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_4104524
_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                75.91(2)
_cell_angle_beta                 79.12(2)
_cell_angle_gamma                82.830(17)
_cell_formula_units_Z            2
_cell_length_a                   8.6260(16)
_cell_length_b                   10.283(2)
_cell_length_c                   15.342(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      6.61
_cell_volume                     1291.7(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4805
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'COLORLESS         '
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'BLOCK             '
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.002(4)
_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   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.1053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1928P)^2^+1.1051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3167
_refine_ls_wR_factor_ref         0.3499
_reflns_number_gt                3164
_reflns_number_total             4487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900803d_si_003.cif
_cod_data_source_block           TFB-CN(R)-TFMBE
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4104524