[(η^5^-C~5~<i>R</i>~5~)TiCl~2~(η^5^-C~5~H~4~SiMe~2~)]~2~O·<i>n</i>CH~2~Cl~2~ (<i>R</i> = H, Me; <i>n</i> = 1, 0)
Grimmond, Brian J.; Corey, Joyce Y.; Rath, Nigam P.; Acta Crystallographica Section C 56 (2000) 53–55; doi:10.1107/S0108270199012718

data_2010505
_publ_section_title
;[(\h^5^-C~5~<i>R</i>~5~)TiCl~2~(\h^5^-C~5~H~4~SiMe~2~)]~2~O&#x00B7;<i>n</i>CH~2~Cl~2~
 (<i>R</i> = H, Me; <i>n</i> = 1, 0)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              53
_journal_page_last               55
_journal_paper_doi               10.1107/S0108270199012718
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ti Cl2 (C5 H5) (C7 H10 Si)]2 O , C H2 Cl2'
_chemical_formula_moiety         'C24 H30 Cl4 O Si2 Ti2 , C1 H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl6 O Si2 Ti2'
_chemical_formula_weight         713.19
_chemical_name_systematic
;
[m-1,2(h^5^)-1,3-dicyclopentadienyl-1,1,3,3-tetramethyldisiloxanyl]
bis[dichloro(h^5^-cyclopentadienyl)titanium] dichloromethane solvate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6494(2)
_cell_length_b                   12.8573(2)
_cell_length_c                   18.4995(3)
_cell_measurement_reflns_used    4922
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     3150.44(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997a)'
_computing_data_reduction        'SAINT (Bruker, 1997a)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1999)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .13
_diffrn_reflns_av_sigmaI/netI    .095
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27882
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.11
_exptl_absorpt_correction_T_max  .90
_exptl_absorpt_correction_T_min  .67
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .10
_refine_diff_density_max         .77
_refine_diff_density_min         -.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          .146
_refine_ls_R_factor_gt           .070
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0647P)^2^+10.5834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .179
_reflns_number_gt                2810
_reflns_number_total             4950
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1495.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 

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 
;
_cod_original_cell_volume        3150.44(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010505