A π-Conjugated System with Flexibility and Rigidity That Shows Environment-Dependent RGB Luminescence
Chunxue Yuan; Shohei Saito; Cristopher Camacho; Stephan Irle; Ichiro Hisaki; Shigehiro Yamaguchi; Journal of the American Chemical Society 135 (2013) 8842–8845; doi:10.1021/ja404198h

data_4119952
_publ_contact_author_address
'Nagoya University, Furo, Chikusa, Nagoya, Japan'
_publ_contact_author_email
's saito@chem.nagoya-u.ac.jp, yamaguchi@chem.nagoya-u.c.jp'
_publ_contact_author_fax         +81-52-789-5947
_publ_contact_author_name        'Shohei Saito, Shigehiro Yamaguchi'
_publ_contact_author_phone       +81-52-789-2291
_publ_section_title
;
 A \p-Conjugated System with Flexibility and Rigidity That Shows
 Environment-Dependent RGB Luminescence
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8842
_journal_page_last               8845
_journal_paper_doi               10.1021/ja404198h
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C44 H34 N2 O4'
_chemical_formula_sum            'C44 H34 N2 O4'
_chemical_formula_weight         654.73
_chemical_name_common            'Anthraceneimide dimer'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-03-07 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8752(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.67790(10)
_cell_length_b                   12.8530(2)
_cell_length_c                   53.3818(7)
_cell_measurement_reflns_used    17851
_cell_measurement_temperature    123(2)
_cell_volume                     3207.86(9)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD Q315'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Si (111) double crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17851
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0452P)^2^+3.4151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                4690
_reflns_number_total             5037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404198h_si_002_1.cif
_cod_data_source_block           Anthraceneimide_dimer
_cod_original_cell_volume        3207.86(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4119952