Non-Heme Diiron Model Complexes Can Mediate Direct NO Reduction: Mechanistic Insight into Flavodiiron NO Reductases.
Dong, Hai T.; White, Corey J.; Zhang, Bo; Krebs, Carsten; Lehnert, Nicolai; Journal of the American Chemical Society 140 (2018) 13429–13440; doi:10.1021/jacs.8b08567

data_4133129
_publ_section_title
;
 Non-Heme Diiron Model Complexes Can Mediate Direct NO Reduction:
 Mechanistic Insight into Flavodiiron NO Reductases.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13429
_journal_page_last               13440
_journal_paper_doi               10.1021/jacs.8b08567
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
;
 C39 H39 Fe2 N4 O7, C10 H10 Co, 2(C H2 Cl2) [+ solvent]
;
_chemical_formula_sum            'C51 H53 Cl4 Co Fe2 N4 O7'
_chemical_formula_weight         1146.40
_chemical_name_common            2-OAc
_chemical_name_systematic        '[Fe2((Py2PhO2)MP)(OAc)2](CoCp2)'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-18 deposited with the CCDC.
2018-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.640(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   18.4105(4)
_cell_measurement_reflns_used    17825
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      67.9360
_cell_measurement_theta_min      2.6630
_cell_volume                     10980.8(4)
_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 0.981
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            83840
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.915
_diffrn_reflns_theta_min         2.676
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    8.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44864
_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    1.387
_exptl_crystal_description       needle
_exptl_crystal_F_000             4720
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10012
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0967P)^2^+11.1081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8304
_reflns_number_total             10012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08567_si_002.cif
_cod_data_source_block           hd1152a_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4133129
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.274
_shelx_estimated_absorpt_t_max   0.669
_shelx_res_checksum              92900
_shelx_hkl_checksum              35827
_shelx_fab_checksum              8504