Dibromido(η^5^,η^5^-propane-2,2-diyldicyclopentadienyl)titanium(IV)
Erben, Milan; Císařová, Ivana; Dušek, Michal; Vinklárek, Jaromír; Picka, Michal; Acta Crystallographica Section E 63 (2007) m2699–m2699; doi:10.1107/S1600536807048921

data_2215991
_publ_section_title
;
 Dibromido(\h^5^,\h^5^-propane-2,2-diyldicyclopentadienyl)titanium(IV)
;
_journal_coeditor_code           HK2334
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2699
_journal_page_last               m2699
_journal_paper_doi               10.1107/S1600536807048921
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ti Br2 (C13 H14)]'
_chemical_formula_moiety         'C13 H14 Br2 Ti'
_chemical_formula_sum            'C13 H14 Br2 Ti'
_chemical_formula_weight         377.96
_chemical_name_systematic
;
Dibromido(\h^5^,\h^5^-propane-2,2-diyldicyclopentadienyl)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.0801(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1890(4)
_cell_length_b                   9.7180(3)
_cell_length_c                   10.8200(3)
_cell_measurement_reflns_used    5340
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1285.10(7)
_computing_cell_refinement
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10067
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.853
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Gaussian; Coppens, 1970)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.382
_refine_diff_density_min         -1.498
_refine_ls_extinction_coef       0.0032(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0967P)^2^+2.0144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                1333
_reflns_number_total             1475
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2334.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215991
_cod_database_fobs_code          2215991