Fullerene-like Polyoxotitanium Cage with High Solution Stability.
Gao, Mei-Yan; Wang, Fei; Gu, Zhi-Gang; Zhang, De-Xiang; Zhang, Lei; Zhang, Jian; Journal of the American Chemical Society 138 (2016) 2556–2559; doi:10.1021/jacs.6b00613

data_4130132
_publ_section_title
;
 Fullerene-like Polyoxotitanium Cage with High Solution Stability.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2556
_journal_page_last               2559
_journal_paper_doi               10.1021/jacs.6b00613
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C0 H0 O228 Ti84'
_chemical_formula_sum            'C0 H0 O228 Ti84'
_chemical_formula_weight         7671.60
_space_group_crystal_system      cubic
_space_group_IT_number           202
_space_group_name_Hall           '-F 2 2 3'
_space_group_name_H-M_alt        'F m -3'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.8960(7)
_cell_length_b                   29.8960(7)
_cell_length_c                   29.8960(7)
_cell_measurement_reflns_used    1355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      61.4970
_cell_measurement_theta_min      5.9070
_cell_volume                     26720.2(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1400
_diffrn_reflns_av_unetI/netI     0.1755
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4928
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.458
_diffrn_reflns_theta_min         4.182
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14601
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_description       block
_exptl_crystal_F_000             7344
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.527
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         2251
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.1244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1936P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3063
_refine_ls_wR_factor_ref         0.3480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                992
_reflns_number_total             2251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b00613_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        26720.2(19)
_cod_database_code               4130132
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.419
_shelx_res_checksum              11379
_shelx_hkl_checksum              83012