Shear- and UV-Induced Fluorescence Switching in Stilbenic π-Dimer Crystals Powered by Reversible [2 + 2] Cycloaddition
Jong Won Chung; Youngmin You; Hyun Sue Huh; Byeong-Kwan An; Seong-Jun Yoon; Se Hun Kim; Soon W. Lee; Soo Young Park; Journal of the American Chemical Society 131 (2009) 8163–8172; doi:10.1021/ja900803d

data_4104523
_publ_contact_author_address
; Department of Materials Science & Engineering
  Seoul National University 
  San 56-1 Shillim-Dong Kwanak-Gu
  Seoul 151-744
  Korea  
;
_publ_contact_author_email       parksy@snu.ac.kr
_publ_contact_author_fax         +82-2-886-8331
_publ_contact_author_name        'Prof. Soo Young Park'
_publ_contact_author_phone       +82-2-880-8327
_publ_section_title
;
 Shear- and UV-Induced Fluorescence Switching in Stilbenic \p-Dimer
 Crystals Powered by Reversible [2 + 2] Cycloaddition
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8163
_journal_page_last               8172
_journal_paper_doi               10.1021/ja900803d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C30 H16 F9 N'
_chemical_formula_weight         561.44
_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                74.382(2)
_cell_angle_beta                 81.966(2)
_cell_angle_gamma                84.065(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7256(3)
_cell_length_b                   10.1686(4)
_cell_length_c                   15.1679(5)
_cell_measurement_reflns_used    4290
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.51
_cell_measurement_theta_min      2.36
_cell_volume                     1280.34(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11180
_diffrn_reflns_theta_full        20.51
_diffrn_reflns_theta_max         20.51
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         2564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.1131
_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^)+(0.1796P)^2^+3.5591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3149
_refine_ls_wR_factor_ref         0.3312
_reflns_number_gt                2084
_reflns_number_total             2564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900803d_si_002.cif
_cod_data_source_block           TFB-CN(L)-TFMBE
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4104523