Dichlorobis(η^5^-1,2,4-trimethylcyclopentadienyl)titanium(IV)
Howie, R. Alan; McQuillan, Geoffrey P.; Thompson, David W.; Acta Crystallographica Section E 57 (2001) m181–m182; doi:10.1107/S1600536801005372

data_2200356
_publ_section_title
;
 Dichlorobis(\h^5^-1,2,4-trimethylcyclopentadienyl)titanium(IV)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m181
_journal_page_last               m182
_journal_paper_doi               10.1107/S1600536801005372
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ti1 Cl2 (C16 H22)]'
_chemical_formula_moiety         'C16 H22 Cl2 Ti'
_chemical_formula_sum            'C16 H22 Cl2 Ti'
_chemical_formula_weight         333.14
_chemical_name_systematic
;
Dichlorobis(eta(5)-1,2,4-trimethylcyclopentadienyl)titanium(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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.89(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.788(13)
_cell_length_b                   6.791(7)
_cell_length_c                   15.814(13)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      17
_cell_volume                     1563(3)
_computing_cell_refinement       'Nicolet P3 Software'
_computing_data_collection       'Nicolet P3 Software (Nicolet, 1980)'
_computing_data_reduction        'RDNIC (Howie, 1980)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .481
_diffrn_measured_fraction_theta_max .481
_diffrn_measurement_device_type  'Nicolet P3'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0063
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2207
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .874
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             696
_exptl_crystal_size_max          .88
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .24
_refine_diff_density_max         .578
_refine_diff_density_min         -.659
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         2207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          .0392
_refine_ls_R_factor_gt           .0381
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0436P)^2^+2.0290P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0998
_reflns_number_gt                2147
_reflns_number_total             2207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6013.cif
_cod_data_source_block           I
_cod_original_cell_volume        1563(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200356
_cod_database_fobs_code          2200356