Highly selective recognition of the Al(ClO4)3 molecule by a mono-pyrene substituted thiacalix[4]arene chemosensor
Jin, Zongwen; Zhao, Jiang-Lin; Xuan, Shuguang; Chen, Yan; Chen, Kai; Redshaw, Carl; Chemical Communications  (2022) –; doi:10.1039/D2CC01609E

data_7130023
_publ_section_title
;
 Highly selective recognition of the Al(ClO4)3 molecule by a mono-pyrene
 substituted thiacalix[4]arene chemosensor
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01609E
_journal_year                    2022
_chemical_formula_sum            'C61 H62 Cl3 N3 O4 S4'
_chemical_formula_weight         1135.72
_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-2018/3
_audit_update_record
;
2021-12-20 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                78.706(7)
_cell_angle_beta                 82.726(7)
_cell_angle_gamma                74.748(7)
_cell_formula_units_Z            2
_cell_length_a                   13.168(3)
_cell_length_b                   15.978(4)
_cell_length_c                   17.170(4)
_cell_measurement_reflns_used    7865
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.43
_cell_volume                     3407.0(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0369
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23041
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.332
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       lump
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.338
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         11906
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+12.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8025
_reflns_number_total             11906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc01609e2.cif
_cod_data_source_block           shelx
_cod_database_code               7130023
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              60249
_platon_squeeze_void_probe_radius 1.20