Synthesis and aggregation-induced emission properties of pyridine and pyridinium analogues of tetraphenylethylene
Gabr, Moustafa T.; Pigge, F. Christopher; RSC Advances 5 (2015) 90226–; doi:10.1039/C5RA18724A

data_7236005
_publ_section_title
;
 Synthesis and aggregation-induced emission properties of pyridine and
 pyridinium analogues of tetraphenylethylene
;
_journal_issue                   110
_journal_name_full               'RSC Advances'
_journal_page_first              90226
_journal_paper_doi               10.1039/C5RA18724A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C24 H18 N2'
_chemical_formula_weight         334.40
_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
;
2015-09-02 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                68.944(5)
_cell_angle_beta                 80.486(5)
_cell_angle_gamma                86.159(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0727(9)
_cell_length_b                   9.4508(9)
_cell_length_c                   11.5627(12)
_cell_measurement_reflns_used    3799
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.00
_cell_volume                     912.48(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  Enraf-Nonius
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7909
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.9837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'colorless irregular prism'
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.240(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0956P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                2351
_reflns_number_total             4294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra18724a2.cif
_cod_data_source_block           fcp1516-3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7236005