Oxidative Addition of Thioesters to Iron(0): Active-Site Models for Hmd, Nature’s Third Hydrogenase
Royer, Aaron M.; Rauchfuss, Thomas B.; Gray, Danielle L.; Organometallics 28 (2009) 3618–; doi:10.1021/om9004059

data_4069767
_publ_contact_author
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Danielle L. Gray 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
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_publ_section_title
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 Oxidative Addition of Thioesters to Iron(0): Active-Site Models for Hmd,
 Nature&#x2019;s Third Hydrogenase
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_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3618
_journal_paper_doi               10.1021/om9004059
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         '(C53 H38 Fe2 O5 P2 S2), (C H2 Cl2)'
_chemical_formula_sum            'C54 H40 Cl2 Fe2 O5 P2 S2'
_chemical_formula_weight         1077.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
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_cell_length_b                   21.3554(4)
_cell_length_c                   22.5500(5)
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_cell_measurement_temperature    193(2)
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'SAINT V7.23A, XPREP V2005/2, SADABS V2007/4 (Bruker, 2005 & 2007)'
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_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.94984
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_exptl_crystal_colour            Black
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'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            om9004059_si_002.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      Pbca
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