Aromatic hydrocarbon macrocycles for highly efficient organic light-emitting devices with single-layer architectures
Xue, Jing Yang; Izumi, Tomoo; Yoshii, Asami; Ikemoto, Koki; Koretsune, Takashi; Akashi, Ryosuke; Arita, Ryotaro; Taka, Hideo; Kita, Hiroshi; Sato, Sota; Isobe, Hiroyuki; Chem. Sci. 7 (2016) 896–; doi:10.1039/C5SC03807C

data_1540496
_publ_section_title
;
 Aromatic hydrocarbon macrocycles for highly efficient organic
 light-emitting devices with single-layer architectures
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              896
_journal_paper_doi               10.1039/C5SC03807C
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C49 H42'
_chemical_formula_sum            'C49 H42'
_chemical_formula_weight         630.83
_chemical_name_systematic        7Me-[7]CMP
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
;
2015-03-19 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.026(6)
_cell_length_b                   7.5010(15)
_cell_length_c                   33.242(7)
_cell_measurement_reflns_used    4880
_cell_measurement_temperature    100(2)
_cell_volume                     6992(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       'SPring-8 BSS'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
'1.00 degrees, 5 sec, detector distance 100.00 mm'
_diffrn_measurement_device_type  'CCD MX225HE (Rayonix)'
_diffrn_measurement_method       'oscillation method, \w scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'SPring-8 BL26B2 bending magnet beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            16620
_diffrn_reflns_theta_full        24.64
_diffrn_reflns_theta_max         24.64
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9993
_exptl_absorpt_correction_T_min  0.9926
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0720
_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^)+(0.1473P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                3446
_reflns_number_total             4846
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5sc03807c2.cif
_cod_data_source_block           7Me-[7]CMP
_cod_depositor_comments
'Adding full bibliography for 1540494--1540499.cif.'
_cod_original_cell_volume        6992(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1540496