5,5-Dimethyl-2,2-bis(pentafluorophenyl)-4,4,6,6-tetrakis(trimethylsilyl)-1,3-dioxa-4,5,6-trisila-2-titanacyclohexane
Krempner, Clemens; Weichert, Katja; Reinke, Helmut; Acta Crystallographica Section E 63 (2007) m356–m357; doi:10.1107/S1600536806054547

data_2212048
_publ_section_title
5,5-Dimethyl-2,2-bis(pentafluorophenyl)-4,4,6,6-tetrakis(trimethylsilyl)-1,3-dioxa-4,5,6-trisila-2-titanacyclohexane
_journal_coeditor_code           BT2222
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m356
_journal_page_last               m357
_journal_paper_doi               10.1107/S1600536806054547
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ti (C6 F5)2 (C14 H42 O2 Si7)]'
_chemical_formula_moiety         'C26 H42 F10 O2 Si7 Ti'
_chemical_formula_sum            'C26 H42 F10 O2 Si7 Ti'
_chemical_formula_weight         821.13
_chemical_name_systematic
;
5,5-Dimethyl-2,2-bis(pentafluorophenyl)-4,4,6,6-tetrakis(trimethylsilyl)-
1,3-dioxa-4,5,6-trisila-2-titanacyclohexane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3299(2)
_cell_length_b                   19.1104(3)
_cell_length_c                   19.7235(4)
_cell_measurement_reflns_used    8815
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      37.22
_cell_measurement_theta_min      2.71
_cell_volume                     4176.58(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8-APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45244
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.545
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0379P)^2^+3.8726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                6528
_reflns_number_total             7359
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2222.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212048
_cod_database_fobs_code          2212048