(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o428 [ doi:10.1107/S1600536811001619 ]

Carboxymethyl ursolate monohydrate

Y. Zhong, Z. H. Dai, Y. B. Teng, B. Wu and J. P. Zhou

Online 15 January 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.048
wR factor = 0.134
Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C11     
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1A    ..  HWA     ..       2.12 Ang. 
PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated ..........          !

Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           25.38
           From the CIF: _reflns_number_total               5446
           Count of symmetry unique reflns         2936
           Completeness (_total/calc)            185.49%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2510
           Fraction of Friedel pairs measured     0.855
           Are heavy atom types Z>Si present         no
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          3      
PLAT791_ALERT_4_G Note: The Model has Chirality at C1     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C4     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C5     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C7     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C14    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C15    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C16    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C17    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C22    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C23    (Verify)          R      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
  14 ALERT level G = General alerts; check

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


checkCIF publication errors

Alert level G
PUBL013_ALERT_1_G The _publ_section_comment (discussion of study) is
            missing. This is required for a full paper submission (but is
            optional for an electronic paper).

   0 ALERT level A = Data missing that is essential or data in wrong format
   1 ALERT level G = General alerts. Data that may be required is missing