Piezochromic luminescence of AIE-active molecular co-crystals: tunable multiple hydrogen bonding and molecular packing
Lu, Bo; Zhang, Yujian; Yang, Xiaogang; Wang, Kai; Zou, Bo; Yan, Dongpeng; Journal of Materials Chemistry C 6 (2018) 9660–; doi:10.1039/C8TC02444H

data_7237371
_publ_section_title
;
 Piezochromic luminescence of AIE-active molecular co-crystals: tunable
 multiple hydrogen bonding and molecular packing
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9660
_journal_paper_doi               10.1039/C8TC02444H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '5(C6 H2 F4 O2), 2(C12 H8 N)'
_chemical_formula_sum            'C54 H26 F20 N2 O10'
_chemical_formula_weight         1242.77
_chemical_melting_point          431.15
_chemical_properties_physical    Light-sensitive
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-10-26
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2018-05-09 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                88.67(2)
_cell_angle_beta                 88.29(2)
_cell_angle_gamma                85.06(2)
_cell_formula_units_Z            1
_cell_length_a                   6.0315(17)
_cell_length_b                   7.416(2)
_cell_length_c                   26.164(7)
_cell_measurement_reflns_used    1426
_cell_measurement_temperature    102.2
_cell_measurement_theta_max      29.5838
_cell_measurement_theta_min      2.8709
_cell_volume                     1165.2(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      102.2
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -22.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2918  -99.0000  169.0000 44

  2 omega  -32.00   -6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2918   99.0000   96.0000 26

  3 omega  -16.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4480  -99.0000  -96.0000 54

  4 omega   28.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4480  -99.0000  -10.0000 27

  5 omega  -46.00  -13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4480  -37.0000 -180.0000 33

  6 omega   -1.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4480   37.0000  120.0000 89

  7 omega  -48.00   28.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4480  -37.0000  -60.0000 76
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0411314000
_diffrn_orient_matrix_UB_12      0.0637173000
_diffrn_orient_matrix_UB_13      -0.0187675000
_diffrn_orient_matrix_UB_21      0.0845129000
_diffrn_orient_matrix_UB_22      -0.0334965000
_diffrn_orient_matrix_UB_23      -0.0174970000
_diffrn_orient_matrix_UB_31      -0.0709838000
_diffrn_orient_matrix_UB_32      -0.0632927000
_diffrn_orient_matrix_UB_33      -0.0087506000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8188
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3 and CH3OH'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                2810
_reflns_number_total             4578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc02444h2.cif
_cod_data_source_block           exp_3540
_cod_original_cell_volume        1165.3(6)
_cod_database_code               7237371
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32