Elucidation of Anthracene Arrangement for Excimer Emission at Ambient Conditions
Sugino, Misa; Araki, Yusuke; Hatanaka, Keisuke; Hisaki, Ichiro; Miyata, Mikiji; Tohnai, Norimitsu; Crystal Growth & Design 13 (2013) 4986–; doi:10.1021/cg401166v

data_4510778
_publ_section_title
;
 Elucidation of Anthracene Arrangement for Excimer Emission at Ambient
 Conditions
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4986
_journal_paper_doi               10.1021/cg401166v
_journal_volume                  13
_journal_year                    2013
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C26 H22 Cl2 N2'
_chemical_formula_sum            'C26 H22 Cl2 N2'
_chemical_formula_weight         433.38
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.1459(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.8562(2)
_cell_length_b                   8.03220(10)
_cell_length_c                   14.1325(3)
_cell_measurement_reflns_used    9109
_cell_measurement_temperature    153
_cell_volume                     1204.76(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       Unknown
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'CCD Q315(ADSC)'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2974
_diffrn_reflns_theta_full        32.25
_diffrn_reflns_theta_max         32.25
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             452.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.54
_refine_diff_density_min         -0.79
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.12(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2974
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.1173
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3859
_reflns_number_gt                2842
_reflns_number_total             2974
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            938214.cif
_cod_data_source_block           Template_texray.inf
_cod_database_code               4510778