Modeling the Active Site of [NiFe] Hydrogenases and the [NiFeu] Subsite of the C-Cluster of Carbon Monoxide Dehydrogenases: Low-Spin Iron(II) Versus High-Spin Iron(II).
Weber, Katharina; Erdem, Ozlen F.; Bill, Eckhard; Weyhermüller, Thomas; Lubitz, Wolfgang; Inorganic chemistry 53 (2014) 6329–6337; doi:10.1021/ic500910z

data_4338749
_publ_section_title
;
 Modeling the Active Site of [NiFe] Hydrogenases and the [NiFeu] Subsite
 of the C-Cluster of Carbon Monoxide Dehydrogenases: Low-Spin Iron(II)
 Versus High-Spin Iron(II).
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6329
_journal_page_last               6337
_journal_paper_doi               10.1021/ic500910z
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        tetrahydrofuran
_chemical_formula_moiety         'C25 H41 Cl Fe Ni S4'
_chemical_formula_sum            'C25 H41 Cl Fe Ni S4'
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_chemical_name_systematic
;
 ?
;
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_diffrn_reflns_limit_l_min       -29
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_refine_ls_structure_factor_coef Fsqd
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;
 w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+4.3946P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                7199
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500910z_si_004.cif
_cod_data_source_block           8267
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Monoclinic' changed to
'monoclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338747--4338750.cif.
;
_cod_database_code               4338749
_shelxl_version_number           2013-2
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_shelx_hkl_checksum              32897