An unexpected transamination of bis[bis(trimethylsilyl)amido]zinc with dibenzylamine to form bis(dibenzylamido)zinc: structural studies by NMR spectroscopy, X-ray crystallography and theoretical calculations
David R. Armstrong; Glenn C. Forbes; Robert E. Mulvey; William Clegg; Duncan M. Tooke; J. Chem. Soc., Dalton Trans.  (2002) 1656–1661; doi:10.1039/b110696a

data_7011339
_publ_section_title
;
 An unexpected transamination of bis[bis(trimethylsilyl)amido]zinc with
 dibenzylamine to form bis(dibenzylamido)zinc: structural studies by
 NMR spectroscopy, X-ray crystallography and theoretical calculations
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1656
_journal_page_last               1661
_journal_paper_doi               10.1039/b110696a
_journal_year                    2002
_chemical_formula_moiety         'C56 H56 N4 Zn , C6 H6'
_chemical_formula_sum            'C62 H62 N4 Zn2'
_chemical_formula_weight         993.9
_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                67.811(2)
_cell_angle_beta                 73.637(2)
_cell_angle_gamma                65.482(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1530(7)
_cell_length_b                   12.1247(8)
_cell_length_c                   12.6655(9)
_cell_measurement_reflns_used    9065
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.19
_cell_volume                     1298.97(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10926
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.4598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                5110
_reflns_number_total             5747
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b110696a.txt
_cod_data_source_block           rem302
_cod_original_cell_volume        1298.97(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011339