Pillar[5]arene-based [1]rotaxanes with salicylaldimine as the stopper: synthesis, characterization and application in the fluorescence turn-on sensing of Zn<sup>2+</sup> in water.
Ma, Longtao; Tang, Ruowen; Zhou, Youjun; Bei, Jiali; Wang, Yang; Chen, Tingting; Ou, Changjin; Han, Ying; Yan, Chao-Guo; Yao, Yong; Chemical communications (Cambridge, England)  (2022) –; doi:10.1039/d2cc02893j

data_7130365
_publ_section_title
;
 Pillar[5]arene-based [1]rotaxanes with salicylaldimine as the stopper:
 synthesis, characterization and application in the fluorescence turn-on
 sensing of Zn<sup>2+</sup> in water.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc02893j
_journal_year                    2022
_chemical_formula_moiety         'C66 H81 Cl N2 O12'
_chemical_formula_sum            'C66 H81 Cl N2 O12'
_chemical_formula_weight         1129.77
_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-2014/7
_audit_update_record
;
2021-11-05 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                77.570(3)
_cell_angle_beta                 89.492(3)
_cell_angle_gamma                77.501(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2666(11)
_cell_length_b                   14.3343(12)
_cell_length_c                   18.0514(17)
_cell_measurement_reflns_used    8781
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.31
_cell_volume                     3023.8(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_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  0.0699
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42851
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.095
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         11871
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1988
_refine_ls_R_factor_gt           0.0937
_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^)+(0.1295P)^2^+3.4152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5539
_reflns_number_total             11871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02893j2.cif
_cod_data_source_block           ML20210103_a
_cod_database_code               7130365
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              16362
_shelx_hkl_checksum              79152