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_7237372
_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_sum            'C38 H20 F8 N2 O6'
_chemical_formula_weight         752.56
_chemical_melting_point          530.15
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-09 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                63.940(3)
_cell_angle_beta                 77.306(3)
_cell_angle_gamma                80.095(3)
_cell_formula_units_Z            1
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_cell_length_b                   9.3436(16)
_cell_length_c                   10.5310(18)
_cell_measurement_reflns_used    1133
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.45
_cell_volume                     801.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.986
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_diffrn_reflns_limit_l_max       12
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_diffrn_reflns_number            4307
_diffrn_reflns_point_group_measured_fraction_full 0.986
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.182
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             382
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3 and CH3OH'
_exptl_crystal_size_max          0.250
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_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.197
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_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0654P)^2^+0.1632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1918
_reflns_number_total             2952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc02444h2.cif
_cod_data_source_block           1
_cod_database_code               7237372
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              50410
_shelx_hkl_checksum              37676