Bay-substituted perylene bisimide dye with an undistorted planar scaffold and outstanding solid state fluorescence properties
Mei-Jin Lin; Angel J. Jimenez; Christian Burschka; Frank Wurthner; Chem.Commun. 48 (2012) 12050–; doi:10.1039/c2cc36719j

data_7108667
_publ_section_title
;
 Bay-substituted perylene bisimide dye with an undistorted planar scaffold
 and outstanding solid state fluorescence properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              12050
_journal_paper_doi               10.1039/c2cc36719j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C72 H54 N2 O6'
_chemical_formula_sum            'C72 H54 N2 O6'
_chemical_formula_weight         1043.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.209(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3452(15)
_cell_length_b                   17.876(2)
_cell_length_c                   12.6550(15)
_cell_measurement_reflns_used    8044
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.82
_cell_volume                     2707.3(6)
_computing_cell_refinement       Bruker-SAINT
_computing_data_collection       Bruker-SAINT
_computing_data_reduction        Bruker-SAINT
_computing_molecular_graphics    Ortep/Povray
_computing_publication_material  Bruker-SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Bruker-Kappa_Apex2_CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  MONTEL_multi_layer_optics
_diffrn_radiation_source         rotating_anode
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44420
_diffrn_reflns_theta_full        26.82
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5769
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+1.7424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                4560
_reflns_number_total             5769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36719j.txt
_cod_data_source_block           kr677f
_cod_original_cell_volume        2707.4(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7108667