.471
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    2.486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75874
_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            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+1.8721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7142
_reflns_number_total             7555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b11464_si_003.cif
_cod_data_source_block           cwoac_sq
_cod_database_code               4131827
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              77827
_shelx_hkl_checksum              88910
_shelx_fab_checksum              71674