Modular triazine-based carborane-containing carboxylic acids - synthesis and characterisation of potential boron neutron capture therapy agents made of readily accessible building blocks.
Kellert, Martin; Worm, Dennis J.; Hoppenz, Paul; Sárosi, Menyhárt B; Lönnecke, Peter; Riedl, Bernd; Koebberling, Johannes; Beck-Sickinger, Annette G; Hey-Hawkins, Evamarie; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10834–10844; doi:10.1039/c9dt02130b

data_7700257
_publ_section_title
;
 Modular triazine-based carborane-containing carboxylic acids - synthesis
 and characterisation of potential boron neutron capture therapy agents
 made of readily accessible building blocks.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10834
_journal_page_last               10844
_journal_paper_doi               10.1039/c9dt02130b
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C4 H22 B20 S2'
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;
2019-02-21 deposited with the CCDC.    2019-06-13 downloaded from the CCDC.
;
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_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
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_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 3.2k
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
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_diffrn_ambient_temperature      130(2)
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;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
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_exptl_crystal_size_max          0.20
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_refine_diff_density_min         -0.321
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_refine_ls_abs_structure_details
;
 Flack x determined using 1841 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1216
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_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^)+(0.0503P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.799
_reflns_number_gt                5665
_reflns_number_total             8733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02130b2.cif
_cod_data_source_block           comp1_x2959fin
_cod_depositor_comments
'Adding full bibliography for 7700257--7700263.cif.'
_cod_original_cell_volume        2835.52(15)
_cod_database_code               7700257
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              61641