Reversible and hydrogen bonding-assisted piezochromic luminescence for solid-state tetraaryl-buta-1,3-diene
Ting Han; Yijia Zhang; Xiao Feng; Zhengguo Lin; Bin Tong; Jianbing Shi; Junge Zhi; Yuping Dong; Chem.Commun. 49 (2013) 7049–; doi:10.1039/c3cc42644k

data_7109562
_publ_section_title
;
 Reversible and hydrogen bonding-assisted piezochromic luminescence for
 solid-state tetraaryl-buta-1,3-diene
;
_journal_name_full               Chem.Commun.
_journal_page_first              7049
_journal_paper_doi               10.1039/c3cc42644k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C19 H19 N0 O3'
_chemical_formula_weight         295.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                94.621(7)
_cell_angle_beta                 94.116(7)
_cell_angle_gamma                97.738(6)
_cell_formula_units_Z            2
_cell_length_a                   6.1724(5)
_cell_length_b                   7.5580(7)
_cell_length_c                   17.4798(17)
_cell_measurement_temperature    296(2)
_cell_volume                     802.58(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            517
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         6.24
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.9023
_exptl_absorpt_correction_T_min  0.8584
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         247
_refine_ls_number_restraints     471
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0885
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2780
_refine_ls_wR_factor_ref         0.2815
_reflns_number_gt                230
_reflns_number_total             247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42644k.txt
_cod_data_source_block           1
_cod_original_cell_volume        802.57(13)
_cod_database_code               7109562