Alkoxy-position effects on piezofluorochromism and aggregation-induced emission of 9,10-bis(alkoxystyryl)anthracenes
Wei Liu; Yalong Wang; Mingxiao Sun; Deteng Zhang; Meng Zheng; Wenjun Yang; Chem.Commun. 49 (2013) 6042–; doi:10.1039/c3cc42636j

data_7109420
_publ_section_title
;
 Alkoxy-position effects on piezofluorochromism and aggregation-induced
 emission of 9,10-bis(alkoxystyryl)anthracenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              6042
_journal_paper_doi               10.1039/c3cc42636j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C36 H34 O2'
_chemical_formula_sum            'C36 H34 O2'
_chemical_formula_weight         498.63
_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                74.64(3)
_cell_angle_beta                 81.57(3)
_cell_angle_gamma                77.00(3)
_cell_formula_units_Z            1
_cell_length_a                   5.4269(11)
_cell_length_b                   8.9384(18)
_cell_length_c                   14.968(3)
_cell_measurement_temperature    291(2)
_cell_volume                     679.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5374
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.9639
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0445
_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^)+(0.1031P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                1603
_reflns_number_total             2391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42636j.txt
_cod_data_source_block           ywj-7
_cod_original_cell_volume        679.3(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109420