Electrocatalytic Proton Reduction by a Model for [NiFeSe] Hydrogenases
Gezer, Gamze; Durán Jiménez, Dinesh; Siegler, Maxime A.; Bouwman, Elisabeth; Dalton Trans.  (2017) –; doi:10.1039/C7DT00972K

data_7043124
_publ_section_title
;
 Electrocatalytic Proton Reduction by a Model for [NiFeSe] Hydrogenases
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00972K
_journal_year                    2017
_chemical_formula_moiety         'C17 H27 Fe Ni O S2 Se2, F6 P'
_chemical_formula_sum            'C17 H27 F6 Fe Ni O P S2 Se2'
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_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-R 3'
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2017-03-14 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       needle
_exptl_crystal_F_000             6480
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+67.0697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                4525
_reflns_number_total             5401
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           xs0781a
_cod_original_cell_volume        12387.3(6)
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