Titanoxycarbene complexes of Ti(iv) with O- and N-donor ligands
Nogai, Stefan D.; Schuster, Oliver; Bruce, Jocelyn; Raubenheimer, Helgard G.; New Journal of Chemistry 32 (2008) 540–; doi:10.1039/b715075j

data_7051827
_publ_section_title
;
 Titanoxycarbene complexes of Ti(iv) with O- and N-donor ligands
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              540
_journal_paper_doi               10.1039/b715075j
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C32 H48 O18 Ti2 W2'
_chemical_formula_sum            'C32 H48 O18 Ti2 W2'
_chemical_formula_weight         1184.20
_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                108.787(1)
_cell_angle_beta                 107.558(1)
_cell_angle_gamma                91.644(1)
_cell_formula_units_Z            1
_cell_length_a                   9.6870(5)
_cell_length_b                   10.6893(6)
_cell_length_c                   11.7611(6)
_cell_measurement_reflns_used    4962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.23
_cell_measurement_theta_min      26.77
_cell_volume                     1088.50(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6461
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    5.687
_exptl_absorpt_correction_T_max  0.6001
_exptl_absorpt_correction_T_min  0.4248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS, Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.352
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+2.5027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                4311
_reflns_number_total             4503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715075j.txt
_cod_data_source_block           '[{(OC)5W=C(Me)OTi(OiPr)2}(OiPr)]2'
_cod_original_cell_volume        1088.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051827