Optical Resolution of the Water-Soluble Ti4(embonate)6 Cages for Enantioselective Recognition of Chiral Drugs
He, Yan-Ping; Yuan, Lv-Bing; Song, Jin-Shuai; Chen, Guang-Hui; Lin, Qipu; Li, Chunsen; Zhang, Lei; Zhang, Jian; Chemistry of Materials 30 (2018) 7769–; doi:10.1021/acs.chemmater.8b03174

data_4003380
_publ_section_title
;
 Optical Resolution of the Water-Soluble Ti4(embonate)6 Cages for
 Enantioselective Recognition of Chiral Drugs
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7769
_journal_paper_doi               10.1021/acs.chemmater.8b03174
_journal_volume                  30
_journal_year                    2018
_chemical_absolute_configuration rm
_chemical_formula_sum            'C174 H144 Mn2 N12 O36 Ti4'
_chemical_formula_weight         3280.48
_space_group_crystal_system      cubic
_space_group_IT_number           210
_space_group_name_Hall           'F 4d 2 3'
_space_group_name_H-M_alt        'F 41 3 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.6620(14)
_cell_length_b                   47.6620(14)
_cell_length_c                   47.6620(14)
_cell_measurement_reflns_used    2537
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.7750
_cell_measurement_theta_min      4.5340
_cell_volume                     108272(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.610
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       none
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.610
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            12736
_diffrn_reflns_point_group_measured_fraction_full 0.596
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         51.345
_diffrn_reflns_theta_min         3.710
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             13584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         4880
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0716
_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^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1944
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    0.576
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                1850
_reflns_number_total             4880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b03174_si_003.cif
_cod_data_source_block           a
_cod_original_cell_volume        108272(10)
_cod_original_sg_symbol_H-M      F4132
_cod_database_code               4003380
_shelxl_version_number           2014-3
_shelx_res_checksum              65895
_shelx_hkl_checksum              74773