Hexakis(μ-acetato-κ^2^<i>O</i>,<i>O</i>')hexaisopropoxyhexa-μ~3~-oxo-hexatitanium
Sui, Ruohong; Charpentier, P. A.; Rizkalla, A. S.; Jennings, M. C.; Acta Crystallographica Section E 62 (2006) m373–m375; doi:10.1107/S1600536806002492

data_2208124
_publ_section_title
Hexakis(\m-acetato-\k^2^<i>O</i>,<i>O</i>')hexaisopropoxyhexa-\m~3~-oxo-hexatitanium
_journal_coeditor_code           LH6581
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m373
_journal_page_last               m375
_journal_paper_doi               10.1107/S1600536806002492
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ti6 (C2 H3 O2)6 (C3 H7 O)6 O6]'
_chemical_formula_moiety         'C30 H60 O24 Ti6'
_chemical_formula_sum            'C30 H60 O24 Ti6'
_chemical_formula_weight         1092.18
_chemical_name_systematic
;
Hexakis(\m-acetato-\k^2^O,O')hexaisopropoxyhexa-\m~3~-oxo-hexatitanium
;
_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                89.861(8)
_cell_angle_beta                 83.883(6)
_cell_angle_gamma                75.461(7)
_cell_formula_units_Z            2
_cell_length_a                   10.2466(14)
_cell_length_b                   12.2908(12)
_cell_length_c                   20.225(3)
_cell_measurement_reflns_used    20933
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.70
_cell_volume                     2450.7(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.091
_diffrn_reflns_av_sigmaI/netI    0.2163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13625
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7905
_refine_ls_number_restraints     483
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.2350
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0734P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1949
_reflns_number_gt                2994
_reflns_number_total             7905
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6581.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_original_cell_volume        2450.7(5)
_cod_database_code               2208124
_cod_database_fobs_code          2208124