Piezofluorochromism and morphology of a new aggregation-induced emission compound derived from tetraphenylethylene and carbazole
Zhou, Xie; Li, Haiyin; Chi, Zhenguo; Zhang, Xiqi; Zhang, Jianyong; Xu, Bingjia; Zhang, Yi; Liu, Siwei; Xu, Jiarui; New Journal of Chemistry 36 (2012) 685–; doi:10.1039/c1nj20782b

data_7052843
_publ_section_title
;
 Piezofluorochromism and morphology of a new aggregation-induced emission
 compound derived from tetraphenylethylene and carbazole
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              685
_journal_paper_doi               10.1039/c1nj20782b
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C127.5 H84 Cl N4 O0.8'
_chemical_formula_weight         1720.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                81.814(3)
_cell_angle_beta                 84.930(3)
_cell_angle_gamma                69.902(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0164(17)
_cell_length_b                   11.8961(18)
_cell_length_c                   18.841(3)
_cell_measurement_temperature    110(2)
_cell_volume                     2293.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19213
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         9791
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0581
_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^)+(0.1123P)^2^+0.3039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1972
_reflns_number_gt                5861
_reflns_number_total             9791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20782b.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C127.50 H84 Cl N4 O0.80'
_cod_database_code               7052843