Proton-Triggered Hypsochromic Luminescence in 1,1′-(2,5-Distyryl-1,4-phenylene) Dipiperidine
Chen, Jinlong; Ma, Suqian; Zhang, Jibo; Wang, Lijuan; Ye, Ling; Li, Bao; Xu, Bin; Tian, Wenjing; The Journal of Physical Chemistry Letters 5 (2014) 2781–; doi:10.1021/jz501383d

data_8000208
_publ_section_title
;
 Proton-Triggered Hypsochromic Luminescence in
 1,1&#x2032;-(2,5-Distyryl-1,4-phenylene) Dipiperidine
;
_journal_issue                   16
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              2781
_journal_paper_doi               10.1021/jz501383d
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C32 H36 N2'
_chemical_formula_sum            'C32 H36 N2'
_chemical_formula_weight         448.63
_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                83.36(4)
_cell_angle_beta                 79.79(3)
_cell_angle_gamma                73.78(3)
_cell_formula_units_Z            1
_cell_length_a                   6.202(5)
_cell_length_b                   8.602(8)
_cell_length_c                   12.334(12)
_cell_measurement_reflns_used    5031
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.09
_cell_volume                     620.3(10)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w 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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6107
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_correction_T_min  0.9654
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0850P)^2^+0.0105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                2065
_reflns_number_total             2801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz501383d_si_002.cif
_cod_data_source_block           dpd0909
_cod_depositor_comments          'Adding full bibliography for 8000208.cif.'
_cod_original_cell_volume        620.3(9)
_cod_database_code               8000208