Oxygen-Tolerant H<sub>2</sub> Production by [FeFe]-H<sub>2</sub>ase Active Site Mimics Aided by Second Sphere Proton Shuttle.
Ahmed, Md Estak; Dey, Subal; Darensbourg, Marcetta Y.; Dey, Abhishek; Journal of the American Chemical Society 140 (2018) 12457–12468; doi:10.1021/jacs.8b05983

data_4132744
_publ_section_title
;
 Oxygen-Tolerant H<sub>2</sub> Production by [FeFe]-H<sub>2</sub>ase
 Active Site Mimics Aided by Second Sphere Proton Shuttle.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12457
_journal_page_last               12468
_journal_paper_doi               10.1021/jacs.8b05983
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C16 H13 Fe2 N O6 S2'
_chemical_formula_sum            'C16 H13 Fe2 N O6 S2'
_chemical_formula_weight         491.09
_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-2014/7
_cell_angle_alpha                66.080(2)
_cell_angle_beta                 82.174(3)
_cell_angle_gamma                78.089(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6300(10)
_cell_length_b                   11.4442(15)
_cell_length_c                   12.1777(16)
_cell_measurement_reflns_used    3591
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.645
_cell_measurement_theta_min      1.833
_cell_volume                     949.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.645
_diffrn_reflns_theta_min         1.833
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs Bruker'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0291P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3118
_reflns_number_total             3591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b05983_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4132744
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64979
_shelx_hkl_checksum              92231