(μ~2~-η^2^-2-<i>tert</i>-Butylethyn-1-yl)(μ~2~-chloro)bis{[bis(η^5^-cyclopentadienyl)dimethylsilane]titanium}
Kooijman, Huub; Hogenbirk, Marijke; Schat, Gerrit; Akkerman, Otto S.; Bickelhaupt, Friedrich; Spek, Anthony L.; Acta Crystallographica Section E 61 (2005) m1329–m1331; doi:10.1107/S1600536805017903

data_2206237
_publ_section_title
(\m~2~-\h^2^-2-<i>tert</i>-Butylethyn-1-yl)(\m~2~-chloro)bis{[bis(\h^5^-cyclopentadienyl)dimethylsilane]titanium}
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1329
_journal_page_last               m1331
_journal_paper_doi               10.1107/S1600536805017903
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ti2 Cl (C6 H9) (C12 H14 Si)2]'
_chemical_formula_moiety         'C30 H37 Cl Si2 Ti2'
_chemical_formula_sum            'C30 H37 Cl Si2 Ti2'
_chemical_formula_weight         584.97
_chemical_name_systematic
;
(\m~2~-chloro)(\m~2~-\h^2^-2-tert-butyl-ethyn-1-yl)-
bis[bis(\h~5~-cyclopentadienyl)dimethylsilane]dititanium(II)
;
_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
_cell_angle_alpha                80.18(2)
_cell_angle_beta                 83.89(3)
_cell_angle_gamma                74.93(3)
_cell_formula_units_Z            2
_cell_length_a                   9.381(4)
_cell_length_b                   11.552(3)
_cell_length_c                   14.120(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.99
_cell_measurement_theta_min      9.90
_cell_volume                     1452.8(9)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'locally modified CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 Turbo'
_diffrn_measurement_method       '\w/2\q scans with \D\w=1.35+0.35 tan \q deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6538
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.773
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.075P)^2^+1.0P] where P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                3134
_reflns_number_total             5250
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6444.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2206237
_cod_database_fobs_code          2206237