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_1549817
_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         'C10 H6 N4, 0.5(H4 O2)'
_chemical_formula_sum            'C10 H8 N4 O'
_chemical_formula_weight         200.20
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2018-02-05 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.599(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.7576(5)
_cell_length_b                   14.4280(16)
_cell_length_c                   9.4611(11)
_cell_measurement_reflns_used    672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4334
_cell_measurement_theta_min      3.5672
_cell_volume                     504.18(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0559174000
_diffrn_orient_matrix_UB_12      -0.0468024000
_diffrn_orient_matrix_UB_13      -0.0028016000
_diffrn_orient_matrix_UB_21      0.0327074000
_diffrn_orient_matrix_UB_22      -0.0021176000
_diffrn_orient_matrix_UB_23      0.0762068000
_diffrn_orient_matrix_UB_31      -0.1808074000
_diffrn_orient_matrix_UB_32      -0.0148692000
_diffrn_orient_matrix_UB_33      -0.0020416000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3103
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.57
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1409P)^2^+0.1816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2520
_reflns_number_gt                618
_reflns_number_total             924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc02810a2.cif
_cod_data_source_block           161208_cm_1
_cod_depositor_comments
'Adding full bibliography for 1549817--1549818.cif.'
_cod_original_cell_volume        504.18(10)
_cod_database_code               1549817
_chemical_oxdiff_formula         'c10 h10 n2'
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O1(0.5) H1A(0.5) H1B(0.5)
3.a Free rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5)
;