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_1552226
_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         'C22 H15 F5 N2'
_chemical_formula_sum            'C22 H15 F5 N2'
_chemical_formula_weight         402.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                100.865(3)
_cell_angle_beta                 91.711(3)
_cell_angle_gamma                103.357(3)
_cell_formula_units_Z            4
_cell_length_a                   11.1225(4)
_cell_length_b                   12.8307(5)
_cell_length_c                   13.8928(5)
_cell_measurement_reflns_used    12472
_cell_measurement_temperature    298
_cell_measurement_theta_max      71.7230
_cell_measurement_theta_min      4.0900
_cell_volume                     1888.83(13)
_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      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0356
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_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      7.00 107.00   1.00    1.00    --   35.91  19.00 -60.00  100
  2  \w     -4.00  75.00   1.00    1.00    --   35.91 -99.00 -30.00   79
  3  \w      9.00 103.00   1.00    1.00    --   35.91  77.00 -90.00   94
  4  \w     56.00 108.00   1.00    1.00    --   35.91 179.00-120.00   52
  5  \w    -35.00  65.00   1.00    1.00    --   35.91 -19.00  90.00  100
  6  \w     53.00 108.00   1.00    1.00    --   35.91-179.00 -60.00   55
  7  \w     -4.00  75.00   1.00    1.00    --   35.91 -99.00 150.00   79
  8  \w    -31.00  53.00   1.00    1.00    --   35.91 -57.00-120.00   84
  9  \w     -4.00  75.00   1.00    1.00    --   35.91 -99.00 120.00   79
 10  \w     56.00 108.00   1.00    1.00    --   35.91 179.00  60.00   52
 11  \w    -31.00  53.00   1.00    1.00    --   35.91 -57.00   0.00   84
 12  \w     87.00 178.00   1.00    1.00    --  108.00  30.00   0.00   91
 13  \w     41.00 125.00   1.00    1.00    --  108.00 -59.00-150.00   84
 14  \w     39.00 109.00   1.00    1.00    --  108.00 -94.00-180.00   70
 15  \w     40.00 125.00   1.00    1.00    --  108.00 -45.00 120.00   85
 16  \w     39.00 109.00   1.00    1.00    --  108.00 -94.00   0.00   70
 17  \w     40.00 125.00   1.00    1.00    --  108.00 -45.00 -30.00   85
 18  \w     40.00 125.00   1.00    1.00    --  108.00 -45.00-150.00   85
 19  \w     90.00 175.00   1.00    1.00    --  108.00  61.00 150.00   85
 20  \w     38.00 116.00   1.00    1.00    --  108.00-111.00 120.00   78
 21  \w     40.00 125.00   1.00    1.00    --  108.00 -45.00  30.00   85
 22  \w     38.00 116.00   1.00    1.00    --  108.00-111.00 -60.00   78
 23  \w     39.00 109.00   1.00    1.00    --  108.00 -94.00 120.00   70
 24  \w     39.00 177.00   1.00    1.00    --  108.00   0.00 -30.00  138
 25  \w     19.00 103.00   1.00    1.00    --   35.91  57.00-120.00   84
 26  \w      7.00 107.00   1.00    1.00    --   35.91  19.00-180.00  100
 27  \w      9.00 103.00   1.00    1.00    --   35.91  77.00 120.00   94
 28  \w     19.00 103.00   1.00    1.00    --   35.91  57.00  90.00   84
 29  \w      9.00 103.00   1.00    1.00    --   35.91  77.00  30.00   94
 30  \w      9.00 103.00   1.00    1.00    --   35.91  77.00-180.00   94
 31  \w     19.00 103.00   1.00    1.00    --   35.91  57.00  30.00   84
 32  \w     19.00 103.00   1.00    1.00    --   35.91  57.00 -30.00   84
 33  \w      9.00 103.00   1.00    1.00    --   35.91  77.00 -30.00   94
 34  \w     -4.00  75.00   1.00    1.00    --   35.91 -99.00-150.00   79
 35  \w     91.00 176.00   1.00    1.00    --  108.00  45.00 120.00   85
 36  \w     91.00 176.00   1.00    1.00    --  108.00  45.00  30.00   85
 37  \w     87.00 178.00   1.00    1.00    --  108.00  30.00-150.00   91
 38  \w     81.00 176.00   1.00    1.00    --  108.00  77.00 -90.00   95
 39  \w     87.00 178.00   1.00    1.00    --  108.00  30.00  90.00   91
 40  \w     81.00 176.00   1.00    1.00    --  108.00  77.00  30.00   95
 41  \w     81.00 176.00   1.00    1.00    --  108.00  77.00 -60.00   95
 42  \w     81.00 176.00   1.00    1.00    --  108.00  77.00-120.00   95
 43  \w     81.00 176.00   1.00    1.00    --  108.00  77.00 120.00   95
 44  \w     81.00 176.00   1.00    1.00    --  108.00  77.00-150.00   95
 45  \w      9.00 103.00   1.00    1.00    --   35.91  77.00  60.00   94
 46  \w     17.00 105.00   1.00    1.00    --   35.91  37.00 -30.00   88
 47  \w     19.00 103.00   1.00    1.00    --   35.91  57.00 -60.00   84
 48  \w     17.00 105.00   1.00    1.00    --   35.91  37.00-150.00   88
;
_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      -0.0471714000
_diffrn_orient_matrix_UB_12      0.1007823000
_diffrn_orient_matrix_UB_13      -0.0127745000
_diffrn_orient_matrix_UB_21      -0.0927513000
_diffrn_orient_matrix_UB_22      -0.0216866000
_diffrn_orient_matrix_UB_23      0.0782955000
_diffrn_orient_matrix_UB_31      0.0977681000
_diffrn_orient_matrix_UB_32      0.0724043000
_diffrn_orient_matrix_UB_33      0.0808193000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34588
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.740
_diffrn_reflns_theta_min         4.097
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39403
_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    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0983P)^2^+0.4424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5870
_reflns_number_total             7310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc03111a2.cif
_cod_data_source_block           exp_15640
_cod_depositor_comments
;

2022-04-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1888.83(12)
_cod_original_formula_moiety     '2(C22 H15 F5 N2)'
_cod_original_formula_sum        'C44 H30 F10 N4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     804.72
_cod_database_code               1552226
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.93
_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:
 C12(H12), C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C15(H15), C16(H16), C17(H17), C24(H24), C25(H25), C29(H29),
 C32(H32), C34(H34), C36(H36), C39(H39), C40(H40), C42(H42), C47(H47), C48(H48),
  C56(H56), C57(H57), C58(H58)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C54(H54A,H54B,H54C)
;
_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 1.676
_oxdiff_exptl_absorpt_empirical_full_min 0.673