Diversified AIE and mechanochromic luminescence based on carbazole derivatives decorated dicyanovinyl groups: Effects of Substitution Site and Molecular Packing
Wang, Kai; Xiao, Hui; Qian, Li; Han, Mingxi; Wu, Xianfeng; Guo, Zhiyong; Zhan, Hongbing; CrystEngComm  (2020) –; doi:10.1039/C9CE01958H

data_7239917
_publ_section_title
;
 Diversified AIE and mechanochromic luminescence based on carbazole
 derivatives decorated dicyanovinyl groups: Effects of Substitution Site
 and Molecular Packing
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01958H
_journal_year                    2020
_chemical_formula_moiety         'C50 H28 N6'
_chemical_formula_sum            'C50 H28 N6'
_chemical_formula_weight         712.78
_chemical_melting_point          ?
_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
_audit_update_record
;
2019-07-23 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                95.994(2)
_cell_angle_beta                 98.595(2)
_cell_angle_gamma                99.932(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7183(12)
_cell_length_b                   13.8384(16)
_cell_length_c                   14.7191(17)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.828
_cell_measurement_theta_min      1.412
_cell_volume                     2107.2(4)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.1060
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15233
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.828
_diffrn_reflns_theta_min         1.412
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0884
_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^)+(0.1657P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2545
_refine_ls_wR_factor_ref         0.2818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5219
_reflns_number_total             9948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01958h2.cif
_cod_data_source_block           o2_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7239917
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014-1
_shelx_res_checksum              2745