A sodium ion-selective photosensitizer: Dibrominated F-BODIPY as a fluorescence imaging and therapeutic agent
Schwarze, Thomas; Al Akrami, Mazen; Heinrich, Julian; Hergl, Vinja; Sperlich, Eric; Kelling, Alexandra; Sprenger, Tobias; Jahn, Nicolas; Klamroth, Tillmann; Kulak, Nora; Physical Chemistry Chemical Physics  (2025) –; doi:10.1039/D5CP03172A

data_7250891
_publ_section_title
;
 A sodium ion-selective photosensitizer: Dibrominated F-BODIPY as a
 fluorescence imaging and therapeutic agent
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D5CP03172A
_journal_year                    2025
_chemical_formula_moiety         'C27 H31 B Br2 Cl F2 N2 Na O9'
_chemical_formula_sum            'C27 H31 B Br2 Cl F2 N2 Na O9'
_chemical_formula_weight         794.61
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-30 deposited with the CCDC.	2025-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                106.347(4)
_cell_angle_beta                 96.538(4)
_cell_angle_gamma                98.274(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3777(4)
_cell_length_b                   10.8636(5)
_cell_length_c                   18.1118(8)
_cell_measurement_reflns_used    23148
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      31.22
_cell_measurement_theta_min      2.89
_cell_volume                     1544.47(13)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Diamond (Blankenburg, 2022)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      210
_diffrn_detector                 'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      ' 2985 frames, detector distance = 60 mm'
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.3 mm diameter'
_diffrn_radiation_monochromator  'graded multilayer mirror'
_diffrn_radiation_source         'Genix Microfocus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25754
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.490
_diffrn_source_current           1.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.795
_exptl_absorpt_correction_T_max  0.6207
_exptl_absorpt_correction_T_min  0.4648
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.025
_exptl_crystal_size_rad          0.058
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0579P)^2^+3.1249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3255
_reflns_number_total             5404
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cp03172a2.cif
_cod_data_source_block           15erBr2_NaClO4_w3
_cod_database_code               7250891
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              55540