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_4077603
_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            'C52 H71 N7 Si2 Ti'
_chemical_formula_weight         898.24
_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                74.318(9)
_cell_angle_beta                 70.409(13)
_cell_angle_gamma                65.003(15)
_cell_formula_units_Z            2
_cell_length_a                   12.684(2)
_cell_length_b                   13.8756(19)
_cell_length_c                   17.077(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2537.0(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'Theta/2 theta'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6935
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.844087
_exptl_absorpt_correction_T_min  0.507447
_exptl_absorpt_correction_type   Difabs
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         5898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          7.849
_refine_ls_shift/su_mean         0.360
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0934P)^2^+0.8463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                3795
_reflns_number_total             5898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0005710.cif
_cod_data_source_block           ss335
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2537.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077603