Anomalous anthracene arrangement and rare excimer emission in the solid state: transcription and translation of molecular information.
Mizobe, Yuji; Miyata, Mikiji; Hisaki, Ichiro; Hasegawa, Yasuchika; Tohnai, Norimitsu; Organic letters 8 (2006) 4295–4298; doi:10.1021/ol0616440

data_1506170
_publ_section_title
;
 Anomalous anthracene arrangement and rare excimer emission in the solid
 state: transcription and translation of molecular information.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4295
_journal_page_last               4298
_journal_paper_doi               10.1021/ol0616440
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C13 H20 N O2.5 S1.5'
_chemical_formula_weight         278.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.48(1)
_cell_angle_beta                 78.50(1)
_cell_angle_gamma                75.38(1)
_cell_formula_units_Z            2
_cell_length_a                   5.6042(9)
_cell_length_b                   10.207(1)
_cell_length_c                   14.106(2)
_cell_measurement_reflns_used    7602
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.3
_cell_volume                     744.74(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9340
_diffrn_measured_fraction_theta_max 0.9340
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_exptl_absorpt_coefficient_mu    2.570
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.31
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.733
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2366
_refine_ls_R_factor_gt           0.1318
_refine_ls_shift/su_max          0.0019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3250
_reflns_number_gt                1730
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           secBu_thiox2_
_cod_original_cell_volume        744.7(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C13 H20 N O2.50 S1.50 '
_cod_database_code               1506170