Manipulating the positions of CH⋯N in acceptors of pyrimidine–pyridine hybrids for highly efficient sky-blue thermally activated delayed fluorescent OLEDs
Zhang, Qing; Sun, Shuaiqiang; Lv, Xialei; Liu, Wei; Zeng, Hongxia; Guo, Runda; Ye, Shaofeng; Leng, Panpan; Xiang, Songpo; Wang, Lei; Materials Chemistry Frontiers 2 (2018) 2054–; doi:10.1039/C8QM00382C

data_1554232
_publ_section_title
;
 Manipulating the positions of CH&#x22EF;N in acceptors of
 pyrimidine--pyridine hybrids for highly efficient sky-blue thermally
 activated delayed fluorescent OLEDs
;
_journal_issue                   11
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              2054
_journal_paper_doi               10.1039/C8QM00382C
_journal_volume                  2
_journal_year                    2018
_chemical_formula_moiety         'C46 H32 N4'
_chemical_formula_sum            'C46 H32 N4'
_chemical_formula_weight         640.75
_chemical_name_common            DPAc-6PyPM
_chemical_name_systematic        DPAc-6PyPM
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2017-10-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-07-25 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                97.675(2)
_cell_angle_beta                 91.130(2)
_cell_angle_gamma                109.359(2)
_cell_formula_units_Z            2
_cell_length_a                   9.36291(19)
_cell_length_b                   10.3424(3)
_cell_length_c                   18.1892(5)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      73.7190
_cell_measurement_theta_min      4.8610
_cell_volume                     1643.02(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_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    -31.00  29.00   0.50    0.50    --    0.00 -82.00 120.00  120
  2  \w    -31.00  24.00   0.50    0.50    --    0.00 -82.00-120.00  110
  3  \w    -27.00  29.00   0.50    0.50    --    0.00 -82.00 -60.00  112
  4  \w    -45.00  12.00   0.50    0.50    --    0.00 -77.00-180.00  114
  5  \w     -7.00  22.00   0.50    0.50    --    0.00 -82.00  30.00   58
  6  \w      5.00  94.00   0.50    0.50    --   94.60 -61.00-120.00  178
  7  \w      5.00  59.00   0.50    0.50    --   94.60 -61.00 120.00  108
  8  \w     13.00  98.00   0.50    0.50    --   94.60 -82.00-120.00  170
  9  \w     83.00 108.00   0.50    0.50    --   94.60 -82.00 -90.00   50
 10  \w     79.00 115.00   0.50    0.50    --   94.60 -61.00 -30.00   72
 11  \w     13.00  65.00   0.50    0.50    --   94.60 -61.00-180.00  104
 12  \w      6.00 126.00   0.50    0.50    --   94.60 -82.00 -30.00  240
 13  \w      6.00  76.00   0.50    0.50    --   94.60 -61.00 -30.00  140
 14  \w     96.00 126.00   0.50    0.50    --   94.60 -82.00  30.00   60
 15  \w     98.00 183.00   0.50    0.50    --   94.60  30.00-180.00  170
 16  \w     37.00 116.00   0.50    0.50    --   94.60 -82.00 120.00  158
 17  \w     49.00  75.00   0.50    0.50    --   94.60 -82.00-180.00   52
 18  \w     88.00 113.00   0.50    0.50    --   94.60 -82.00-180.00   50
 19  \w     88.00 115.00   0.50    0.50    --   94.60  82.00  60.00   54
 20  \w    123.00 158.00   0.50    0.50    --   94.60  82.00  60.00   70
 21  \w      6.00 108.00   0.50    0.50    --   94.60 -30.00 -30.00  204
 22  \w     93.00 141.00   0.50    0.50    --   94.60  82.00 -90.00   96
 23  \w      5.00 108.00   0.50    0.50    --   94.60 -30.00  60.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0466444000
_diffrn_orient_matrix_UB_12      0.0021615000
_diffrn_orient_matrix_UB_13      0.0819730000
_diffrn_orient_matrix_UB_21      0.1636295000
_diffrn_orient_matrix_UB_22      0.0180273000
_diffrn_orient_matrix_UB_23      -0.0205403000
_diffrn_orient_matrix_UB_31      0.0400988000
_diffrn_orient_matrix_UB_32      0.1586167000
_diffrn_orient_matrix_UB_33      0.0140225000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17289
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.051
_diffrn_reflns_theta_min         2.457
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+1.1835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5813
_reflns_number_total             6446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qm00382c2.cif
_cod_data_source_block           20170929-5
_cod_original_cell_volume        1643.03(8)
_cod_database_code               1554232
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_res_checksum              51122
_shelx_hkl_checksum              10296
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.091
_oxdiff_exptl_absorpt_empirical_full_min 0.420