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_4516605
_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 H16 N2 O'
_chemical_formula_sum            'C20 H16 N2 O'
_chemical_formula_weight         300.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.388(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1098(5)
_cell_length_b                   5.7159(2)
_cell_length_c                   13.0553(5)
_cell_measurement_reflns_used    1689
_cell_measurement_temperature    99.94(16)
_cell_measurement_theta_max      74.9620
_cell_measurement_theta_min      4.1880
_cell_volume                     782.03(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.94(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
  1 omega   80.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  -90.0000 98

  2 omega  -49.00   35.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000  150.0000 84

  3 omega   23.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8203 -125.0000   60.0000 75

  4 omega   15.00  117.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8203   37.0000 -120.0000 102

  5 omega   36.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  150.0000 62

  6 omega   94.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000  -60.0000 84

  7 omega   83.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000    0.0000 95

  8 omega   33.00   90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -120.0000 57

  9 omega -120.00   -7.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -77.0000   90.0000 113

 10 omega    7.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8203   77.0000  -30.0000 56
;
_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      -0.0070759000
_diffrn_orient_matrix_UB_12      0.2240303000
_diffrn_orient_matrix_UB_13      -0.0672829000
_diffrn_orient_matrix_UB_21      -0.1454123000
_diffrn_orient_matrix_UB_22      0.0101041000
_diffrn_orient_matrix_UB_23      -0.0243339000
_diffrn_orient_matrix_UB_31      0.0204021000
_diffrn_orient_matrix_UB_32      0.1496026000
_diffrn_orient_matrix_UB_33      0.1025912000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3385
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.494
_diffrn_reflns_theta_min         4.219
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       needle
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 546 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2198
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.424
_reflns_Friedel_fraction_full    0.529
_reflns_Friedel_fraction_max     0.522
_reflns_number_gt                1976
_reflns_number_total             2198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am6b01282_si_002.cif
_cod_data_source_block           ming9cult
_cod_database_code               4516605
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              40220
_shelx_hkl_checksum              39292
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-06-24
_olex2_submission_special_instructions 'No special instructions were received'