Tetraphenylethylene embedded [15]paracyclophane: AIEgen and macrocycle merged novel supramolecular hosts used for sensing Ni2+ ions
Wang, Kaiya; Huang, Xingyi; Mohan, Makesh; Zhang, Kaituo; Zuo, Minzan; Shen, Yuhong; Zhao, Yue; Niemeyer, Jochen; Hu, Xiao-Yu; Chemical Communications  (2022) –; doi:10.1039/D2CC01491B

data_7130011
_publ_section_title
;
 Tetraphenylethylene embedded [15]paracyclophane: AIEgen and macrocycle
 merged novel supramolecular hosts used for sensing Ni2+ ions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01491B
_journal_year                    2022
_chemical_formula_sum            'C48 H38'
_chemical_formula_weight         614.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc27nqd1
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.3510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7412(4)
_cell_length_b                   9.4283(3)
_cell_length_c                   16.2155(5)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      53.89
_cell_measurement_theta_min      3.82
_cell_volume                     1780.30(10)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15832
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.927
_diffrn_reflns_theta_min         2.390
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 2187 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.8(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0535P)^2^+0.1354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.815
_reflns_Friedel_fraction_max     0.806
_reflns_number_gt                5499
_reflns_number_total             5921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc01491b3.cif
_cod_data_source_block           a_a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7130011
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              57499
_shelx_hkl_checksum              96546