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_7700259
_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         'C7 H22 B20 Cl N3 S2'
_chemical_formula_sum            'C7 H22 B20 Cl N3 S2'
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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,
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CrysAlisPro, Agilent Technologies,
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 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
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_computing_publication_material
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 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
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 SHELXS-2013
 Program for Crystal Structure Analysis (Release 2013-1)
 G. M. Sheldrick, Instit\"ut f\"ur Anorganische Chemie der Universit\"at,
 Tammanstrasse 4, D-3400 G\"ottingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2008, A64, 112 - 122
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_diffrn_reflns_av_unetI/netI     0.0569
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_diffrn_reflns_theta_max         30.745
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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    1.305
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0486
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.6253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4924
_reflns_number_total             6750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02130b2.cif
_cod_data_source_block           comp3_x2243fin
_cod_depositor_comments
'Adding full bibliography for 7700257--7700263.cif.'
_cod_database_code               7700259
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