Molecular engineering of carbazole–acrylonitrile fluorophores: substituent-dependent optical properties and mechanochromism
Chen, Pengfei; Yin, Yuanye; Ni, Yingyong; Zhu, Huichao; Huang, Jianyan; Yang, Jiaxiang; Yang, Jianjun; Kong, Lin; CrystEngComm 23 (2021) 2289–2296; doi:10.1039/D1CE00012H

data_7242273
_publ_section_title
;
 Molecular engineering of carbazole--acrylonitrile fluorophores:
 substituent-dependent optical properties and mechanochromism
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2289
_journal_page_last               2296
_journal_paper_doi               10.1039/D1CE00012H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C28 H21 Br2 N3'
_chemical_formula_weight         559.30
_chemical_name_systematic        br-kz-br
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-12 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                72.1240(10)
_cell_angle_beta                 81.6730(10)
_cell_angle_gamma                78.3640(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0137(9)
_cell_length_b                   11.6967(13)
_cell_length_c                   13.9362(15)
_cell_measurement_reflns_used    3967
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.61
_cell_volume                     1212.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8697
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    3.363
_exptl_absorpt_correction_T_max  0.5987
_exptl_absorpt_correction_T_min  0.5675
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+1.1037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                3427
_reflns_number_total             4242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce00012h2.cif
_cod_data_source_block           zhu2br1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242273--7242277.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7242273