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_4077602
_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            'C51 H69 N7 Si2 Ti'
_chemical_formula_weight         884.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.955(3)
_cell_length_b                   12.4835(19)
_cell_length_c                   39.685(5)
_cell_measurement_temperature    293(2)
_cell_volume                     10141(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            6481
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.256
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3792
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         5227
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                2895
_reflns_number_total             5227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0005710.cif
_cod_data_source_block           inv334
_cod_original_cell_volume        10142(2)
_cod_database_code               4077602