Highly Efficient and Selective Hydrogenation of Aldehydes: A Well-Defined Fe(II) Catalyst Exhibits Noble-Metal Activity.
Gorgas, Nikolaus; Stöger, Berthold; Veiros, Luis F.; Kirchner, Karl; ACS catalysis 6 (2016) 2664–2672; doi:10.1021/acscatal.6b00436

data_4513853
_publ_section_title
;
 Highly Efficient and Selective Hydrogenation of Aldehydes: A Well-Defined
 Fe(II) Catalyst Exhibits Noble-Metal Activity.
;
_journal_issue                   4
_journal_name_full               'ACS catalysis'
_journal_page_first              2664
_journal_page_last               2672
_journal_paper_doi               10.1021/acscatal.6b00436
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C20 H38 Br Fe N3 O P2'
_chemical_formula_weight         534.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'Jana2006 Version : 24/09/2013'
_cell_angle_alpha                90
_cell_angle_beta                 99.602(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7189(10)
_cell_length_b                   12.5863(11)
_cell_length_c                   16.7721(14)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.9
_cell_measurement_theta_min      2.3
_cell_volume                     2439.2(4)
_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
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65350
_diffrn_reflns_theta_full        32.72
_diffrn_reflns_theta_max         32.72
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    2.403
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent dark yellow'
_exptl_crystal_density_diffrn    1.4543
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details
'  8544 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.244(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.23
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    297
_refine_ls_number_parameters     514
_refine_ls_number_reflns         17845
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.0266
_refine_ls_shift/su_mean         0.0031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0324
_refine_ls_wR_factor_ref         0.0334
_reflns_number_gt                15279
_reflns_number_total             17845
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cs6b00436_si_002.cif
_cod_data_source_block           Fe_PNP_Br_CO_H
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4513853--4513854.cif.

 Adding full bibliography for 4513853--4513854.cif.
;
_cod_original_formula_sum        'C20 H38 Br1 Fe1 N3 O1 P2'
_cod_database_code               4513853