Multifunctional pyrazoline based AIEgens: real-time tracking and specific protein “fishing” of lipid droplets
Zhao, Na; Li, Yan; Yang, Weiyao; Zhuang, Jiabao; Li, Yue; Li, Nan; Chemical Science  (2019) –; doi:10.1039/C9SC03111A

data_1552225
_publ_section_title
;
 Multifunctional pyrazoline based AIEgens: real-time tracking and specific
 protein &#x201C;fishing&#x201D; of lipid droplets
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC03111A
_journal_year                    2019
_chemical_formula_moiety         'C25 H22 F5 N3'
_chemical_formula_sum            'C25 H22 F5 N3'
_chemical_formula_weight         459.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-20 deposited with the CCDC.    2019-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.013(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5027(9)
_cell_length_b                   5.9539(3)
_cell_length_c                   20.2366(9)
_cell_measurement_reflns_used    5153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1180
_cell_measurement_theta_min      3.9230
_cell_volume                     2193.55(19)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0356
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_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     -4.00  77.00   1.00    5.25    --   37.78 -99.00 -60.00   81
  2  \w    -29.00  55.00   1.00    5.25    --   37.78 -57.00-120.00   84
  3  \w    -30.00  65.00   1.00    5.25    --   37.78 -77.00 150.00   95
  4  \w     -4.00  77.00   1.00    5.25    --   37.78 -99.00  30.00   81
  5  \w     11.00 105.00   1.00    5.25    --   37.78  77.00 -90.00   94
  6  \w    -29.00  55.00   1.00    5.25    --   37.78 -57.00  30.00   84
  7  \w     21.00 105.00   1.00    5.25    --   37.78  57.00   0.00   84
  8  \w     40.00 125.00   1.00   21.00    --  108.00 -45.00-150.00   85
  9  \w     41.00 126.00   1.00   21.00    --  108.00 -61.00 120.00   85
 10  \w     39.00 109.00   1.00   21.00    --  108.00 -94.00  90.00   70
 11  \w     70.00 178.00   1.00   21.00    --  108.00  15.00 -60.00  108
 12  \w     38.00 116.00   1.00   21.00    --  108.00-111.00-120.00   78
 13  \w     37.00 146.00   1.00   21.00    --  108.00 -15.00  90.00  109
 14  \w    -34.00  67.00   1.00    5.25    --   37.78 -19.00 -90.00  101
 15  \w     21.00 105.00   1.00    5.25    --   37.78  57.00  30.00   84
 16  \w     11.00 105.00   1.00    5.25    --   37.78  77.00 150.00   94
 17  \w     11.00 105.00   1.00    5.25    --   37.78  77.00  90.00   94
 18  \w     21.00 105.00   1.00    5.25    --   37.78  57.00-120.00   84
 19  \w     21.00 105.00   1.00    5.25    --   37.78  57.00  90.00   84
 20  \w     91.00 176.00   1.00   21.00    --  108.00  45.00-180.00   85
 21  \w     81.00 172.00   1.00   21.00    --  108.00  77.00 120.00   91
 22  \w     81.00 176.00   1.00   21.00    --  108.00  77.00-150.00   95
 23  \w     70.00 178.00   1.00   21.00    --  108.00  15.00  30.00  108
 24  \w     41.00 126.00   1.00   21.00    --  108.00 -61.00 -30.00   85
 25  \w     87.00 178.00   1.00   21.00    --  108.00  30.00 120.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0842448000
_diffrn_orient_matrix_UB_12      0.0166173000
_diffrn_orient_matrix_UB_13      0.0238500000
_diffrn_orient_matrix_UB_21      0.0053752000
_diffrn_orient_matrix_UB_22      0.0216306000
_diffrn_orient_matrix_UB_23      0.0775771000
_diffrn_orient_matrix_UB_31      0.0058849000
_diffrn_orient_matrix_UB_32      -0.2572623000
_diffrn_orient_matrix_UB_33      0.0080403000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20846
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.872
_diffrn_reflns_theta_min         3.930
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50945
_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_density_diffrn    1.391
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0700
_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^)+(0.1611P)^2^+0.4132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2869
_reflns_number_total             4257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc03111a2.cif
_cod_data_source_block           exp_15560
_cod_original_cell_volume        2193.54(19)
_cod_database_code               1552225
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.91
_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 Ternary CH refined with riding coordinates:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C9BA(H9BA,H9BB), C2CA(H2CA,H2CB), C6CA(H6CA,H6CB)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C23(H23), C21(H21), C22(H22), C24(H24), C20(H20), C26(H26),
 C28(H28), C25(H25)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C1(H1A,H1B,H1C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.327
_oxdiff_exptl_absorpt_empirical_full_min 0.544