Design and Characterization of Phosphine Iron Hydrides: Toward Hydrogen-Producing Catalysts.
Weber, Katharina; Weyhermüller, Thomas; Bill, Eckhard; Erdem, Özlen F; Lubitz, Wolfgang; Inorganic chemistry 54 (2015) 6928–6937; doi:10.1021/acs.inorgchem.5b00911

data_4343511
_publ_section_title
;
 Design and Characterization of Phosphine Iron Hydrides: Toward
 Hydrogen-Producing Catalysts.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6928
_journal_page_last               6937
_journal_paper_doi               10.1021/acs.inorgchem.5b00911
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        hexane
_chemical_formula_moiety         'C38 H56 Fe N2 P2'
_chemical_formula_sum            'C38 H56 Fe N2 P2'
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;
 ?
;
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_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     397
_refine_ls_number_reflns         10264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0573
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+1.2368P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
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_reflns_number_gt                6752
_reflns_number_total             10264
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343511--4343513.cif.

 Adding full bibliography for 4343511--4343513.cif.
;
_cod_database_code               4343511
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.978
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_shelx_res_checksum              47195
_shelx_hkl_checksum              73930