Novel aza-BODIPY-carborane conjugates: synthesis and characterization
Zaitsev, Andrei V.; Smol’yakov, Alexander F.; Kononova, Elena G.; Ol'shevskaya, Valentina A.; New Journal of Chemistry 49 (2025) 9035–9042; doi:10.1039/D5NJ01231G

data_7063796
_publ_section_title
;
 Novel aza-BODIPY-carborane conjugates: synthesis and characterization
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9035
_journal_page_last               9042
_journal_paper_doi               10.1039/D5NJ01231G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C40 H54 B41 F10 N3 S4'
_chemical_formula_sum            'C40 H54 B41 F10 N3 S4'
_chemical_formula_weight         1338.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-17 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.643(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9919(10)
_cell_length_b                   29.834(3)
_cell_length_c                   23.1038(19)
_cell_measurement_reflns_used    6339
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.23
_cell_volume                     6884.4(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            73308
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.891
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1629 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.7371.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       prism
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         13530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0633P)^2^+9.8688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9348
_reflns_number_total             13530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01231g2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7063795--7063798.cif.'
_cod_original_cell_volume        6884.3(11)
_cod_database_code               7063796
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24)
2.b Boron cage BH refined with riding coordinates:
 C45(H45), C47(H47), C59(H59), C61(H61), C79(H79), C82(H82), C92(H92),
 C95(H95), B39(H39), B40(H40), B41(H41), B42(H42), B43(H43), B44(H44), B46(H46),
  B48(H48), B49(H49), B52(H52), B53(H53), B54(H54), B55(H55), B56(H56),
 B57(H57), B58(H58), B60(H60), B62(H62), B74(H74), B75(H75), B76(H76), B77(H77),
  B78(H78), B80(H80), B81(H81), B83(H83), B84(H84), B86(H86), B87(H87),
 B88(H88), B89(H89), B90(H90), B91(H91), B93(H93), B94(H94), B96(H96)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              66004
_shelx_fab_checksum              42988
_olex2_submission_special_instructions 'No special instructions were received'