Photonic Logic Gates Based on Control of FRET by a Solvatochromic Perylene Bisimide
Yongjun Li; Haiyan Zheng; Yuliang Li; Shu Wang; Ziyu Wu; Peng Liu; Zengqiang Gao; Huibiao Liu; Daoben Zhu; Journal of Organic Chemistry 72 (2007) 2878–2885; doi:10.1021/jo0624748

data_4022804
_publ_section_title
;
 Photonic Logic Gates Based on Control of FRET by a
 Solvatochromic Perylene Bisimide
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2878
_journal_page_last               2885
_journal_paper_doi               10.1021/jo0624748
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C57 H47 Cl9 N2 O4'
_chemical_formula_weight         1143.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.064(2)
_cell_length_b                   38.215(8)
_cell_length_c                   12.976(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5310.8(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MARCCD 165 detector'
_diffrn_measurement_method       'oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'synchrotron X-ray (3W1A beamline of BSRF)'
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4255
_diffrn_reflns_theta_full        24.37
_diffrn_reflns_theta_max         24.37
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.8582
_exptl_crystal_colour            'salmon pink'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0040(15)
_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   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0936
_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^)+(0.3500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3288
_refine_ls_wR_factor_ref         0.3481
_reflns_number_gt                3614
_reflns_number_total             4255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0624748si20061203_121346.cif
_cod_data_source_block           aa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4022804