Voltage-Induced Fluorescence Lifetime Imaging of a BODIPY Derivative in Giant Unilamellar Vesicles (GUVs) as Neuron Membrane Mimics
Benniston, A. C.; Sirbu, Dumitru; Tkachenko, Nikolai V.; Zeng, Lingli; Waddell, Paul G.; Botchway, Stanley W.; Chemical Communications  (2021) –; doi:10.1039/D1CC03756K

data_7129192
_publ_section_title
;
 Voltage-Induced Fluorescence Lifetime Imaging of a BODIPY Derivative in
 Giant Unilamellar Vesicles (GUVs) as Neuron Membrane Mimics
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC03756K
_journal_year                    2021
_chemical_formula_moiety         'C H2 Cl2, C26 H28 B F2 N3'
_chemical_formula_sum            'C27 H30 B Cl2 F2 N3'
_chemical_formula_weight         516.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2021-06-23 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                85.621(5)
_cell_angle_beta                 75.257(6)
_cell_angle_gamma                61.941(6)
_cell_formula_units_Z            2
_cell_length_a                   11.0740(7)
_cell_length_b                   11.1150(6)
_cell_length_c                   12.1059(9)
_cell_measurement_reflns_used    4452
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.6370
_cell_measurement_theta_min      3.7550
_cell_volume                     1270.01(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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    -99.00 -18.00   1.00    1.00    --  -41.59 125.00-120.00   81
  2  \w     15.00 117.00   1.00    1.00    --   41.59  38.00-150.00  102
  3  \w      8.00 120.00   1.00    1.00    --   41.59  77.00  90.00  112
  4  \w     -3.00  96.00   1.00    1.00    --   41.59-125.00   0.00   99
  5  \w      9.00 133.00   1.00    4.00    --   93.50 -93.00-167.58  124
  6  \w      9.00 133.00   1.00    4.00    --   93.50 -93.00  78.60  124
  7  \w      9.00 133.00   1.00    4.00    --   93.50 -93.00 -74.89  124
  8  \w      9.00 133.00   1.00    4.00    --   93.50 -93.00 127.80  124
  9  \w      9.00 133.00   1.00    4.00    --   93.50 -93.00  -1.63  124
 10  \w      4.00 178.00   1.00    4.00    --   93.50   0.00-120.00  174
 11  \w     63.00 168.00   1.00    4.00    --   93.50  61.00  60.00  105
 12  \w     63.00 168.00   1.00    4.00    --   93.50  61.00 120.00  105
 13  \w     66.00 168.00   1.00    4.00    --   93.50  45.00  60.00  102
 14  \w     16.00 119.00   1.00    4.00    --   93.50 -30.00 150.00  103
 15  \w     74.00 100.00   1.00    4.00    --   93.50 -91.00-119.74   26
 16  \w     66.00 146.00   1.00    4.00    --   93.50  61.00 150.00   80
 17  \w     19.00  55.00   1.00    4.00    --   93.50 -45.00 -30.00   36
 18  \w     96.00 121.00   1.00    4.00    --   93.50 -45.00 -30.00   25
 19  \w     64.00 123.00   1.00    4.00    --   93.50 -61.00-180.00   59
 20  \w     19.00  84.00   1.00    4.00    --   93.50-125.00   0.00   65
 21  \w     66.00 123.00   1.00    4.00    --   93.50 -61.00  60.00   57
 22  \w     91.00 139.00   1.00    4.00    --   93.50 125.00  60.00   48
 23  \w     38.00  81.00   1.00    4.00    --   93.50 -94.00-150.00   43
 24  \w     16.00  48.00   1.00    4.00    --   93.50 -94.00-120.00   32
 25  \w     60.00 123.00   1.00    4.00    --   93.50 -93.00  58.58   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0031970000
_diffrn_orient_matrix_UB_12      0.0208993000
_diffrn_orient_matrix_UB_13      0.1233685000
_diffrn_orient_matrix_UB_21      -0.0999758000
_diffrn_orient_matrix_UB_22      0.1536990000
_diffrn_orient_matrix_UB_23      -0.0021254000
_diffrn_orient_matrix_UB_31      -0.1283772000
_diffrn_orient_matrix_UB_32      -0.0259353000
_diffrn_orient_matrix_UB_33      0.0462213000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18190
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.936
_diffrn_reflns_theta_min         3.781
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.596
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       plate
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0359P)^2^+1.0447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3431
_reflns_number_total             4498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03756k2.cif
_cod_data_source_block           acb160009_sa
_cod_database_code               7129192
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C27 H30 B1 Cl2 F2 N3'
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C17(H17), C21(H21)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              75222
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.490
_oxdiff_exptl_absorpt_empirical_full_min 0.798