Straightforward intra/intermolecular cyclization to AIE-active cyclic TPE: selectively distinguishing benzaldehyde and a temperature sensor
Zhang, Mei; Lu, Liping; Yang, Guoliang; Mo, Xiaofeng; Luo, Shunyin; Irfan, Majeed; Zeng, Zhuo; New Journal of Chemistry 47 (2023) 5915–5921; doi:10.1039/D3NJ00390F

data_7062303
_publ_section_title
;
 Straightforward intra/intermolecular cyclization to AIE-active cyclic
 TPE: selectively distinguishing benzaldehyde and a temperature sensor
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5915
_journal_page_last               5921
_journal_paper_doi               10.1039/D3NJ00390F
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_sum            'C70 H46 F24 O6'
_chemical_formula_weight         1439.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-10-14 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.082(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.274(3)
_cell_length_b                   9.8162(8)
_cell_length_c                   25.246(2)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      54.347
_cell_measurement_theta_min      5.930
_cell_volume                     6146.8(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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0683
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44874
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.592
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
; 
 Flack x determined using 3502 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         11058
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0543P)^2^+1.3108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.854
_reflns_Friedel_fraction_max     0.835
_reflns_number_gt                9154
_reflns_number_total             11058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00390f2.cif
_cod_data_source_block           mo_d8v21928_0m
_cod_depositor_comments
'Adding full bibliography for 7062302--7062303.cif.'
_cod_original_cell_volume        6146.8(9)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7062303
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2013-4
_shelx_res_checksum              69161