Specific Fluorescence Probes for Lipid Droplets Based on Simple AIEgens.
Wang, Zhiming; Gui, Chen; Zhao, Engui; Wang, Jing; Li, Xiaodong; Qin, Anjun; Zhao, Zujin; Yu, Zhenqiang; Tang, Ben Zhong; ACS applied materials & interfaces 8 (2016) 10193–10200; doi:10.1021/acsami.6b01282

data_4516606
_publ_section_title
;
 Specific Fluorescence Probes for Lipid Droplets Based on Simple AIEgens.
;
_journal_issue                   16
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              10193
_journal_page_last               10200
_journal_paper_doi               10.1021/acsami.6b01282
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C20 H14 N2 O'
_chemical_formula_sum            'C20 H14 N2 O'
_chemical_formula_weight         298.33
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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             2014-11-19
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.25(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.379(8)
_cell_length_b                   4.7351(9)
_cell_length_c                   31.360(9)
_cell_measurement_reflns_used    1849
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.3310
_cell_measurement_theta_min      4.6700
_cell_volume                     2905.2(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9458
_diffrn_measurement_details
;
  1 omega   80.00  177.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  -90.0000 97

  2 omega  -68.00   33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953   77.0000  -30.0000 101

  3 omega  -70.00   33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953   57.0000 -120.0000 103

  4 omega  -67.00   34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953   77.0000   90.0000 101

  5 omega   34.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000    0.0000 56

  6 omega   81.00  125.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000 -180.0000 44

  7 omega  130.00  177.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000 -180.0000 47

  8 omega   35.00  108.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -60.0000 73

  9 omega   30.00  106.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000   60.0000 76

 10 omega   45.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  120.0000 45

 11 omega   59.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  178.0000   30.0000 32

 12 omega  124.00  151.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  178.0000   30.0000 27

 13 omega   33.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -90.0000 57

 14 omega   34.00  139.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000  120.0000 105
;
_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      -0.0491924000
_diffrn_orient_matrix_UB_12      -0.2542663000
_diffrn_orient_matrix_UB_13      -0.0117421000
_diffrn_orient_matrix_UB_21      0.0017641000
_diffrn_orient_matrix_UB_22      0.0177009000
_diffrn_orient_matrix_UB_23      -0.0487291000
_diffrn_orient_matrix_UB_31      0.0613724000
_diffrn_orient_matrix_UB_32      -0.2025053000
_diffrn_orient_matrix_UB_33      0.0102620000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1302
_diffrn_reflns_av_unetI/netI     0.1548
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            13060
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.18
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0835
_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^)+(0.0635P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2176
_reflns_number_gt                2795
_reflns_number_total             5145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b01282_si_003.cif
_cod_data_source_block           qui18cult
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2905.4(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4516606
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13