Chemoselective Hydrogenation and Transfer Hydrogenation of Aldehydes Catalyzed by Iron(II) PONOP Pincer Complexes
Mazza, Simona; Scopelliti, Rosario; Hu, Xile; Organometallics 34 (2015) 1538–; doi:10.1021/acs.organomet.5b00105

data_4087425
_publ_section_title
;
 Chemoselective Hydrogenation and Transfer Hydrogenation of Aldehydes
 Catalyzed by Iron(II) PONOP Pincer Complexes
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1538
_journal_paper_doi               10.1021/acs.organomet.5b00105
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C20 H35 Fe N2 O3 P2, C F3 O3 S'
_chemical_formula_sum            'C21 H35 F3 Fe N2 O6 P2 S'
_chemical_formula_weight         618.36
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-02-24 # Formatted by publCIF

;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.165(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5538(5)
_cell_length_b                   9.1895(3)
_cell_length_c                   25.0608(11)
_cell_measurement_reflns_used    9251
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      72.9160
_cell_measurement_theta_min      3.5150
_cell_volume                     2861.8(2)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19034
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         73.44
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    6.472
_exptl_absorpt_correction_T_max  0.343
_exptl_absorpt_correction_T_min  0.128
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00086(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5634
_refine_ls_number_restraints     261
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+3.5625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                5141
_reflns_number_total             5634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00105_si_002.cif
_cod_data_source_block           smc99-bis
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4087425