Tribromo(η^5^-1,2,3-trimethylcyclopentadienyl)titanium(IV)
Erben, Milan; Císařová, Ivana; Vinklárek, Jaromír; Pavlišta, Martin; Acta Crystallographica Section E 60 (2004) m1183–m1184; doi:10.1107/S1600536804018069

data_2204015
_publ_section_title
;
 Tribromo(\h^5^-1,2,3-trimethylcyclopentadienyl)titanium(IV)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1183
_journal_page_last               m1184
_journal_paper_doi               10.1107/S1600536804018069
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ti Br3 (C8 H11)]'
_chemical_formula_moiety         'C8 H11 Br3 Ti'
_chemical_formula_sum            'C8 H11 Br3 Ti'
_chemical_formula_weight         394.80
_chemical_name_systematic
;
Tribromo(\h^5^-1,2,3-trimethylcyclopentadienyl)titanium(IV)
;
_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                92.547(2)
_cell_angle_beta                 95.901(2)
_cell_angle_gamma                113.3971(17)
_cell_formula_units_Z            2
_cell_length_a                   6.8210(3)
_cell_length_b                   8.5280(3)
_cell_length_c                   11.0770(3)
_cell_measurement_reflns_used    6322
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     585.66(4)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9260
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.914
_exptl_absorpt_correction_T_max  0.30124
_exptl_absorpt_correction_T_min  0.07465
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.695
_refine_ls_extinction_coef       0.0120(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.5446P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                2362
_reflns_number_total             2681
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6348.cif
_cod_data_source_block           I
_cod_database_code               2204015
_cod_database_fobs_code          2204015