Robust Molecular Crystals of Titanium(IV)-oxo-Carboxylate Clusters Showing Water Stability and CO2 Sorption Capability.
Hong, Keunil; Bak, Woojeong; Chun, Hyungphil; Inorganic chemistry 53 (2014) 7288–7293; doi:10.1021/ic500629y

data_4340306
_publ_section_title
;
 Robust Molecular Crystals of Titanium(IV)-oxo-Carboxylate Clusters
 Showing Water Stability and CO2 Sorption Capability.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7288
_journal_page_last               7293
_journal_paper_doi               10.1021/ic500629y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '[Ti6O6(4-tbbz)6(OiPr)6]'
_chemical_formula_sum            'C84 H120 O24 Ti6'
_chemical_formula_weight         1801.20
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.821(3)
_cell_length_b                   21.821(3)
_cell_length_c                   21.821(3)
_cell_measurement_temperature    195(2)
_cell_volume                     10390(2)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.64999
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            122467
_diffrn_reflns_theta_full        31.99
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.9629
_exptl_absorpt_correction_T_min  0.9277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0120(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         7824
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0550
_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^)+(0.1215P)^2^+1.6133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                6119
_reflns_number_total             7824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500629y_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340303--4340306.cif.
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_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               4340306