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_7218459
_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         'C9 H7 F3 O3'
_chemical_formula_sum            'C9 H7 F3 O3'
_chemical_formula_weight         220.15
_chemical_name_common            '3-Trifluoromomandelic Acid'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
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;
scan:
    Number of images: 100
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scan:
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;
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11647
_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_source                   'Rotating Anode'
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CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_exptl_crystal_colour            Colorless
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'Re-crystallisation from solvent: Toluene'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+1.2203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3299
_reflns_number_total             4126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01832j2.cif
_cod_data_source_block           ale_cs_6a-RS-3F3CMA-1
_cod_depositor_comments
;
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_original_formula_sum        'C9 H7 F3 O3 '
_cod_database_code               7218459
_shelxl_version_number           2013-4
_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
 F3A, F3B, F1A, F1B, F2A, F2B, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C107(H107), C7(H7)
4.b Aromatic/amide H refined with riding coordinates:
 C102(H102), C104(H104), C105(H105), C106(H106), C2(H2), C4(H4), C5(H5), C6(H6)
4.c Idealised tetrahedral OH refined as rotating group:
 O101(H101), O103(H103), O1(H1), O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'