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_7703618
_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_formula_moiety         '(C49 H50 Fe O7 P2 Ru3 S), 1/4(C7H14)'
_chemical_formula_sum            'C49 H50 Fe O7 P2 Ru3 S'
_chemical_formula_weight         1203.95
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2020-02-12 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   30.9412(8)
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_cell_measurement_theta_max      30.0450
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2012)'
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_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '\k-geometry diffractometer'
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_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16529
_diffrn_reflns_point_group_measured_fraction_full 0.960
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
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_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    1.166
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CrysAlisPro, Agilent Technologies,
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Numerical absorption correction based on gaussian integration over
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 4010 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0216P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.914
_reflns_Friedel_fraction_max     0.854
_reflns_number_gt                10724
_reflns_number_total             12194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04799a2.cif
_cod_data_source_block           af372_sq
_cod_depositor_comments
'Adding full bibliography for 7703615--7703621.cif.'
_cod_database_code               7703618
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.951
_shelx_res_checksum              5280
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