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_4084847
_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            'C19 H34 Fe N4 O P2 S'
_chemical_formula_weight         484.4
_chemical_name_systematic        ' ?'
_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            8
_cell_length_a                   11.641(3)
_cell_length_b                   15.517(3)
_cell_length_c                   26.757(6)
_cell_measurement_reflns_used    9139
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.7
_cell_volume                     4833.2(19)
_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  0.0422
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            146427
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.3308
_exptl_crystal_description       'rhombic prism'
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.12
_refine_ls_goodness_of_fit_ref   1.99
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    124
_refine_ls_number_parameters     265
_refine_ls_number_reflns         7120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.0023
_refine_ls_shift/su_mean         0.0002
_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         0.0331
_reflns_number_gt                6030
_reflns_number_total             7120
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om5009814_si_001.cif
_cod_data_source_block           FePNP_CO_H_SCN
_cod_depositor_comments
;
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_cell_volume        4833.3(18)
_cod_original_formula_sum        'C19 H34 Fe1 N4 O1 P2 S1'
_cod_database_code               4084847