Chemoselective Hydrogenation of Aldehydes under Mild, Base-Free Conditions: Manganese Outperforms Rhenium.
Glatz, Mathias; Stöger, Berthold; Himmelbauer, Daniel; Veiros, Luis F.; Kirchner, Karl; ACS catalysis 8 (2018) 4009–4016; doi:10.1021/acscatal.8b00153

data_4515582
_publ_section_title
;
 Chemoselective Hydrogenation of Aldehydes under Mild, Base-Free
 Conditions: Manganese Outperforms Rhenium.
;
_journal_issue                   5
_journal_name_full               'ACS catalysis'
_journal_page_first              4009
_journal_page_last               4016
_journal_paper_doi               10.1021/acscatal.8b00153
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C19 H34 N3 O2 P2 Re, C6 H6'
_chemical_formula_sum            'C25 H40 N3 O2 P2 Re'
_chemical_formula_weight         662.8
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'Jana2006 Version : 19/10/2017'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1881(7)
_cell_length_b                   13.7426(11)
_cell_length_c                   20.6392(16)
_cell_measurement_reflns_used    1967
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.68
_cell_volume                     2889.7(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
_computing_data_collection       'Apex 3 (Bruker, 2016)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'Jana 2006 (Pet\<r\'i\<cek et al., 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11512
_diffrn_reflns_theta_full        27.3
_diffrn_reflns_theta_max         27.3
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    4.34
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5234
_exptl_crystal_description       needle
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_refine_ls_abs_structure_details
'  2792 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.010(15)
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.0360
_refine_ls_shift/su_mean         0.0014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                4528
_reflns_number_total             6403
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cs8b00153_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     'P 2xab;2ybc;2zac'
_cod_original_formula_sum        'C25 H40 N3 O2 P2 Re1'
_cod_database_code               4515582