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_7130012
_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_moiety         'C70 H56'
_chemical_formula_sum            'C70 H56'
_chemical_formula_weight         897.14
_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_date             2020-09-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                91.781(3)
_cell_angle_beta                 90.797(3)
_cell_angle_gamma                99.727(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0998(10)
_cell_length_b                   12.6272(12)
_cell_length_c                   17.4091(13)
_cell_measurement_reflns_used    3214
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.526
_cell_measurement_theta_min      2.443
_cell_volume                     2619.9(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_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  0.0838
_diffrn_reflns_av_unetI/netI     0.1265
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24807
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         1.980
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.8505.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.0778
_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^)+(0.0919P)^2^+0.0089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5189
_reflns_number_total             11975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc01491b3.cif
_cod_data_source_block           a_sq
_cod_database_code               7130012
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.992
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C64(H64A,H64B), C29(H29A,H29B), C8(H8A,H8B), C22(H22A,H22B), C50(H50A,H50B),
 C43(H43A,H43B), C57(H57A,H57B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C7(H7), C69(H69), C70(H70), C66(H66), C42(H42), C6(H6), C41(H41),
 C31(H31), C34(H34), C24(H24), C25(H25), C35(H35), C32(H32), C27(H27), C38(H38),
  C3(H3), C18(H18), C28(H28), C14(H14), C13(H13), C20(H20), C56(H56), C21(H21),
 C39(H39), C17(H17), C10(H10), C45(H45), C62(H62), C55(H55), C60(H60), C49(H49),
  C4(H4), C48(H48), C46(H46), C63(H63), C59(H59), C52(H52), C53(H53), C11(H11)
;
_shelx_res_checksum              5365
_shelx_hkl_checksum              14048
_shelx_fab_checksum              97300
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'