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_7218463
_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 Br O3'
_chemical_formula_sum            'C8 H7 Br O3'
_chemical_formula_weight         231.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-06-09
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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:
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               Slice: -110.0000 - 70.0000
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scan:
    Number of images: 64
               Slice: -62.0000 - 2.0000
         Image width: 1.0000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -50.0000
                 Phi: 240.0000
                 XTD: 44.9853
              2theta: -20.0848
;
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_diffrn_reflns_theta_max         27.538
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_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
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_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Platelet
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.10
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_refine_diff_density_max         1.878
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+15.2549P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            c4ce01832j2.cif
_cod_data_source_block           2011jms0022aa-RS-4BrMA
_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_database_code               7218463
_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.a Ternary CH refined with riding coordinates:
 C29(H29), C21(H21)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C28(H28), C1(H1), C33(H33), C42(H42), C48(H48), C51(H51), C56(H56)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4), O12(H12), O14(H14), O18(H18)
;
_shelx_res_checksum              69673
_olex2_submission_special_instructions 'No special instructions were received'