Bio-inspired AIE pillar[5]arene probe with multiple binding sites to discriminate alkanediamines
Zhou, Yibin; Tang, Hao; Li, Zhao-Hui; Xu, Linxian; Wang, Lingyun; Cao, Derong; Chemical Communications  (2021) –; doi:10.1039/D1CC05153A

data_7129180
_publ_section_title
;
 Bio-inspired AIE pillar[5]arene probe with multiple binding sites to
 discriminate alkanediamines
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05153A
_journal_year                    2021
_chemical_formula_sum            'C69 H67 N3 O13 S'
_chemical_formula_weight         1178.31
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-08-31 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                75.891(2)
_cell_angle_beta                 82.879(2)
_cell_angle_gamma                68.192(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7652(9)
_cell_length_b                   16.0114(13)
_cell_length_c                   16.5435(12)
_cell_measurement_reflns_used    6168
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      51.896
_cell_measurement_theta_min      5.082
_cell_volume                     3042.5(4)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.997
_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  0.1088
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56680
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.085
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         10699
_refine_ls_number_restraints     598
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.0932
_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^)+(0.0443P)^2^+5.8170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5107
_reflns_number_total             10699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05153a2.cif
_cod_data_source_block           mo_dd20011_0m
_cod_database_code               7129180
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2013-4
_shelx_res_checksum              37093