Racemic <i>cis</i>-Dichlorobis(2,2,6,6-tetramethyl-3,5-heptanedionato)titanium(IV)
Glidewell, C.; Turner, G. M.; Ferguson, G.; Acta Crystallographica Section C 52 (1996) 11–14; doi:10.1107/S0108270195012224

data_2004336
_publ_section_title
;
 Racemic
 <i>cis</i>-Dichlorobis(2,2,6,6-tetramethyl-3,5-heptanedionato)titanium(IV)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              11
_journal_page_last               14
_journal_paper_doi               10.1107/S0108270195012224
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ti (C11 H19 O2)2 Cl2]'
_chemical_formula_moiety         'C22 H38 Cl2 O4 Ti '
_chemical_formula_sum            'C22 H38 Cl2 O4 Ti'
_chemical_formula_weight         485.32
_chemical_name_systematic
;
Racemic cis-dichlorobis(2,2,6,6-tetramethyl-3,5-heptanedionato)titanium(IV)
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.985(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.028(2)
_cell_length_b                   18.173(3)
_cell_length_c                   18.856(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      12.35
_cell_measurement_theta_min      9.55
_cell_volume                     5644.2(15)
_computing_cell_refinement       'Enraf-Nonius SET4 and CELDIM'
_computing_data_collection       'Enraf-Nonius CAD4 (Enraf-Nonius 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'NRCVAX94, PLATON and PLUTON (Spek, 1994b)'
_computing_publication_material  'NRCVAX94, SHELXL93  and WordPerfect'
_computing_structure_refinement  'NRCVAX94 and SHELXL93'
_computing_structure_solution    'Patterson heavy-atom method'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.1270
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12645
_diffrn_reflns_theta_max         26.9
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.8584
_exptl_absorpt_correction_T_min  0.7521
_exptl_absorpt_correction_type
'empirical, three \y scans at 4\% steps (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'block cut from a larger crystal'
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.339
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.884
_refine_ls_goodness_of_fit_obs   1.376
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL defaults, C-H 0.93--0.96\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         12271
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      0.885
_refine_ls_restrained_S_obs      1.352
_refine_ls_R_factor_all          0.2081
_refine_ls_R_factor_obs          0.0650
_refine_ls_shift/esd_max         0.055
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1090P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2157
_refine_ls_wR_factor_obs         0.1796
_reflns_number_observed          3897
_reflns_number_total             12271
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1297.cif
_cod_data_source_block           9528
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1090P)^2^] 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^)+(0.1090P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5644.1(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004336