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_4126910
_publ_section_title
;
 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         '0.5(Cl16 Cs16 O132 S12 Ti24)'
_chemical_formula_sum            'Cl8 Cs8 O66 S6 Ti12'
_chemical_formula_weight         3170.04
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2017-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.254(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.909(3)
_cell_length_b                   17.333(4)
_cell_length_c                   20.456(4)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.675
_cell_measurement_theta_min      2.361
_cell_volume                     4757.9(18)
_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      173.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39290
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.698
_diffrn_reflns_theta_min         1.518
_exptl_absorpt_coefficient_mu    4.410
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_refine_diff_density_max         8.087
_refine_diff_density_min         -3.791
_refine_diff_density_rms         0.576
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         11074
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.1522
_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^)+(0.1304P)^2^+692.5139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3659
_refine_ls_wR_factor_ref         0.3821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8731
_reflns_number_total             11074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b10565_si_011.cif
_cod_data_source_block           p21c_pl
_cod_database_code               4126910
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Cs4) \\sim Ueq, Uanis(Cs0A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
 Fixed Sof: Cs0A(0.5) Cs3(0.5) Cs4(0.25) Cs5(0.75)
;
_shelx_res_checksum              57940
_shelx_hkl_checksum              92615
_olex2_submission_special_instructions 'No special instructions were received'