(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1511-o1512 [ doi:10.1107/S1600536806009615 ]

(R)-1-Hydroxybutan-2-ammonium (2R,3R)-tartrate monohydrate

Y.-C. Zhang, G.-Y. Bai, T. Zeng, J.-S. Li and X.-L. Yan

Online 22 March 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.004 Å
R factor = 0.041
wR factor = 0.117
Data-to-parameter ratio = 8.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....          1       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.75 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.49 Ratio 
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.05       
PLAT752_ALERT_4_C Angle   Calc      112.11, Rep  112.16(18) ......  Senseless su    
              C8   -C7   -C6      1.555   1.555   1.555                         
PLAT753_ALERT_4_C Torsion Calc      -68.86, Rep    -68.9(3) ......  Senseless su    
              C5  -C6  -C7  -C8     1.555   1.555   1.555   1.555               
PLAT753_ALERT_4_C Torsion Calc      168.36, Rep  168.34(16) ......  Senseless su    
              N1  -C6  -C7  -C8     1.555   1.555   1.555   1.555               

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           26.42
           From the CIF: _reflns_number_total               1530
           Count of symmetry unique reflns         1533
           Completeness (_total/calc)             99.80%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no

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

   1 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
   2 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion