Chiral bis(mandelato)borate salts for resolution <i>via</i> metathesis crystallization
Wong, Lawrence W.-Y.; Kan, Jack W.-H.; Sung, Herman H.-Y.; Williams, Ian D.; Acta Crystallographica Section C 73 (2017) –; doi:10.1107/S2053229617009718

data_2020760
_publ_section_title
;
 Chiral bis(mandelato)borate salts for resolution <i>via</i> metathesis
 crystallization
;
_journal_coeditor_code           FM3050
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617009718
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C16 H36 N +, C16 H12 B O6 -'
_chemical_formula_moiety         'C16 H36 N +, C16 H12 B O6 -'
_chemical_formula_sum            'C32 H48 B N O6'
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_chemical_name_systematic
;
Tetra-<i>n</i>-butylammonium bis[(<i>R</i>)-mandelato]borate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
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;
CrysAlis PRO (Oxford Diffraction, 2009)
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CrysAlis PRO (Oxford Diffraction, 2009)
;
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CrysAlis PRO (Oxford Diffraction, 2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2014 (Sheldrick, 2015)
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SHELXS97 (Sheldrick, 2008)
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;
Oxford Diffraction Xcalibur with a Sapphire3 detector,
removed Mo collimator (Gemini ultra Cu)
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(CrysAlis PRO; Oxford Diffraction, 2009)
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Flack <i>x</i> determined using 3758 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.08(6)
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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^)+(0.0260P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                9828
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_reflns_threshold_expression     'I > 2\s(I)'
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