Aggregation-induced emission enhancement and mechanofluorochromic properties of alpha-cyanostilbene functionalized tetraphenyl imidazole derivatives
Yuyang Zhang; Huifang Li; Gaobin Zhang; Xianyun Xu; Lin Kong; Xutang Tao; Yupeng Tian; Jiaxiang Yang; Journal of Materials Chemistry C 4 (2016) 2971–2978; doi:10.1039/C5TC03348A

data_7234642
_publ_section_title
;
 Aggregation-induced emission enhancement and mechanofluorochromic
 properties of alpha-cyanostilbene functionalized tetraphenyl imidazole
 derivatives
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2971
_journal_page_last               2978
_journal_paper_doi               10.1039/C5TC03348A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C48 H34 N4 O'
_chemical_formula_weight         682.79
_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
_cell_angle_alpha                88.198(2)
_cell_angle_beta                 83.699(2)
_cell_angle_gamma                71.647(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8096(14)
_cell_length_b                   14.224(2)
_cell_length_c                   14.627(2)
_cell_measurement_reflns_used    1661
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.20
_cell_volume                     1925.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13810
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9866
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2577
_reflns_number_gt                3239
_reflns_number_total             6708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-2971.cif
_cod_data_source_block           001
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1925.5(5)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7234642