Titanium-Oxide Host Clusters with Exchangeable Guests.
Zhang, Guanyun; Li, Wenyun; Liu, Caiyun; Jia, Jiong; Tung, Chen-Ho; Wang, Yifeng; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b10565

data_4126915
_publ_section_title
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 Titanium-Oxide Host Clusters with Exchangeable Guests.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10565
_journal_year                    2017
_chemical_formula_moiety         'Br2 Cs4 O73 S8 Ti12, 5(O)'
_chemical_formula_sum            'Br2 Cs4 O83 S8 Ti12'
_chemical_formula_weight         2850.74
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2017-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                69.897(3)
_cell_angle_beta                 72.364(3)
_cell_angle_gamma                67.624(3)
_cell_formula_units_Z            2
_cell_length_a                   13.5076(6)
_cell_length_b                   16.1427(8)
_cell_length_c                   21.3336(10)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.595
_cell_measurement_theta_min      2.493
_cell_volume                     3959.3(3)
_computing_cell_refinement       'SAINT V8.30C (?, 2016)'
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54456
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         2.493
_exptl_absorpt_coefficient_mu    4.303
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_description       block
_exptl_crystal_F_000             2692
_refine_diff_density_max         17.997
_refine_diff_density_min         -7.383
_refine_diff_density_rms         0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.792
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         18143
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.795
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.1497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4247
_refine_ls_wR_factor_ref         0.4491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13359
_reflns_number_total             18143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b10565_si_012.cif
_cod_data_source_block           p-1_sqd
_cod_database_code               4126915
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
S3 \\sim O2BA \\sim O17 \\sim O23 \\sim O24: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
2. Others
 Fixed Sof: Cs3(0.8) Cs4(0.2) Br2(0.4) Br3(0.4) Br4(0.2)
;
_shelx_res_checksum              86822
_shelx_hkl_checksum              57646
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20