(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o98 [ doi:10.1107/S1600536809052428 ]

Bis(propan-2-yl) [(2S,3S)-2-hydroxy-3-nitrobutan-2-yl]phosphonate

T. Mandal, S. Samanta, G. A. Broker, C.-G. Zhao and E. R. T. Tiekink

Online 12 December 2009

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.004 Å
R factor = 0.040
wR factor = 0.105
Data-to-parameter ratio = 18.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.14 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.16 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4     
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          9      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      

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           26.50
           From the CIF: _reflns_number_total               3072
           Count of symmetry unique reflns         1812
           Completeness (_total/calc)            169.54%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1260
           Fraction of Friedel pairs measured     0.695
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_4_G The Model has Chirality at C7      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C8      (Verify) ....          S      

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

   0 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
   3 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check