Supramolecular enantiomeric and structural differentiation of amino acid derivatives with achiral pillar[5]arene homologs.
Ji, Jiecheng; Li, Yizhou; Xiao, Chao; Cheng, Guo; Luo, Kui; Gong, Qiyong; Zhou, Dayang; Chruma, Jason J.; Wu, Wanhua; Yang, Cheng; Chemical communications (Cambridge, England) 56 (2020) 161–164; doi:10.1039/c9cc08541f

data_7125635
_publ_section_title
;
 Supramolecular enantiomeric and structural differentiation of amino acid
 derivatives with achiral pillar[5]arene homologs.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              161
_journal_page_last               164
_journal_paper_doi               10.1039/c9cc08541f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C101 H158 N2 O10'
_chemical_formula_sum            'C101 H158 N2 O10'
_chemical_formula_weight         1560.37
_chemical_name_systematic        H6-1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-11-21 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                112.176(8)
_cell_angle_beta                 96.805(7)
_cell_angle_gamma                98.937(7)
_cell_formula_units_Z            2
_cell_length_a                   12.4095(4)
_cell_length_b                   20.4957(6)
_cell_length_c                   21.0073(15)
_cell_measurement_reflns_used    14050
_cell_measurement_temperature    123
_cell_measurement_theta_max      67.78
_cell_measurement_theta_min      3.67
_cell_volume                     4795.2(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID 191R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_Laue_measured_fraction_full 0.987
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            93405
_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_max         68.253
_diffrn_reflns_theta_min         3.675
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_exptl_absorpt_coefficient_mu    0.525
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.081
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_exptl_crystal_description       block
_exptl_crystal_F_000             1716.00
_exptl_crystal_size_max          0.504
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_refine_diff_density_max         0.42
_refine_diff_density_min         -0.39
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_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         17328
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1109P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6161
_reflns_number_total             17328
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           170417H6
_cod_depositor_comments
'Adding full bibliography for 7125634--7125637.cif.'
_cod_database_code               7125635
_shelxl_version_number           2014/6
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