Efficient Hydrogenation of Ketones and Aldehydes Catalyzed by Well-Defined Iron(II) PNP Pincer Complexes: Evidence for an Insertion Mechanism
Gorgas, Nikolaus; Stöger, Berthold; Veiros, Luis F.; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl; Organometallics 33 (2014) 6905–; doi:10.1021/om5009814

data_4084845
_publ_section_title
;
 Efficient Hydrogenation of Ketones and Aldehydes Catalyzed by
 Well-Defined Iron(II) PNP Pincer Complexes: Evidence for an Insertion
 Mechanism
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6905
_journal_paper_doi               10.1021/om5009814
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C20 H37 Br Fe N4 O P2'
_chemical_formula_weight         547.2
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.083(3)
_cell_length_b                   19.993(3)
_cell_length_c                   31.806(5)
_cell_measurement_reflns_used    9120
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.5
_cell_volume                     10227(3)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle 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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            364570
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.4217
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.25
_refine_diff_density_min         -2.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.11
_refine_ls_goodness_of_fit_ref   2.77
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    288
_refine_ls_number_parameters     529
_refine_ls_number_reflns         11779
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.0455
_refine_ls_shift/su_mean         0.0006
_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          0.0496
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                9118
_reflns_number_total             11779
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om5009814_si_001.cif
_cod_data_source_block           FePNP_CO_H_ACN
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-10

The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/saulius/struct/COD-crude-data--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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4084845--4084850.cif.
;
_cod_original_sg_symbol_Hall     '-P -2xab;-2ybc;-2zac'
_cod_original_formula_sum        'C20 H37 Br1 Fe1 N4 O1 P2'
_cod_database_code               4084845