Rational design of red AIEgens with a new core structure from non-emissive heteroaromatics.
Chen, Ming; Hu, Xianglong; Liu, Junkai; Li, Baixue; Leung, Nelson L. C.; Viglianti, Lucia; Cheung, Tsz Shing; Sung, Herman H. Y.; Kwok, Ryan T. K.; Williams, Ian D.; Qin, Anjun; Lam, Jacky W. Y.; Tang, Ben Zhong; Chemical science 9 (2018) 7829–7834; doi:10.1039/c8sc02810a

data_1549818
_publ_section_title
;
 Rational design of red AIEgens with a new core structure from
 non-emissive heteroaromatics.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              7829
_journal_page_last               7834
_journal_paper_doi               10.1039/c8sc02810a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C34 H22 N4'
_chemical_formula_sum            'C34 H22 N4'
_chemical_formula_weight         486.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2018-02-06 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                87.644(5)
_cell_angle_beta                 77.477(6)
_cell_angle_gamma                89.901(5)
_cell_formula_units_Z            1
_cell_length_a                   5.7720(4)
_cell_length_b                   9.9613(6)
_cell_length_c                   10.8529(8)
_cell_measurement_reflns_used    1643
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.2170
_cell_measurement_theta_min      5.9680
_cell_volume                     608.63(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
  1 omega   37.00  122.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000  120.0000 85

  2 omega  -49.00   31.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.4453   37.0000   90.0000 80

  3 omega  -71.00   27.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.4453   77.0000  -60.0000 98

  4 omega  -69.00   34.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.4453   57.0000 -180.0000 103

  5 omega   35.00   87.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  150.0000 52

  6 omega   35.00   88.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   30.0000 53

  7 omega   81.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  -60.0000 97

  8 omega   80.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000 -150.0000 98

  9 omega   39.00   79.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -180.0000 40

 10 omega   36.00   76.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -90.0000 40

 11 omega   39.00  122.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000  -90.0000 83

 12 omega   33.00   84.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -60.0000 51

 13 omega   33.00  102.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -150.0000 69
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1606893000
_diffrn_orient_matrix_UB_12      -0.0541618000
_diffrn_orient_matrix_UB_13      0.0867668000
_diffrn_orient_matrix_UB_21      0.1447591000
_diffrn_orient_matrix_UB_22      -0.0785589000
_diffrn_orient_matrix_UB_23      -0.1098060000
_diffrn_orient_matrix_UB_31      0.1672722000
_diffrn_orient_matrix_UB_32      0.1218799000
_diffrn_orient_matrix_UB_33      -0.0399321000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3152
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.990
_diffrn_reflns_theta_min         4.176
_diffrn_source                   '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    0.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0830P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1874
_reflns_number_total             2102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02810a2.cif
_cod_data_source_block           cming6cult
_cod_depositor_comments
'Adding full bibliography for 1549817--1549818.cif.'
_cod_database_code               1549818
_chemical_oxdiff_formula         'ph6 N4'
_reflns_odcompleteness_completeness 98.42
_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:
 C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26)
;
_shelx_res_checksum              98505
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-08-22
_olex2_submission_special_instructions 'No special instructions were received'