Asymmetric hydrogenation of an α-unsaturated carboxylic acid catalyzed by intact chiral transition metal carbonyl clusters - diastereomeric control of enantioselectivity.
Abdel-Magied, Ahmed F; Theibich, Yusuf; Singh, Amrendra K.; Rahaman, Ahibur; Doverbratt, Isa; Raha, Arun K.; Haukka, Matti; Richmond, Michael G.; Nordlander, Ebbe; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4244–4256; doi:10.1039/c9dt04799a

data_7703621
_publ_section_title
;
 Asymmetric hydrogenation of an \a-unsaturated carboxylic acid catalyzed
 by intact chiral transition metal carbonyl clusters - diastereomeric
 control of enantioselectivity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4244
_journal_page_last               4256
_journal_paper_doi               10.1039/c9dt04799a
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C53 H34 F12 Fe O7 P2 Ru3 S'
_chemical_formula_sum            'C106 H68 F24 Fe2 O14 P4 Ru6 S2'
_chemical_formula_weight         2928
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_audit_creation_method           'Jana2006 Version : 30/08/2013'
_audit_update_record
;
2015-01-14 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_full 0.98
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_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur EOS CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
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_diffrn_reflns_number            249874
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_diffrn_reflns_theta_min         3.01
_diffrn_source_current           40
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Gold
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_exptl_crystal_description       Block
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_refine_ls_abs_structure_details
'  11844 of Friedel pairs used in the refinement'
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.00
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     1440
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_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.0298
_refine_ls_shift/su_mean         0.0014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0049000001I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                23804
_reflns_number_total             26584
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c9dt04799a2.cif
_cod_data_source_block           global
_cod_depositor_comments
;Adding full bibliography for 7703615--7703621.cif.

The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        11720(6)
_cod_database_code               7703621