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_1506171
_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            'C14 H19 N O3 S'
_chemical_formula_weight         281.37
_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                76.31(2)
_cell_angle_beta                 78.81(2)
_cell_angle_gamma                75.28(2)
_cell_formula_units_Z            2
_cell_length_a                   5.554(1)
_cell_length_b                   10.241(2)
_cell_length_c                   13.571(3)
_cell_measurement_reflns_used    5792
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.4
_cell_volume                     717.9(3)
_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    SIR88
_diffrn_measured_fraction_theta_full 0.9134
_diffrn_measured_fraction_theta_max 0.9134
_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  0.072
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
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_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.259
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1886
_refine_ls_R_factor_gt           0.1371
_refine_ls_shift/su_max          0.0047
_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         0.3264
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           ads_secBu_benzene_
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C14 H19 N O3 S '
_cod_database_code               1506171