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_7114275
_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         671.45
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.866(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.004(4)
_cell_length_b                   11.211(4)
_cell_length_c                   15.801(5)
_cell_measurement_temperature    172(2)
_cell_volume                     2287.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13943
_diffrn_reflns_theta_full        23.36
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    9.571
_exptl_absorpt_correction_T_max  0.4796
_exptl_absorpt_correction_T_min  0.3278
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.713
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+4.8081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                2516
_reflns_number_total             3306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108913g.txt
_cod_data_source_block           ta2patt2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2287.2(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114275