Adjustable Chiral Self-sorting and Self-discriminating Behaviour between Diamond-like Tröger’s Base-linked Cryptands
Chen, Yuan; Qian, Cheng; Zhao, Qian; Cheng, Ming; Dong, Xinran; Zhao, Yue; Jiang, Juli; Wang, Leyong; Chemical Communications  (2019) –; doi:10.1039/C9CC03577J

data_7123687
_publ_section_title
;
 Adjustable Chiral Self-sorting and Self-discriminating Behaviour between
 Diamond-like Tr\"oger&#x2019;s Base-linked Cryptands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03577J
_journal_year                    2019
_chemical_formula_sum            'C29 H35 F3 N2 O10'
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_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-10 deposited with the CCDC.    2019-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                87.221(4)
_cell_angle_beta                 88.432(3)
_cell_angle_gamma                88.271(4)
_cell_formula_units_Z            2
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_cell_length_b                   11.8096(16)
_cell_length_c                   15.178(2)
_cell_measurement_reflns_used    2716
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      2.31
_cell_volume                     1575.8(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10541
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.137
_exptl_absorpt_coefficient_mu    0.111
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5498
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_refine_ls_R_factor_all          0.1163
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_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^)+(0.0748P)^2^+0.3851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3249
_reflns_number_total             5498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03577j2.cif
_cod_data_source_block           20181225wly_0m_a_sq
_cod_database_code               7123687
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              11153
_shelx_fab_checksum              84513