Direct observation of η2-imine formation through β-H abstraction between amide ligands. Neutron and X-ray diffraction structure of a dihydride imine ditantalum complexElectronic supplementary information (ESI) available: experimental section; X-ray ORTEP views of 1a and 1b; HMQC and NOESY NMR spectra. See http://www.rsc.org/suppdata/cc/b1/b108913g/
Cai, Hu; Chen, Tianniu; Wang, Xiaoping; Schultz, Arthur J.; Koetzle, Thomas F.; Xue, Ziling; Chemical Communications  (2002) 230–; doi:10.1039/b108913g

data_7114277
_publ_section_title
;
 Direct observation of \h2-imine formation through \b-H abstraction
 between amide ligands. Neutron and X-ray diffraction structure of a
 dihydride imine ditantalum complexElectronic supplementary information
 (ESI) available: experimental section; X-ray ORTEP views of 1a and 1b;
 HMQC and NOESY NMR spectra. See
 http://www.rsc.org/suppdata/cc/b1/b108913g/
;
_journal_issue                   3
_journal_name_full               'Chemical Communications'
_journal_page_first              230
_journal_paper_doi               10.1039/b108913g
_journal_year                    2002
_chemical_formula_sum            'C14 H43 N7 Ta2'
_chemical_formula_weight         671.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           manual
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.811(3)
_cell_length_b                   16.555(3)
_cell_length_c                   18.985(4)
_cell_measurement_temperature    20(2)
_cell_volume                     4655.0(16)
_computing_cell_refinement       'LATCON (Argonne Programs)'
_computing_data_collection       'IPNS data aquisition software'
_computing_data_reduction        'ANVRED (Argonne Programs)'
_computing_molecular_graphics    'ORTEP (Burnett & Johnson 1996)'
_computing_structure_refinement  'GSAS(Larson & Von Dreele, 2000)'
_computing_structure_solution    'from x-ray structure'
_diffrn_ambient_temperature      20(2)
_diffrn_measurement_device_type  'IPNS Single Crystal Diffractometer'
_diffrn_measurement_method       'time of flight Laue'
_diffrn_radiation_source         'pulsed spallation source at IPNS'
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     0.7-4.2
_diffrn_reflns_av_R_equivalents  0.1324
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2775
_exptl_absorpt_coefficient_mu    '1.838 + 1.490(\l) cm^-1^'
_exptl_absorpt_correction_T_max  0.4396
_exptl_absorpt_correction_T_min  0.3990
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'IPNS ANVRED program'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          2.8
_exptl_crystal_size_mid          1.3
_exptl_crystal_size_min          1.2
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     6
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
SigmaFoSq = SigmaFoSq + (.002*FoSq)^2^
Wght = 1.0/(SigmaFoSq)^2^
All single crystal weights were scaled by Min(Fo/Fc,Fc/Fo)^4^
;
_refine_ls_weighting_scheme      sigma
_reflns_number_gt                2775
_reflns_number_total             2775
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b108913g.txt
_cod_data_source_block           TaHneutron
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7114277
_refine_ls_r_factor              0.101
_refine_ls_wr_factor             0.057
_refine_ls_goodness_of_fit       1.90