Efficient Blue and Yellow Organic Light-Emitting Diodes Enabled by Aggregation-Induced Emission.
Venkatramaiah, N.; Kumar, G. Dinesh; Chandrasekaran, Yogesh; Ganduri, Ramesh; Patil, Satish; ACS applied materials & interfaces 10 (2018) 3838–3847; doi:10.1021/acsami.7b11025

data_4514373
_publ_section_title
;
 Efficient Blue and Yellow Organic Light-Emitting Diodes Enabled by
 Aggregation-Induced Emission.
;
_journal_issue                   4
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              3838
_journal_page_last               3847
_journal_paper_doi               10.1021/acsami.7b11025
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C50 H44 N3 O2'
_chemical_formula_sum            'C50 H44 N3 O2'
_chemical_formula_weight         718.88
_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
_audit_creation_date             2016-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.286(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8060(9)
_cell_length_b                   15.6384(13)
_cell_length_c                   27.2005(19)
_cell_measurement_reflns_used    5286
_cell_measurement_temperature    108(13)
_cell_measurement_theta_max      24.8180
_cell_measurement_theta_min      2.6290
_cell_volume                     3696.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      108(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0419
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -81.00 -15.00   1.00   18.00    --  -17.24 -57.00  30.00   66
  2  \w    -86.00 -49.00   1.00   18.00    --  -17.24 -57.00   0.00   37
  3  \w    -71.00 -39.00   1.00   18.00    --  -17.24-179.00   0.00   32
  4  \w    -84.00  -1.00   1.00   18.00    --  -17.24 -57.00 -60.00   83
  5  \w    -90.00 -35.00   1.00   18.00    --  -17.24-179.00  90.00   55
  6  \w    -53.00 -27.00   1.00   18.00    --  -17.24 -77.00  30.00   26
  7  \w    -15.00  11.00   1.00   18.00    --  -17.24 -77.00  30.00   26
  8  \w    -12.00  14.00   1.00   18.00    --  -17.24 -83.00-139.00   26
  9  \w      4.00  86.00   1.00   18.00    --   21.46  57.00 -60.00   82
 10  \w    -19.00  61.00   1.00   18.00    --   21.46 -99.00-180.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0535729000
_diffrn_orient_matrix_UB_12      -0.0336726000
_diffrn_orient_matrix_UB_13      -0.0066366000
_diffrn_orient_matrix_UB_21      -0.0511157000
_diffrn_orient_matrix_UB_22      0.0195121000
_diffrn_orient_matrix_UB_23      0.0143736000
_diffrn_orient_matrix_UB_31      -0.0342840000
_diffrn_orient_matrix_UB_32      0.0231954000
_diffrn_orient_matrix_UB_33      -0.0211902000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.577
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       plate
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1622P)^2^+5.0476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2683
_refine_ls_wR_factor_ref         0.2982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4452
_reflns_number_total             6524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b11025_si_002.cif
_cod_data_source_block           cbzmi-di6-red
_cod_depositor_comments
'Adding full bibliography for 4514373--4514374.cif.'
_cod_original_cell_volume        3696.7(5)
_cod_database_code               4514373
_chemical_oxdiff_formula         'C H N O'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C42(H01D)
2.b Secondary CH2 refined with riding coordinates:
 C41(H01A,H01B), C44(H6A,H6B), C45(H3AA,H3AB), C47(H1AA,H1AB), C48(H2AA,H2AB),
 C50(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C33(H009), C26(H00C), C29(H00J), C36(H00K), C30(H00M), C32(H00N), C27(H00P),
 C23(H00Q), C22(H00R), C2(H00S), C35(H00T), C20(H00U), C14(H00V), C21(H00X),
 C17(H010), C11(H011), C15(H012), C3(H013), C5(H014), C4(H016), C16(H017),
 C10(H018), C9(H019), C8(H01C), C43(H0AA)
2.d Idealised Me refined as rotating group:
 C46(H4A,H4B,H4C), C49(H1A,H1B,H1C)
;
_shelx_res_checksum              59001
_shelx_hkl_checksum              68264
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.312
_oxdiff_exptl_absorpt_empirical_full_min 0.874