μ-Oxido-bis[bis(pentafluorophenolato)(η^5^-pentamethylcyclopentadienyl)titanium(IV)]
Lee, Junseong; Kim, Youngjo; Acta Crystallographica Section E 67 (2011) m1147–; doi:10.1107/S1600536811029357

data_2231035
_publ_section_title
;
 \m-Oxido-bis[bis(pentafluorophenolato)(\h^5^-pentamethylcyclopentadienyl)titanium(IV)]
;
_journal_coeditor_code           BX2364
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1147
_journal_paper_doi               10.1107/S1600536811029357
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ti2 (C10 H15)2 (C6 F5 O)4 O]'
_chemical_formula_moiety         'C44 H30 F20 O5 Ti2'
_chemical_formula_sum            'C44 H30 F20 O5 Ti2'
_chemical_formula_weight         1114.48
_chemical_name_systematic
;
\m-Oxido-bis[bis(pentafluorophenolato)(\h^5^-\
pentamethylcyclopentadienyl)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                112.00(3)
_cell_angle_beta                 109.24(3)
_cell_angle_gamma                97.36(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7472(17)
_cell_length_b                   11.823(2)
_cell_length_c                   12.923(3)
_cell_measurement_reflns_used    5069
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.9
_cell_volume                     1120.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'profile data from /omega scans'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12962
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5069
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0747P)^2^+0.3233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                3892
_reflns_number_total             5069
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2364.cif
_cod_data_source_block           I
_cod_original_cell_volume        1120.6(4)
_cod_database_code               2231035
_cod_database_fobs_code          2231035