A novel carbazole derivative containing fluorobenzene unit: aggregation-induced fluorescence emission, polymorphism, mechanochromism and non-reversible thermo-stimulus fluorescence
Zhu, Huichao; Weng, Shiyin; Zhang, Hong; Yu, Haizhu; Kong, Lin; Zhong, Yulin; Tian, Yupeng; Yang, Jiaxiang; CrystEngComm 20 (2018) 2772–; doi:10.1039/C8CE00025E

data_7230394
_publ_section_title
;
 A novel carbazole derivative containing fluorobenzene unit:
 aggregation-induced fluorescence emission, polymorphism, mechanochromism
 and non-reversible thermo-stimulus fluorescence
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              2772
_journal_paper_doi               10.1039/C8CE00025E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C28 H22 F N3'
_chemical_formula_weight         419.48
_chemical_name_systematic        3O
_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_creation_method           SHELXL-2014
_audit_update_record
;
2017-09-25 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.522(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.758(5)
_cell_length_b                   14.223(5)
_cell_length_c                   12.808(5)
_cell_measurement_reflns_used    5747
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.61
_cell_volume                     2319.7(15)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16199
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.599
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       bulk
_exptl_crystal_F_000             880
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4073
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.253
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_refine_ls_R_factor_gt           0.0879
_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^)+(0.1732P)^2^+1.7233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2700
_refine_ls_wR_factor_ref         0.2873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3229
_reflns_number_total             4073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00025e2.cif
_cod_data_source_block           A
_cod_depositor_comments
'Adding full bibliography for 7230393--7230394.cif.'
_cod_original_cell_volume        2319.8(14)
_cod_database_code               7230394
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2014-3
_shelx_res_checksum              60710