Crystal structure of η5-3,6-di-tert-butyl-4-(tris(pentafluorophenyl)boranyl-oxycarbonyl)-5-(η5-tetramethylcyclopentadienyl-methyl-9,10,11-trimethyl-bicyclo(6.3.0)undeca-4-en-8,10-dienyl)titanium(III) toluene hemisolvate, Ti(C51H47BF15O2) · 0.5C7H8
Anke Spannenberg; Vladimir V. Burlakov; Uwe Rosenthal; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 61–; doi:

data_8102242
_publ_section_title
;
 Crystal structure of
 \h5-3,6-di-tert-butyl-4-(tris(pentafluorophenyl)boranyl-oxycarbonyl)-5-(\h5-tetramethylcyclopentadienyl-methyl-9,10,11-trimethyl-bicyclo(6.3.0)undeca-4-en-8,10-dienyl)titanium(III)
 toluene hemisolvate, Ti(C51H47BF15O2) &#x00B7; 0.5C7H8
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              61
_journal_volume                  223
_journal_year                    2008
_chemical_formula_structural     'Ti(C51H47BF15O2) &#x00B7; 0.5C7H8'
_chemical_formula_sum            'C54.5 H51 B F15 O2 Ti'
_chemical_formula_weight         1081.66
_chemical_name_systematic
; 
\h^5^-3,6-di-tert-butyl-4-(tris(pentafluorophenyl)boranyl-oxycarbonyl)-
5-(\h^5^-tetramethylcyclopentadienyl-methyl-9,10,11-trimethyl-
bicyclo(6.3.0)undeca-4-en-8,10-dienyl)-titanium toluene hemisolvate
;
_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
_cell_angle_alpha                76.47(3)
_cell_angle_beta                 77.99(3)
_cell_angle_gamma                69.13(3)
_cell_formula_units_Z            2
_cell_length_a                   11.603(2)
_cell_length_b                   12.872(3)
_cell_length_c                   18.142(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     2438.2(10)
_computing_cell_refinement       STOE-CELL
_computing_data_collection       STOE-EXPOSE
_computing_data_reduction        STOE-INTEGRATE
_computing_molecular_graphics    XP
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device       'Stoe IPDS I'
_diffrn_measurement_method       phi
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.1101
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10948
_diffrn_reflns_theta_full        22.70
_diffrn_reflns_theta_max         22.70
_diffrn_reflns_theta_min         1.72
_diffrn_standards_interval_time  360
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         6045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0545P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1140
_reflns_number_observed          3622
_reflns_number_total             6047
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            1267-2192.cff
_cod_data_source_block           KS019
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'no' was replaced with
'none' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2438.2(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C54.50 H51 B F15 O2 Ti'
_cod_database_code               8102242