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_1549968
_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 H19 N5 O'
_chemical_formula_sum            'C23 H18 N5 O'
_chemical_formula_weight         380.42
_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             2018-06-21
_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                 97.235(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7851(4)
_cell_length_b                   19.9797(6)
_cell_length_c                   8.1892(3)
_cell_measurement_reflns_used    3550
_cell_measurement_temperature    297.5(3)
_cell_measurement_theta_max      72.5240
_cell_measurement_theta_min      4.3720
_cell_volume                     1912.90(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      297.5(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_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  33.00   1.00    1.42    --  -36.42   0.00  30.00  139
  2  \w      1.00  75.00   1.00    1.42    --   36.42 -99.00 -30.00   74
  3  \w    -31.00  53.00   1.00    1.42    --   36.42 -57.00 -30.00   84
  4  \w      1.00  75.00   1.00    1.42    --   36.42 -99.00 150.00   74
  5  \w     39.00 109.00   1.00    5.68    --  108.71 -94.00 -90.00   70
  6  \w     91.00 177.00   1.00    5.68    --  108.71  45.00  30.00   86
  7  \w    100.00 178.00   1.00    5.68    --  108.71 111.00-150.00   78
  8  \w     39.00 109.00   1.00    5.68    --  108.71 -94.00  60.00   70
  9  \w     37.00 147.00   1.00    5.68    --  108.71 -15.00 120.00  110
 10  \w     40.00 126.00   1.00    5.68    --  108.71 -45.00-120.00   86
 11  \w     40.00 126.00   1.00    5.68    --  108.71 -45.00  60.00   86
 12  \w     41.00 135.00   1.00    5.68    --  108.71 -77.00 -60.00   94
 13  \w   -104.00 -20.00   1.00    1.42    --  -36.42 -57.00   0.00   84
 14  \w   -104.00 -20.00   1.00    1.42    --  -36.42 -57.00 -90.00   84
;
_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      -0.0105869000
_diffrn_orient_matrix_UB_12      -0.0768553000
_diffrn_orient_matrix_UB_13      0.0007176000
_diffrn_orient_matrix_UB_21      0.1310082000
_diffrn_orient_matrix_UB_22      -0.0062677000
_diffrn_orient_matrix_UB_23      0.0108927000
_diffrn_orient_matrix_UB_31      0.0090863000
_diffrn_orient_matrix_UB_32      0.0006485000
_diffrn_orient_matrix_UB_33      0.1893247000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10922
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.710
_diffrn_reflns_theta_min         3.781
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74969
_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    1.321
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0588
_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^)+(0.1123P)^2^+0.2614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3091
_reflns_number_total             3743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03369b2.cif
_cod_data_source_block           yxq-sl-4
_cod_depositor_comments
'Adding full bibliography for 1549967--1549970.cif.'
_cod_original_cell_volume        1912.90(10)
_cod_database_code               1549968
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.80
_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(C4A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Sof(H2B)=Sof(N1A)=1-FVAR(1)
 Sof(H2A)=Sof(N1)=FVAR(1)
 Sof(C0AB)=Sof(H0AC)=Sof(H0AD)=1-FVAR(2)
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=FVAR(2)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=1-FVAR(3)
 Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(3)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(4)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C4(H4A,H4B), C0AB(H0AC,H0AD), C4A(H4AA,H4AB)
4.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C2(H2A), C2(H2B)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC)
;
_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 1.324
_oxdiff_exptl_absorpt_empirical_full_min 0.815