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_7106982
_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_moiety         'C26 H63 N7 Si3 Zr'
_chemical_formula_sum            'C26 H63 N7 Si3 Zr'
_chemical_formula_weight         649.32
_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                88.5340(10)
_cell_angle_beta                 87.1460(10)
_cell_angle_gamma                77.7520(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3406(5)
_cell_length_b                   10.3645(5)
_cell_length_c                   17.2962(8)
_cell_measurement_reflns_used    9738
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      31.58
_cell_measurement_theta_min      2.29
_cell_volume                     1809.07(15)
_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 0.995
_diffrn_measured_fraction_theta_max 0.919
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30146
_diffrn_reflns_theta_full        30.25
_diffrn_reflns_theta_max         31.95
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9192
_exptl_absorpt_correction_T_min  0.8822
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         11517
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.9517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                9995
_reflns_number_total             11517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15179g.txt
_cod_data_source_block           rw1285zr
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106982