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_7700258
_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_formula_moiety         '3(C9 H26 B20 N4 O2 S2),6(C H Cl3),C3 H6 O'
_chemical_formula_sum            'C36 H90 B60 Cl18 N12 O7 S6'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
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2019-02-21 deposited with the CCDC.    2019-06-13 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics
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 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
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 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
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 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Instit\"ut f\"ur Anorganische Chemie der Universit\"at,
 Tammanstrasse 4, D-3400 G\"ottingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       prism
_exptl_crystal_F_000             4592
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.58(8)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         28908
_refine_ls_number_restraints     623
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0800
_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^)+(0.1363P)^2^+17.9517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2332
_reflns_Friedel_coverage         0.912
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_reflns_number_gt                21621
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02130b2.cif
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_cod_depositor_comments
'Adding full bibliography for 7700257--7700263.cif.'
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