Relationships between the racemic structures of substituted mandelic acids containing 8- and 10-membered hydrogen bonded dimer rings
Coles, S. J.; Ellis, A. L.; Leung, K.; Sarson, J.; Threlfall, T. L.; Tizzard, G. J.; CrystEngComm 16 (2014) 10816–; doi:10.1039/C4CE01832J

data_7218464
_publ_section_title
;
 Relationships between the racemic structures of substituted mandelic
 acids containing 8- and 10-membered hydrogen bonded dimer rings
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10816
_journal_paper_doi               10.1039/C4CE01832J
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C8 H7 Cl O3'
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Olex2 1.2
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
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CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
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'w=1/[\s^2^(Fo^2^)+(0.0942P)^2^+0.1742P] where P=(Fo^2^+2Fc^2^)/3'
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;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218452--7218470.cif.
;
_cod_database_code               7218464
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C7(H7), C207(H207), C107(H107)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C5(H5), C6(H6), C202(H202), C203(H20A), C205(H205),
 C206(H206), C102(H102), C103(H10A), C105(H105), C106(H106)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O201(H201), O203(H203), O101(H101), O103(H103)
;
_shelx_res_checksum              55008
_olex2_submission_special_instructions 'No special instructions were received'