Novel easily available purine-based AIEgens with colour tunability and applications in lipid droplet imaging.
Shi, Lei; Li, Kun; Li, Ling-Ling; Chen, Shan-Yong; Li, Meng-Yang; Zhou, Qian; Wang, Nan; Yu, Xiao-Qi; Chemical science 9 (2018) 8969–8974; doi:10.1039/c8sc03369b

data_1549969
_publ_section_title
;
 Novel easily available purine-based AIEgens with colour tunability and
 applications in lipid droplet imaging.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              8969
_journal_page_last               8974
_journal_paper_doi               10.1039/c8sc03369b
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C23 H18 N6'
_chemical_formula_sum            'C23 H18 N6'
_chemical_formula_weight         378.43
_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             2018-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-07-13 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                73.536(7)
_cell_angle_beta                 81.046(7)
_cell_angle_gamma                84.939(6)
_cell_formula_units_Z            2
_cell_length_a                   8.0380(6)
_cell_length_b                   10.3402(8)
_cell_length_c                   11.9954(9)
_cell_measurement_reflns_used    3788
_cell_measurement_temperature    296.3(5)
_cell_measurement_theta_max      72.5530
_cell_measurement_theta_min      4.9770
_cell_volume                     943.44(13)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.3(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_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   -105.00  33.00   1.00    1.00    --  -36.17   0.00 120.00  138
  2  \w     23.00  90.00   1.00    1.00    --   36.17-125.00  90.00   67
  3  \w     19.00 103.00   1.00    1.00    --   36.17  57.00 -60.00   84
  4  \w     19.00 103.00   1.00    1.00    --   36.17  57.00 -30.00   84
  5  \w    -31.00  53.00   1.00    1.00    --   36.17 -57.00  90.00   84
  6  \w     23.00  90.00   1.00    1.00    --   36.17-125.00  60.00   67
  7  \w     23.00  90.00   1.00    1.00    --   36.17-125.00-120.00   67
  8  \w     39.00 115.00   1.00    1.26    --  108.71-111.00   0.00   76
  9  \w     39.00 115.00   1.00    1.26    --  108.71-111.00 150.00   76
 10  \w     41.00 135.00   1.00    1.26    --  108.71 -77.00-180.00   94
 11  \w     57.00 151.00   1.00    1.26    --  108.71 178.00-180.00   94
 12  \w     40.00 126.00   1.00    1.26    --  108.71 -45.00 -60.00   86
 13  \w     39.00 109.00   1.00    1.26    --  108.71 -94.00-180.00   70
 14  \w     82.00 176.00   1.00    1.26    --  108.71  77.00 -90.00   94
 15  \w     40.00 126.00   1.00    1.26    --  108.71 -45.00-150.00   86
 16  \w     40.00 126.00   1.00    1.26    --  108.71 -45.00 120.00   86
 17  \w     39.00 109.00   1.00    1.26    --  108.71 -94.00  60.00   70
 18  \w    100.00 178.00   1.00    1.26    --  108.71 111.00-120.00   78
 19  \w     39.00 109.00   1.00    1.26    --  108.71 -94.00-150.00   70
 20  \w     39.00 178.00   1.00    1.26    --  108.71   0.00-120.00  139
 21  \w    -55.00  33.00   1.00    1.00    --  -36.17  38.00 -90.00   88
 22  \w      9.00 104.00   1.00    1.00    --   36.17  77.00-150.00   95
 23  \w      9.00 104.00   1.00    1.00    --   36.17  77.00 120.00   95
 24  \w    -31.00  53.00   1.00    1.00    --   36.17 -57.00 -90.00   84
 25  \w      9.00 104.00   1.00    1.00    --   36.17  77.00   0.00   95
 26  \w     17.00 105.00   1.00    1.00    --   36.17  38.00  90.00   88
 27  \w     70.00 178.00   1.00    1.26    --  108.71  15.00  30.00  108
 28  \w     87.00 149.00   1.00    1.26    --  108.71  30.00  90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0195590000
_diffrn_orient_matrix_UB_12      -0.0904860000
_diffrn_orient_matrix_UB_13      -0.0839593000
_diffrn_orient_matrix_UB_21      0.0714454000
_diffrn_orient_matrix_UB_22      0.1182147000
_diffrn_orient_matrix_UB_23      -0.1017338000
_diffrn_orient_matrix_UB_31      0.1795548000
_diffrn_orient_matrix_UB_32      -0.0450142000
_diffrn_orient_matrix_UB_33      0.0296267000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10665
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.213
_diffrn_reflns_theta_min         3.879
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56152
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0684
_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^)+(0.1253P)^2^+0.1374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2980
_reflns_number_total             3698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03369b2.cif
_cod_data_source_block           yxq-sl-1
_cod_depositor_comments
'Adding full bibliography for 1549967--1549970.cif.'
_cod_original_cell_volume        943.43(13)
_cod_database_code               1549969
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00D), C00T(H00J,H00R)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00G(H00G), C00I(H00I), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q)
2.c Idealised Me refined as rotating group:
 C00S(H00E,H00F,H00H)
;
_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 1.596
_oxdiff_exptl_absorpt_empirical_full_min 0.597