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_1564613
_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            'C56 H46 Br4 Cl4 Fe2 N2 S2'
_chemical_formula_weight         1384.21
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2019-12-24 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
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_computing_publication_material  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M.'
_computing_structure_solution
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_min         2.768
_exptl_absorpt_coefficient_mu    3.823
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.103
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_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+1.7432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1037
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_reflns_number_gt                5843
_reflns_number_total             7326
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1564612--1564614.cif.'
_cod_database_code               1564613
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              72966