Remarkable pressure-induced emission enhancement based on intermolecular charge transfer in halogen bond-driven dual-component co-crystals.
Li, Aisen; Wang, Jing; Liu, Yingjie; Xu, Shuping; Chu, Ning; Geng, Yijia; Li, Bao; Xu, Bin; Cui, Haining; Xu, Weiqing; Physical chemistry chemical physics : PCCP 20 (2018) 30297–30303; doi:10.1039/c8cp06363j

data_7231869
_publ_section_title
;
 Remarkable pressure-induced emission enhancement based on intermolecular
 charge transfer in halogen bond-driven dual-component co-crystals.
;
_journal_issue                   48
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              30297
_journal_page_last               30303
_journal_paper_doi               10.1039/c8cp06363j
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '2(C6 F5 I), (C10 H8 N2)'
_chemical_formula_sum            'C22 H8 F10 I2 N2'
_chemical_formula_weight         744.10
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc20rw0p
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-26 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.2450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   14.9092(5)
_cell_measurement_reflns_used    8046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      3.57
_cell_volume                     1146.50(7)
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_collection       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.846
_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  0.0294
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_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.849
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.839
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+1.5057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2555
_reflns_number_total             3624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp06363j2.cif
_cod_data_source_block           mo_LAS_2_0m
_cod_depositor_comments
'Adding full bibliography for 7231866--7231869.cif.'
_cod_database_code               7231869
_shelx_shelxl_version_number     2014/7
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