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_1540498
_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         'C63 H54'
_chemical_formula_sum            'C63 H54'
_chemical_formula_weight         811.12
_chemical_name_systematic        9Me-[9]CMP
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-03-19 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.502(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   22.263(2)
_cell_length_b                   7.4477(8)
_cell_length_c                   28.978(3)
_cell_measurement_reflns_used    4162
_cell_measurement_temperature    93
_cell_measurement_theta_max      74.40
_cell_measurement_theta_min      25.80
_cell_volume                     4529.1(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            89912
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        74.650
_diffrn_reflns_theta_max         74.650
_diffrn_reflns_theta_min         4.213
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1090P)^2^+1.0451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                7561
_reflns_number_total             8924
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5sc03807c2.cif
_cod_data_source_block           9Me-[9]CMP
_cod_depositor_comments
'Adding full bibliography for 1540494--1540499.cif.'
_cod_database_code               1540498