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_1549970
_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 F3 N5'
_chemical_formula_sum            'C23 H18 F3 N5'
_chemical_formula_weight         421.42
_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
_audit_creation_date             2018-06-19
_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                90
_cell_angle_beta                 111.052(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8657(4)
_cell_length_b                   8.21008(19)
_cell_length_c                   18.9838(6)
_cell_measurement_reflns_used    6933
_cell_measurement_temperature    296.5(6)
_cell_measurement_theta_max      72.8070
_cell_measurement_theta_min      4.8210
_cell_volume                     2016.85(11)
_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      296.5(6)
_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 1.000
_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   -106.00  -7.00   1.00    1.00    --  -35.92 -19.00 -60.00   99
  2  \w   -103.00 -19.00   1.00    1.00    --  -35.92 -57.00 -60.00   84
  3  \w     17.00 105.00   1.00    1.00    --   35.92  38.00 -60.00   88
  4  \w      1.00  75.00   1.00    1.00    --   35.92 -99.00 120.00   74
  5  \w    -31.00  53.00   1.00    1.00    --   35.92 -57.00 150.00   84
  6  \w     42.00 127.00   1.00    2.09    --  108.71 -61.00 150.00   85
  7  \w    100.00 178.00   1.00    2.09    --  108.71 111.00 -60.00   78
  8  \w     91.00 176.00   1.00    2.09    --  108.71  61.00  90.00   85
  9  \w     96.00 177.00   1.00    2.09    --  108.71  81.00-118.00   81
 10  \w    100.00 178.00   1.00    2.09    --  108.71 111.00 150.00   78
 11  \w     82.00 176.00   1.00    2.09    --  108.71  77.00 -30.00   94
 12  \w    100.00 178.00   1.00    2.09    --  108.71 111.00  60.00   78
 13  \w     41.00 135.00   1.00    2.09    --  108.71 -77.00  30.00   94
 14  \w    -53.00  -8.00   1.00    1.00    --  -35.92  57.00 -60.00   45
 15  \w   -103.00  -9.00   1.00    1.00    --  -35.92 -77.00 150.00   94
 16  \w    -43.00  -2.00   1.00    1.00    --  -36.67 125.00  30.00   41
 17  \w    -75.00 -48.00   1.00    1.00    --  -36.67 125.00  30.00   27
 18  \w      0.00  29.00   1.00    1.00    --   36.67 -57.00   0.00   29
 19  \w     57.00  87.00   1.00    1.00    --   36.67-125.00 -30.00   30
 20  \w     44.00  70.00   1.00    2.09    --  108.08 -94.00  90.00   26
 21  \w     91.00 116.00   1.00    2.09    --  108.08  45.00 -90.00   25
 22  \w     41.00 113.00   1.00    2.09    --  108.08-111.00   0.00   72
 23  \w    106.00 152.00   1.00    2.09    --  108.08 111.00 -90.00   46
 24  \w    147.00 172.00   1.00    2.09    --  108.08  45.00 -90.00   25
 25  \w     83.00 109.00   1.00    2.09    --  108.08 -94.00-150.00   26
 26  \w     82.00 107.00   1.00    2.09    --  108.08-111.00-150.00   25
 27  \w     84.00 109.00   1.00    2.09    --  108.08 -94.00  90.00   25
;
_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      0.0932743000
_diffrn_orient_matrix_UB_12      0.0015521000
_diffrn_orient_matrix_UB_13      0.0748704000
_diffrn_orient_matrix_UB_21      -0.0030539000
_diffrn_orient_matrix_UB_22      0.1875962000
_diffrn_orient_matrix_UB_23      0.0007308000
_diffrn_orient_matrix_UB_31      -0.0738443000
_diffrn_orient_matrix_UB_32      -0.0057436000
_diffrn_orient_matrix_UB_33      0.0442263000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13884
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         4.934
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66432
_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    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1064P)^2^+0.2937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3198
_reflns_number_total             3599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03369b2.cif
_cod_data_source_block           yxq-sl-3-2
_cod_depositor_comments
'Adding full bibliography for 1549967--1549970.cif.'
_cod_original_cell_volume        2016.84(10)
_cod_database_code               1549970
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.92
_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. Uiso/Uaniso restraints and constraints
Uanis(F1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(F3A)=1-FVAR(1)
 Sof(F3)=FVAR(1)
 Sof(F2A)=1-FVAR(2)
 Sof(F2)=FVAR(2)
 Sof(F1A)=1-FVAR(3)
 Sof(F1)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00U(H00D,H00E)
4.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S), C00T(H00T)
4.c Idealised Me refined as rotating group:
 C00V(H00F,H00G,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 1.516
_oxdiff_exptl_absorpt_empirical_full_min 0.770