μ-2,2'-Biphenolato-κ^2^<i>O</i>:<i>O</i>'-μ-oxido-κ^2^<i>O</i>:<i>O</i>-bis[bis(hexafluoroacetylacetonato-κ^2^<i>O</i>,<i>O</i>')titanium(IV)]
Kuhn, Annemarie; Muller, Alfred; Conradie, Jeanet; Acta Crystallographica Section E 63 (2007) m664–m666; doi:10.1107/S1600536807004588

data_2212589
_publ_section_title
\m-2,2'-Biphenolato-\k^2^<i>O</i>:<i>O</i>'-\m-oxido-\k^2^<i>O</i>:<i>O</i>-bis[bis(hexafluoroacetylacetonato-\k^2^<i>O</i>,<i>O</i>')titanium(IV)]
_journal_coeditor_code           HG2178
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m664
_journal_page_last               m666
_journal_paper_doi               10.1107/S1600536807004588
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ti2 (C5 H1 F6 O2)4 (C12 H8 O2) O]'
_chemical_formula_moiety         'C32 H12 F24 O11 Ti2'
_chemical_formula_sum            'C32 H12 F24 O11 Ti2'
_chemical_formula_weight         1124.22
_chemical_name_systematic
;
\m-2,2'-Biphenolato-\k^2^O:O'-\m-oxido-\k^2^O:O-
bis[bis(hexafluoroacetylacetonato-\k^2^O,O')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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.969(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.742(2)
_cell_length_b                   8.5997(12)
_cell_length_c                   23.463(3)
_cell_measurement_reflns_used    4854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.63
_cell_volume                     3957.9(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K KappaCCD
;
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18134
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.9238
_exptl_absorpt_correction_T_min  0.7779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+8.6008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                3851
_reflns_number_total             4902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2178.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212589
_cod_database_fobs_code          2212589