Enantiomeric disorder in racemic <i>cis</i>-dichlorobis(pentane-2,4-dionato)titanium(IV)
Ferguson, George; Glidewell, Christopher; .; Acta Crystallographica Section C 57 (2001) 264–265; doi:10.1107/S0108270100019181

data_2011826
_publ_section_title
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 Enantiomeric disorder in racemic
 <i>cis</i>-dichlorobis(pentane-2,4-dionato)titanium(IV)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              264
_journal_page_last               265
_journal_paper_doi               10.1107/S0108270100019181
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ti (C5 H7 O2 )2  Cl2 ]'
_chemical_formula_moiety         'C10 H14 Cl2 O4 Ti'
_chemical_formula_sum            'C10 H14 Cl2 O4 Ti'
_chemical_formula_weight         317.01
_chemical_name_systematic
;
Racemic cis-dichlorobis(pentane-2,4-dionato)titanium(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.507(6)
_cell_angle_beta                 78.790(11)
_cell_angle_gamma                63.308(11)
_cell_formula_units_Z            2
_cell_length_a                   7.764(3)
_cell_length_b                   7.8810(15)
_cell_length_c                   13.0470(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      15.8
_cell_volume                     695.5(3)
_computing_cell_refinement       'SET4 and  CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'SHELXL97  and WordPerfect'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0
_diffrn_reflns_av_sigmaI/netI    .1358
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3012
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        'no decay, variation 0.4'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .998
_exptl_absorpt_correction_T_max  .8254
_exptl_absorpt_correction_T_min  .6910
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSCOR in NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .345
_refine_diff_density_min         -.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3012
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      .944
_refine_ls_R_factor_all          .1571
_refine_ls_R_factor_gt           .0529
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0894P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1709
_reflns_number_gt                1283
_reflns_number_total             3012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1440.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 
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_cod_database_code               2011826