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_1553670
_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         'C30 H34 N4 O6'
_chemical_formula_sum            'C30 H34 N4 O6'
_chemical_formula_weight         546.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-09
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.29545(12)
_cell_length_b                   15.9502(4)
_cell_length_c                   28.8235(7)
_cell_measurement_reflns_used    3410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.5750
_cell_measurement_theta_min      8.1560
_cell_volume                     2894.27(12)
_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_temperature      293(2)
_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 0.986
_diffrn_measurement_details
;
  1 omega   20.00  104.00   1.0000    3.5200
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000   30.0000 84

  2 omega   20.00  104.00   1.0000    3.5200
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000   60.0000 84

  3 omega   23.00   90.00   1.0000    3.5200
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000   90.0000 67

  4 omega    1.00   75.00   1.0000    3.5200
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000  120.0000 74

  5 omega   38.00   91.00   1.0000   14.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

  6 omega   40.00   98.00   1.0000   14.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58

  7 omega   38.00   91.00   1.0000   14.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

  8 omega   40.00   98.00   1.0000   14.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 58

  9 omega   39.00  109.00   1.0000   14.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

 10 omega   40.00   97.00   1.0000   14.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 57

 11 omega   53.00   87.00   1.0000   14.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 34
;
_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      0.0715273000
_diffrn_orient_matrix_UB_12      -0.0852044000
_diffrn_orient_matrix_UB_13      0.0198593000
_diffrn_orient_matrix_UB_21      -0.0742730000
_diffrn_orient_matrix_UB_22      -0.0437927000
_diffrn_orient_matrix_UB_23      -0.0447718000
_diffrn_orient_matrix_UB_31      0.2219944000
_diffrn_orient_matrix_UB_32      0.0127700000
_diffrn_orient_matrix_UB_33      -0.0212766000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            9429
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.517
_diffrn_reflns_theta_min         5.756
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28952
_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    1.254
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 1652 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0576
_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^)+(0.1064P)^2^+0.0689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1640
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_full    0.911
_reflns_Friedel_fraction_max     0.868
_reflns_number_gt                4829
_reflns_number_total             5372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qm00097a2.cif
_cod_data_source_block           zxg-zxh-2
_cod_original_cell_volume        2894.28(12)
_cod_database_code               1553670
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C00O
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C00O: within 2A with sigma of 0.007 and sigma for terminal atoms of 0.001
4. Others
 Sof(C0)=Sof(H0)=1-FVAR(1)
 Sof(C013)=Sof(H013)=FVAR(1)
 Sof(C2A)=Sof(H2AA)=1-FVAR(2)
 Sof(C2)=Sof(H2A)=FVAR(2)
 Sof(N1A)=1-FVAR(3)
 Sof(N1)=FVAR(3)
 Sof(C3A)=Sof(H3A)=1-FVAR(4)
 Sof(C3)=Sof(H2B)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00M(H00C,H00D), C00O(H00E,H00H), C00P(H00I,H00L)
5.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00J(H00J), C00K(H00K), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C013(H013), C0(H0),
  C2A(H2AA), C3A(H3A)
5.c Idealised Me refined as rotating group:
 C00U(H00M,H00N,H00O), C00X(H00P,H00U,H00W), C012(H01A,H01B,H01C)
5.d Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002), O009(H009)
;
_shelx_res_checksum              99081
_shelx_hkl_checksum              77736
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-05-06
_olex2_submission_special_instructions 'No special instructions were received'