Diiodobis(η^5^-trimethylsilylcyclopentadienyl)titanium(IV)
Drew, M. G. B.; Delgado, E.; Hernandez, E.; Baker, P. K.; Mansilla, N.; Acta Crystallographica Section C 52 (1996) 2168–2170; doi:10.1107/S0108270196006221

data_2005345
_publ_section_title
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 Diiodobis(\h^5^-trimethylsilylcyclopentadienyl)titanium(IV)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2168
_journal_page_last               2170
_journal_paper_doi               10.1107/S0108270196006221
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ti I2 (C8 H13 Si)2]'
_chemical_formula_structural     'C16 H26 I2 Si2 Ti'
_chemical_formula_sum            'C16 H26 I2 Si2 Ti'
_chemical_formula_weight         576.27
_chemical_name_systematic
Bis(\h^5-trimethylsilylcyclopentadienyl)-diiodo-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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.36(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.440(9)
_cell_length_b                   7.205(9)
_cell_length_c                   22.388(9)
_cell_measurement_reflns_used    775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2166(3)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    'PLATON (Spek,1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2\% intervals, counting time 2 min'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2284
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.35
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type
'empirical from \DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.856
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.609
_refine_ls_goodness_of_fit_obs   0.563
_refine_ls_hydrogen_treatment    ' H atoms riding with U(H) = 1.2U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.609
_refine_ls_restrained_S_obs      0.563
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_obs          0.0653
_refine_ls_shift/esd_max         -0.031
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2921P)^2^+99.5474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2789
_refine_ls_wR_factor_obs         0.1948
_reflns_number_observed          858
_reflns_number_total             1516
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1088.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.2921P)^2^+99.5474P] 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^)+(0.2921P)^2^+99.5474P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C16 H26 I2  Si2 Ti'
_cod_database_code               2005345