C−C and C−N Coupling Reactions of an Imidotitanium Complex with Isocyanides
Bashall, Allan; Collier, Philip E.; Gade, Lutz H.; McPartlin, Mary; Mountford, Philip; Pugh, Stephen M.; Radojevic, Sanja; Schubart, Martin; Scowen, Ian J.; Trösch, Dominique J. M.; Organometallics 19 (2000) 4784–; doi:10.1021/om0005710

data_4077600
_publ_section_title
;
 C&#x2212;C and C&#x2212;N Coupling Reactions of an Imidotitanium Complex
 with Isocyanides
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4784
_journal_paper_doi               10.1021/om0005710
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C41 H64 N6 O Si2 Ti'
_chemical_formula_weight         761.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.415(5)
_cell_length_b                   11.9136(18)
_cell_length_c                   17.770(3)
_cell_measurement_temperature    298(2)
_cell_volume                     4533.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.1250
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_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            5053
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.277
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         4852
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1681
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          1.422
_refine_ls_shift/su_mean         0.105
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                2513
_reflns_number_total             4852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0005710.cif
_cod_data_source_block           ab272
_cod_original_cell_volume        4533.9(14)
_cod_database_code               4077600