Sky-blue thermally activated delayed fluorescence material employing a diphenylethyne acceptor for organic light-emitting diodes
He, Zuozheng; Cai, Xinyi; Wang, Zhiheng; Li, Yunchuan; Xu, Zhida; Liu, Kunkun; Chen, Dongcheng; Su, Shi-Jian; Journal of Materials Chemistry C 6 (2018) 36–; doi:10.1039/C7TC02763J

data_7236863
_publ_section_title
;
 Sky-blue thermally activated delayed fluorescence material employing a
 diphenylethyne acceptor for organic light-emitting diodes
;
_journal_issue                   1
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              36
_journal_paper_doi               10.1039/C7TC02763J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C44 H36 N2'
_chemical_formula_sum            'C44 H36 N2'
_chemical_formula_weight         592.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-06-14 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.337(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3224(7)
_cell_length_b                   21.5654(17)
_cell_length_c                   8.0810(5)
_cell_measurement_reflns_used    3969
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.4610
_cell_measurement_theta_min      4.0680
_cell_volume                     1598.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.11a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.11a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.11a (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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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     -9.00  27.00   0.50    0.50    --    5.00  38.00  60.00   72
  2  \w     53.00  94.00   0.50    0.50    --    5.00  38.00  60.00   82
  3  \w    -59.00  -9.00   0.50    0.50    --  -45.20  72.00   0.00  100
  4  \w    -76.00 -46.00   0.50    0.50    -- -100.10  72.00   0.00   60
  5  \w    -91.00 -11.00   0.50    0.50    -- -100.10  57.00  90.00  160
  6  \w    -93.00 -68.00   0.50    0.50    -- -100.10  72.00 120.00   50
  7  \w   -110.00 -81.00   0.50    0.50    -- -100.10  72.00   0.00   58
  8  \w   -105.00 -11.00   0.50    0.50    -- -100.10  72.00  30.00  188
  9  \w   -105.00 -79.00   0.50    0.50    -- -100.10  72.00  60.00   52
 10  \w    -97.00 -11.00   0.50    0.50    -- -100.10  72.00  90.00  172
 11  \w   -115.00 -65.00   0.50    0.50    --  -45.20 -38.00  60.00  100
 12  \w    -69.00 -38.00   0.50    0.50    --  -45.20 -72.00 -30.00   62
 13  \w   -112.00 -11.00   0.50    0.50    -- -100.10  19.00 -90.00  202
 14  \w   -114.00 -65.00   0.50    0.50    -- -100.10  57.00   0.00   98
 15  \w   -109.00 -13.00   0.50    0.50    -- -100.10  19.00  30.00  192
 16  \w   -121.00 -90.00   0.50    0.50    -- -100.10 -57.00-120.00   62
 17  \w   -135.00 -88.00   0.50    0.50    --  -45.20 -72.00 -30.00   94
 18  \w   -172.00-133.00   0.50    0.50    -- -100.10 -57.00-120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0454785000
_diffrn_orient_matrix_UB_12      -0.0680388000
_diffrn_orient_matrix_UB_13      0.0312097000
_diffrn_orient_matrix_UB_21      0.1613457000
_diffrn_orient_matrix_UB_22      0.0202214000
_diffrn_orient_matrix_UB_23      0.0390820000
_diffrn_orient_matrix_UB_31      -0.0098879000
_diffrn_orient_matrix_UB_32      0.0071692000
_diffrn_orient_matrix_UB_33      0.1872434000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8858
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         4.100
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.11a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0513P)^2^+0.4962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2460
_reflns_number_total             2813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc02763j2.cif
_cod_data_source_block           y-3-2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7236863
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 98.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C003(H003), C007(H007), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E),
 C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L)
2.b Idealised Me refined as rotating group:
 C00M(H00A,H00G,H00M), C00N(H00N,H00O,H00P)
;
_shelx_res_checksum              79235
_shelx_hkl_checksum              59991
_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 1.342
_oxdiff_exptl_absorpt_empirical_full_min 0.486