C-N Bond formation via ligand-induced nucleophilicity at a coordinated triamidoamine ligand
Annalese Maddox; Karla A. Erickson; Joseph Tanski; Rory Waterman; Chem.Commun. 47 (2011) 11769–; doi:10.1039/c1cc15179g

data_7106983
_publ_section_title
;
 C-N Bond formation via ligand-induced nucleophilicity at a coordinated
 triamidoamine ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              11769
_journal_paper_doi               10.1039/c1cc15179g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C22 H53 Cl N6 Si3 Zr'
_chemical_formula_weight         612.64
_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                76.739(5)
_cell_angle_beta                 80.800(3)
_cell_angle_gamma                62.440(3)
_cell_formula_units_Z            2
_cell_length_a                   9.517(3)
_cell_length_b                   10.057(4)
_cell_length_c                   19.313(6)
_cell_measurement_reflns_used    9281
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.32
_cell_volume                     1591.9(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7558
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.9079
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.057
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         7558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.7899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                6665
_reflns_number_total             7558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15179g.txt
_cod_data_source_block           ar05191_0l
_cod_original_cell_volume        1592.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106983