Dichlorobis(cumylcyclopentadienyl)titanium(IV)
Roberto Centore; Zsolt Csok; Angela Tuzi; Acta Crystallographica Section C 60 (2004) m625–m627; doi:10.1107/S0108270104026344

data_2014463
_publ_section_title
;
 Dichlorobis(cumylcyclopentadienyl)titanium(IV)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m625
_journal_page_last               m627
_journal_paper_doi               10.1107/S0108270104026344
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(C14 H15)2 [Ti Cl2]'
_chemical_formula_moiety         '2C14 H15 +, Cl2 Ti1 2-'
_chemical_formula_structural     'C28 H30 Cl2 Ti1'
_chemical_formula_sum            'C28 H30 Cl2 Ti'
_chemical_formula_weight         485.29
_chemical_name_systematic
;
Bis(cumylcyclopentadienyl) dichlorotitanium(IV)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.816(5)
_cell_length_b                   6.645(3)
_cell_length_c                   19.12(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.783
_cell_measurement_theta_min      13.914
_cell_volume                     2340(3)
_computing_cell_refinement       'CELLFIT (Centore, 2002)'
_computing_data_collection       'MACH3 Software (Enraf Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and
Platon-92 (Spek, 1992)
;
_computing_publication_material  reference?
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.458
_diffrn_measured_fraction_theta_max 0.458
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2877
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.9233
_exptl_absorpt_correction_T_min  0.8588
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
;
(North et al., 1968).
Number of psi-scan sets used was 1.
Theta correction was applied.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.782
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.4482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2233
_reflns_number_total             2792
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1100.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28 H30 Cl2 Ti1'
_cod_database_code               2014463
_cod_database_fobs_code          2014463