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_4003379
_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_formula_sum            'C402 H369.75 Mn7 N42 O72 Ti8'
_chemical_formula_weight         7708.93
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.3620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.6285(5)
_cell_length_b                   69.9968(10)
_cell_length_c                   23.6539(3)
_cell_measurement_reflns_used    37875
_cell_measurement_temperature    100
_cell_measurement_theta_max      51.6270
_cell_measurement_theta_min      3.9450
_cell_volume                     58027.9(14)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -70
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            149557
_diffrn_reflns_theta_full        51.71
_diffrn_reflns_theta_max         51.71
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16011
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_platon_squeeze_details
;
;
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3995
_refine_ls_number_reflns         62635
_refine_ls_number_restraints     4331
_refine_ls_restrained_S_all      6.288
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3469
_refine_ls_wR_factor_ref         0.3840
_reflns_number_gt                39582
_reflns_number_total             62635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8b03174_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4003379