Crystal structures of tribromo(η5-3,6-di-tert-butyl-9,10,11-trimethyl-bicyclo(6.3.0)undeca-4-en-8,10-dienyl)titanium(IV), Ti(C22H35)Br3, and tribromo((η5-4,5-dibromo-3,6-di-tert-butyl-9,10,11-trimethyl-bicyclo(6.3.0)undeca-8,10-dienyl)titanium(IV), Ti(C22H35Br2)Br3
Anke Spannenberg; Vladimir V. Burlakov; Uwe Rosenthal; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 57–; doi:

data_8102225
_publ_section_title
;
 Crystal structures of
 tribromo(\h5-3,6-di-tert-butyl-9,10,11-trimethyl-bicyclo(6.3.0)undeca-4-en-8,10-dienyl)titanium(IV),
 Ti(C22H35)Br3, and
 tribromo((\h5-4,5-dibromo-3,6-di-tert-butyl-9,10,11-trimethyl-bicyclo(6.3.0)undeca-8,10-dienyl)titanium(IV),
 Ti(C22H35Br2)Br3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              57
_journal_volume                  223
_journal_year                    2008
_chemical_formula_structural     Ti(C22H35)Br3
_chemical_formula_sum            'C22 H35 Br3 Ti'
_chemical_formula_weight         587.13
_chemical_name_systematic
; 
tribromo-(\h^5^-3,6-di-tert-butyl-9,10,11-trimethyl-bicyclo(6.3.0)undeca-
4-en-8,10-dienyl)-titanium
;
_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                102.23(3)
_cell_angle_beta                 97.71(3)
_cell_angle_gamma                112.32(3)
_cell_formula_units_Z            2
_cell_length_a                   9.621(2)
_cell_length_b                   11.796(2)
_cell_length_c                   12.232(2)
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     1219.2(6)
_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      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3626
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_time  360
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    5.272
_exptl_absorpt_correction_type   'MEAN IMAGING PLATE INTENSITY METHOD'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.895
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_obs          0.0578
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1459
_refine_ls_wR_factor_obs         0.1340
_reflns_number_observed          2206
_reflns_number_total             3626
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            1267-2163.cff
_cod_data_source_block           255
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1219.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102225