(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o3730-o3732 [ doi:10.1107/S1600536805033040 ]

Elaidic acid (trans-9-octadecenoic acid)

J. N. Low, C. Scrimgeour and P. Horton

Online 19 October 2005

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.005 Å
R factor = 0.102
wR factor = 0.256
Data-to-parameter ratio = 21.0

checkCIF/PLATON results

No syntax errors found




Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.102
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.256
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.150
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.15       
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         44 Perc. 
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT084_ALERT_2_C High R2 Value ..................................       0.26       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.58
           From the CIF: _reflns_number_total               3830
           From the CIF: _diffrn_reflns_limit_ max hkl  126.    6.    9.
           From the CIF: _diffrn_reflns_limit_ min hkl -126.   -6.   -9.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl  128.    6.    9.
           Calculated minimum hkl -128.   -6.   -9.

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

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