High Performance Oxygen-bridged N-shaped Semiconductors with Stabilized Crystal Phase and Blue Luminescence
Mitsui, Chikahiko; Tanaka, Yuji; Tanaka, Shota; Yamagishi, Masakazu; Nakahara, Katsumasa; Yano, Masafumi; Sato, Hiroyasu; Yamano, Akihito; Matsui, Hiroyuki; Takeya, Jun; Okamoto, Toshihiro; RSC Adv.  (2016) –; doi:10.1039/C6RA00922K

data_7224474
_publ_section_title
;
 High Performance Oxygen-bridged N-shaped Semiconductors with Stabilized
 Crystal Phase and Blue Luminescence
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA00922K
_journal_year                    2016
_chemical_formula_moiety         'C46 H54 O2'
_chemical_formula_sum            'C46 H54 O2'
_chemical_formula_weight         638.93
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-05-10 deposited with the CCDC.
2016-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.3950(5)
_cell_length_b                   5.8775(4)
_cell_length_c                   80.760(6)
_cell_measurement_reflns_used    5135
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      3.29
_cell_volume                     3510.2(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID 191R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_limit_l_min       -86
_diffrn_reflns_number            36598
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1384.00
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1394P)^2^+1.8513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3051
_reflns_number_gt                1821
_reflns_number_total             3204
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ra00922k2.cif
_cod_data_source_block           C10-DNBDF-NW
_cod_database_code               7224474