Spectroscopic and DFT Study of Ferraaziridine Complexes Formed in the Transfer Hydrogenation of Acetophenone Catalyzed Usingtrans-[Fe(CO)(NCMe)(PPh2C6H4CH═NCH2−)2-κ4P,N,N,P](BF4)2
Prokopchuk, Demyan E.; Sonnenberg, Jessica F.; Meyer, Nils; Zimmer-De Iuliis, Marco; Lough, Alan J.; Morris, Robert H.; Organometallics 31 (2012) 3056–; doi:10.1021/om201170f

data_4077980
_publ_section_title
;
 Spectroscopic and DFT Study of Ferraaziridine Complexes Formed in the
 Transfer Hydrogenation of Acetophenone Catalyzed
 Usingtrans-[Fe(CO)(NCMe)(PPh2C6H4CH&#x2550;NCH2&#x2212;)2-\k4P,N,N,P](BF4)2
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_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              3056
_journal_paper_doi               10.1021/om201170f
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C41 H35 Fe N2 O P2, 2.5(C6 H6), B F4'
_chemical_formula_sum            'C56 H50 B F4 Fe N2 O P2'
_chemical_formula_weight         971.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.1850(13)
_cell_angle_beta                 88.7320(13)
_cell_angle_gamma                85.516(1)
_cell_formula_units_Z            2
_cell_length_a                   11.2394(3)
_cell_length_b                   14.3881(3)
_cell_length_c                   15.1528(3)
_cell_measurement_reflns_used    26750
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     2399.45(9)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXTL V6.1 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26750
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         10829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0675
_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^)+(0.1042P)^2^+1.5014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.2009
_reflns_number_gt                6977
_reflns_number_total             10829
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om201170f_si_002.cif
_cod_data_source_block           Complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               4077980