μ-Oxo-bis{dichlorido[η^5^-2,3,4,5-tetramethyl-1-(4-methylphenyl)cyclopentadienyl]titanium(IV)}
Wu, Qiao-Lin; Su, Qing; Ye, Ling; Li, Bao; Mu, Ying; Acta Crystallographica Section E 63 (2007) m1158–m1159; doi:10.1107/S1600536807012585

data_2213043
_publ_section_title
\m-Oxo-bis{dichlorido[\h^5^-2,3,4,5-tetramethyl-1-(4-methylphenyl)cyclopentadienyl]titanium(IV)}
_journal_coeditor_code           TK2146
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1158
_journal_page_last               m1159
_journal_paper_doi               10.1107/S1600536807012585
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ti2 (C16 H19)2 Cl4 O]'
_chemical_formula_moiety         'C32 H38 Cl4 O Ti2'
_chemical_formula_sum            'C32 H38 Cl4 O Ti2'
_chemical_formula_weight         676.22
_chemical_name_systematic
;
\m-Oxo-bis{dichlorido[\h^5^-2,3,4,5-tetramethyl-1-(4-
methylphenyl)cyclopentadienyl]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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.61(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.268(8)
_cell_length_b                   13.459(5)
_cell_length_c                   15.019(7)
_cell_measurement_reflns_used    12659
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      55.0
_cell_measurement_theta_min      6.1
_cell_volume                     3278(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC Rigaku, 2002)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15845
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.23
_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     182
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                3009
_reflns_number_total             3747
_reflns_threshold_expression     I>\2s(I)
_cod_data_source_file            tk2146.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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213043
_cod_database_fobs_code          2213043