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_7700262
_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 H23 B20 N3 O S2, C H4 O'
_chemical_formula_sum            'C8 H27 B20 N3 O2 S2'
_chemical_formula_weight         477.64
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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2019-02-21 deposited with the CCDC.    2019-06-13 downloaded from the CCDC.
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_cell_angle_alpha                106.697(6)
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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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(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(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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_computing_publication_material
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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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_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.1340
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         28.209
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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    1.282
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10165
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0686
_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^)+(0.0715P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5473
_reflns_number_total             10165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02130b2.cif
_cod_data_source_block           comp8_x2404fin_ethanol
_cod_depositor_comments
'Adding full bibliography for 7700257--7700263.cif.'
_cod_database_code               7700262
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              1543