A new structural model for NiFe hydrogenases: an unsaturated analogue of a classic hydrogenase model leads to more enzyme-like Ni—Fe distance and interplanar fold
Harrison, Daniel J.; Lough, Alan J.; Fekl, Ulrich; Acta Crystallographica Section E 74 (2018) 1222–1226; doi:10.1107/S2056989018010939

data_2242584
_publ_section_title
;
 A new structural model for NiFe hydrogenases: an unsaturated analogue of
 a classic hydrogenase model leads to more enzyme-like Ni---Fe distance
 and interplanar fold
;
_journal_coeditor_code           ZL2735
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1222
_journal_page_last               1226
_journal_paper_doi               10.1107/S2056989018010939
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Fe Ni (C10 H15) (C11 H18 S4) (C O)] P F6'
_chemical_formula_moiety         'C22 H33 Fe Ni O S4 +, F6 P -'
_chemical_formula_sum            'C22 H33 F6 Fe Ni O P S4'
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_chemical_name_systematic
'(Carbonyl-1\k<i>C</i>)(1\h^5^-pentamethylcyclopentadienyl)(\m-2,3,9,10-tetramethyl-1,4,8,11-tetrathiaundeca-2,9-diene-1,11-diido-1\k^2^<i>S</i>,<i>S</i>''':2\k^4^<i>S</i>,<i>S</i>',<i>S</i>'',<i>S</i>''')ironnickel(<i>Fe</i>---<i>Ni</i>) hexafluorophosphate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
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_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
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DENZO-SMN (Otwinowski & Minor, 1997)
;
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;
PLATON (Spek, 2009)
;
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;
SHELXTL (Sheldrick, 2008)
;
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;
SHELXL2016 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
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_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
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_diffrn_reflns_limit_l_min       -24
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_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+2.0266P] where P=(Fo^2^+2Fc^2^)/3'
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_shelx_estimated_absorpt_t_max   0.827
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