(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o406-o407
[ doi:10.1107/S1600536813003978 ]

2,2'-[(1S,2S)-1,2-Bis(2-hydroxyphenyl)ethane-1,2-diyl]bis(isoindoline-1,3-dione) ethanol monosolvate hemihydrate

J. Chin, D. Koh and A. J. Lough

Key indicators

Single-crystal X-ray study
T = 147 K
Mean (C-C) = 0.002 Å
R factor = 0.029
wR factor = 0.075
Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O1S    -   H1SO   ...       1.07 Ang.

Author Response: These H atom positions were refined and are involved in intermolecular hydrogen bonds.

PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O1W    -   H1W    ...       1.05 Ang.

Author Response: These H atom positions were refined and are involved in intermolecular hydrogen bonds.

PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O1W    -   H1W_a  ...       1.05 Ang.

Author Response: These H atom positions were refined and are involved in intermolecular hydrogen bonds.

PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         25      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          6      
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C2 H6 O                                                          
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          3      
              H2 O                                                             
PLAT791_ALERT_4_G Note: The Model has Chirality at C1     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C2     (Verify)          S      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          98 Perc.

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   9 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check