μ~2~-Oxo-bis[bis(η^5^-1,3-di-<i>tert</i>-butylcyclopentadienyl)titanium(III)]
Sofield, Chadwick D.; Walter, Marc D.; Andersen, Richard A.; Acta Crystallographica Section E 60 (2004) m1417–m1419; doi:10.1107/S1600536804021968

data_2204312
_publ_section_title
\m~2~-Oxo-bis[bis(\h^5^-1,3-di-<i>tert</i>-butylcyclopentadienyl)titanium(III)]
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1417
_journal_page_last               m1419
_journal_paper_doi               10.1107/S1600536804021968
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ti2 O (C13 H21)4]'
_chemical_formula_moiety         'C52 H84 O Ti2'
_chemical_formula_sum            'C52 H84 O Ti2'
_chemical_formula_weight         820.93
_chemical_name_systematic
;
\m~2~-Oxo-di[bis(\h^5^-1,3-di(tert-butyl)cyclopentadienyl)titanium(III)]
;
_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
_cell_angle_alpha                90.196(2)
_cell_angle_beta                 101.945(2)
_cell_angle_gamma                103.992(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6900(8)
_cell_length_b                   11.7225(8)
_cell_length_c                   20.2272(13)
_cell_measurement_reflns_used    2932
_cell_measurement_temperature    164(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2402.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      164(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.85
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10782
_diffrn_reflns_theta_full        23.01
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.9643
_exptl_absorpt_correction_T_min  0.8980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0907P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                4690
_reflns_number_total             7637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6367.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2204312
_cod_database_fobs_code          2204312