Sulfur-bridged tetraphenylethylene AIEgens for deep-blue organic light-emitting diodes
Cai, Yuanjing; Shi, Changsheng; Zhang, Han; Chen, Bin; Samedov, Kerim; Chen, Ming; Wang, Zhiming; Zhao, Zujin; Gu, Xinggui; Ma, Dongge; Qin, Anjun; Tang, Ben Zhong; Journal of Materials Chemistry C 6 (2018) 6534–; doi:10.1039/C8TC01509K

data_7237325
_publ_section_title
;
 Sulfur-bridged tetraphenylethylene AIEgens for deep-blue organic
 light-emitting diodes
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6534
_journal_paper_doi               10.1039/C8TC01509K
_journal_volume                  6
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C50 H32 N2 S'
_chemical_formula_sum            'C50 H32 N2 S'
_chemical_formula_weight         692.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-08-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-03-01 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.856(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2848(6)
_cell_length_b                   9.0120(5)
_cell_length_c                   19.3052(11)
_cell_measurement_reflns_used    1378
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2590
_cell_measurement_theta_min      4.3150
_cell_volume                     1788.39(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_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     44.00 140.00   1.00    5.00    --  110.57 -77.00  30.00   96
  2  \w   -110.00 -11.00   1.00    2.00    --  -40.45 -57.00-150.00   99
  3  \w   -114.00 -15.00   1.00    2.00    --  -40.45 -57.00 150.00   99
  4  \w     37.00 138.00   1.00    5.00    --  110.57 -30.00 -30.00  101
  5  \w     39.00 125.00   1.00    5.00    --  110.57 -30.00-120.00   86
  6  \w     37.00 100.00   1.00    5.00    --  110.57-111.00-150.00   63
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0418894000
_diffrn_orient_matrix_UB_12      -0.0163520000
_diffrn_orient_matrix_UB_13      -0.0770004000
_diffrn_orient_matrix_UB_21      -0.1436778000
_diffrn_orient_matrix_UB_22      -0.0061146000
_diffrn_orient_matrix_UB_23      0.0201834000
_diffrn_orient_matrix_UB_31      -0.0088126000
_diffrn_orient_matrix_UB_32      0.1699474000
_diffrn_orient_matrix_UB_33      -0.0064835000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5324
_diffrn_reflns_point_group_measured_fraction_full 0.624
_diffrn_reflns_point_group_measured_fraction_max 0.622
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.494
_diffrn_reflns_theta_min         4.301
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       needle
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0770P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3366
_reflns_number_total             4010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc01509k2.cif
_cod_data_source_block           cai52a
_cod_original_cell_volume        1788.41(17)
_cod_database_code               7237325
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C48 H40 N2'
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.667
_reflns_odcompleteness_completeness 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C22(H22), C23(H23), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35),
  C38(H38), C39(H39), C40(H40), C41(H41), C52(H52), C53(H53), C55(H55),
 C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C68(H68), C69(H69), C70(H70),
  C71(H71)
;
_shelx_res_checksum              74160
_shelx_hkl_checksum              89802
_olex2_date_sample_data_collection 2017-08-04
_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 1.749
_oxdiff_exptl_absorpt_empirical_full_min 0.591