A two-component molecular hybrid with enhanced emission characteristics and mechanoresponsive luminescence properties
Liu, Jian-Jun; Xia, Shu-Biao; Liu, Teng; Liu, Jia-Ming; Cheng, Fei-Xiang; CrystEngComm 23 (2021) 4320–4326; doi:10.1039/D1CE00465D

data_7242789
_publ_section_title
;
 A two-component molecular hybrid with enhanced emission characteristics
 and mechanoresponsive luminescence properties
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4320
_journal_page_last               4326
_journal_paper_doi               10.1039/D1CE00465D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C26 H14 N6 O6, 2(C7 H8 O)'
_chemical_formula_sum            'C40 H30 N6 O8'
_chemical_formula_weight         722.70
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-06 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.053(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   25.248(19)
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_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 0.983
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_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             752
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_exptl_crystal_size_min          0.16
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0836
_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^)+(0.1800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1777
_reflns_number_total             2905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00465d2.cif
_cod_data_source_block           C1
_cod_depositor_comments
'Adding full bibliography for 7242788--7242789.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242789
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              34401
_shelx_hkl_checksum              6566