The dimeric mixed-ligand titanacarborane sandwich [1-(Cp)-1-Ti-2-(Me)-3-(SiMe~3~)-2,3-C~2~B~4~H~4~]~2~
Hosmane, Narayan S.; Zheng, Chong; Acta Crystallographica Section C 56 (2000) 525–527; doi:10.1107/S0108270100001013

data_2010893
_publ_section_title
;
 The dimeric mixed-ligand titanacarborane sandwich
 [1-(Cp)-1-Ti-2-(Me)-3-(SiMe~3~)-2,3-C~2~B~4~H~4~]~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              525
_journal_page_last               527
_journal_paper_doi               10.1107/S0108270100001013
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ti(C5 H5 )(C6 H16 B4 Si)]2 '
_chemical_formula_moiety         'C22 H42 B8 Si2 Ti2'
_chemical_formula_sum            'C22 H42 B8 Si2 Ti2'
_chemical_formula_weight         545.02
_chemical_name_systematic
;
 [1-(Cp)-1-Ti-2-(Me)-3-(SiMe~3~)-2,3-C~2~B~4~H~4~)]~2~
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2310(16)
_cell_length_b                   10.655(2)
_cell_length_c                   17.042(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1460.5(5)
_computing_cell_refinement       'CAD4-PC Software'
_computing_data_collection       'CAD4-PC Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD4-PC Software'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       '\w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0176
_diffrn_reflns_av_sigmaI/netI    .0284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3263
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .640
_exptl_absorpt_correction_T_max  .938
_exptl_absorpt_correction_T_min  .862
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             572
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         .314
_refine_diff_density_min         -.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          .0583
_refine_ls_R_factor_gt           .0354
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.2584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0889
_reflns_number_gt                2365
_reflns_number_total             3164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1105.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010893
_cod_database_fobs_code          2010893