Electronic control of the protonation rates of Fe-Fe bonds.
Jablonskytė, Aušra; Webster, Lee R.; Simmons, Trevor R.; Wright, Joseph A.; Pickett, Christopher J.; Journal of the American Chemical Society 136 (2014) 13038–13044; doi:10.1021/ja506693m

data_4122588
_publ_section_title
;
 Electronic control of the protonation rates of Fe-Fe bonds.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13038
_journal_page_last               13044
_journal_paper_doi               10.1021/ja506693m
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C14 H21 Fe2 O5 P S2'
_chemical_formula_structural     Fe2(iPr-pdt)(CO)5(PMe3)
_chemical_formula_sum            'C14 H21 Fe2 O5 P S2'
_chemical_formula_weight         476.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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;
 SHELXL-2014 (Sheldrick, 2014), WinGX (Farrugia, 2012)
 and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
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_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
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_diffrn_reflns_limit_h_max       8
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_diffrn_source                   'Rotating Anode'
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_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       slab
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
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_refine_diff_density_min         -0.309
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.5659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0621
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_reflns_number_gt                3926
_reflns_number_total             4450
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           3(iPr-pdt)
_cod_depositor_comments
'Adding full bibliography for 4122577--4122589.cif.'
_cod_database_code               4122588
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.948
_shelxl_version_number           2014-3
_shelx_res_checksum              99392
_shelx_hkl_checksum              87854