Non-conjugated fluorescent molecular cages of salicylaldehyde-based tri-Schiff bases: AIE, enantiomers, mechanochromism, anion hosts/probes, and cell imaging properties
Zhang, Xiaohong; Shi, Jun; Shen, Guangyu; Gou, Fei; Cheng, Jinghui; Zhou, Xiangge; Xiang, Haifeng; Materials Chemistry Frontiers 1 (2017) 1041–; doi:10.1039/C7QM00097A

data_1553668
_publ_section_title
;
 Non-conjugated fluorescent molecular cages of salicylaldehyde-based
 tri-Schiff bases: AIE, enantiomers, mechanochromism, anion hosts/probes,
 and cell imaging properties
;
_journal_issue                   6
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1041
_journal_paper_doi               10.1039/C7QM00097A
_journal_volume                  1
_journal_year                    2017
_chemical_formula_moiety         'C27 H30 N4 O3'
_chemical_formula_sum            'C27 H30 N4 O3'
_chemical_formula_weight         458.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-09-18 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.783(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8325(10)
_cell_length_b                   11.2257(10)
_cell_length_c                   22.882(2)
_cell_measurement_reflns_used    3920
_cell_measurement_temperature    292.76(15)
_cell_measurement_theta_max      26.3330
_cell_measurement_theta_min      3.6400
_cell_volume                     2496.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.76(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -9.00  100.00   1.0000    5.6900
omega____ theta____ kappa____ phi______ frames
    -       25.8970   57.0000  -60.0000 109

  2 omega  -48.00   61.00   1.0000    5.6900
omega____ theta____ kappa____ phi______ frames
    -       25.8970  -57.0000  120.0000 109

  3 omega   35.00  116.00   1.0000    5.6900
omega____ theta____ kappa____ phi______ frames
    -       25.8970  178.0000  -30.0000 81

  4 omega  -20.00   26.00   1.0000    5.6900
omega____ theta____ kappa____ phi______ frames
    -      -26.8345  -99.0000  -90.0000 46

  5 omega  -20.00   26.00   1.0000    5.6900
omega____ theta____ kappa____ phi______ frames
    -      -26.8345  -99.0000   60.0000 46

  6 omega  -54.00   -4.00   1.0000    5.6900
omega____ theta____ kappa____ phi______ frames
    -       25.8970  -38.0000  -60.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0242989000
_diffrn_orient_matrix_UB_12      0.0545330000
_diffrn_orient_matrix_UB_13      -0.0134722000
_diffrn_orient_matrix_UB_21      0.0673262000
_diffrn_orient_matrix_UB_22      0.0240410000
_diffrn_orient_matrix_UB_23      0.0060049000
_diffrn_orient_matrix_UB_31      0.0137728000
_diffrn_orient_matrix_UB_32      -0.0212310000
_diffrn_orient_matrix_UB_33      -0.0276900000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15165
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.477
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5097
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0795
_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^)+(0.0990P)^2^+0.2170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.2045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3332
_reflns_number_total             5097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qm00097a2.cif
_cod_data_source_block           zxg-zxh-01
_cod_database_code               1553668
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid bond restraints
 C00G, C00J
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C00G \\sim C00J: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.001
4.a Secondary CH2 refined with riding coordinates:
 C00K(H00a,H00b), C00N(H00c,H00g), C00O(H00h,H00k), C00P(H00n,H00o), C00T(H00p,
 H00t), C00U(H00u,H00v)
4.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00D(H00D), C00E(H00E), C00F(H00F), C00I(H00I), C00J(H00J),
 C00L(H00L), C00M(H00M), C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00w),
 C00W(H00x), C00X(H00y), C00Y(H00z)
4.c Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002), O003(H003)
;
_shelx_res_checksum              13277
_shelx_hkl_checksum              76710
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-04-26
_olex2_submission_special_instructions 'No special instructions were received'