Chiroptical property of TPE triangular macrocycle crown ethers from propeller-like chirality induced by chiral acids
Qiao, Wei-Guo; Xiong, Jia-Bin; Yuan, Ying-Xue; Zhang, Hong-Chao; Yang, Dong; Liu, Minghua; Zheng, Yan-Song; Journal of Materials Chemistry C 6 (2018) 3427–; doi:10.1039/C7TC05759H

data_7237061
_publ_section_title
;
 Chiroptical property of TPE triangular macrocycle crown ethers from
 propeller-like chirality induced by chiral acids
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3427
_journal_paper_doi               10.1039/C7TC05759H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C114 H108 O18, 3(C H Cl3), 5(C2 H3 N)'
_chemical_formula_sum            'C127 H126 Cl9 N5 O18'
_chemical_formula_weight         2329.37
_chemical_name_systematic        'TPE TriMacrocycle'
_chemical_properties_physical    Efflorescent
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-04 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                102.480(2)
_cell_angle_beta                 91.023(2)
_cell_angle_gamma                97.659(3)
_cell_formula_units_Z            2
_cell_length_a                   14.8602(13)
_cell_length_b                   19.5839(17)
_cell_length_c                   22.2821(18)
_cell_measurement_reflns_used    6229
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.02
_cell_measurement_theta_min      2.88
_cell_volume                     6267.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0638
_diffrn_reflns_av_unetI/netI     0.1335
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42559
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.774
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.956
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0026(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         22066
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.421
_refine_ls_R_factor_all          0.2594
_refine_ls_R_factor_gt           0.1456
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3782
_refine_ls_wR_factor_ref         0.4488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9688
_reflns_number_total             22066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc05759h2.cif
_cod_data_source_block           zys20170505_0m
_cod_original_cell_volume        6267.5(9)
_cod_database_code               7237061
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              15218