Scaffold-based [Fe]-hydrogenase model: H<sub>2</sub> activation initiates Fe(0)-hydride extrusion and non-biomimetic hydride transfer.
Kerns, Spencer A.; Seo, Junhyeok; Lynch, Vincent M.; Shearer, Jason; Goralski, Sean T.; Sullivan, Eileen R.; Rose, Michael J.; Chemical science 12 (2021) 12838–12846; doi:10.1039/d0sc03154b

data_1564612
_publ_section_title
;
 Scaffold-based [Fe]-hydrogenase model: H<sub>2</sub> activation initiates
 Fe(0)-hydride extrusion and non-biomimetic hydride transfer.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              12838
_journal_page_last               12846
_journal_paper_doi               10.1039/d0sc03154b
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C51 H37.5 As Br F0.5 Fe N O3 S'
_chemical_formula_weight         964.56
_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
_audit_update_record
;
2019-12-24 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                92.631(2)
_cell_angle_beta                 94.094(2)
_cell_angle_gamma                91.383(2)
_cell_formula_units_Z            2
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_cell_length_b                   11.0583(2)
_cell_length_c                   19.9278(3)
_cell_measurement_reflns_used    21960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.8790
_cell_measurement_theta_min      3.9350
_cell_volume                     2101.80(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.0526
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43166
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.377
_diffrn_reflns_theta_min         2.225
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.710
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            prisms
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       orange
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8599
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+1.6636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7954
_reflns_number_total             8599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03154b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1564612--1564614.cif.'
_cod_original_formula_sum        'C51 H37.50 As Br F0.50 Fe N O3 S'
_cod_database_code               1564612
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              33592