(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1130 [ doi:10.1107/S1600536811013158 ]

Methyl 3,4-bis(cyclopropylmethoxy)benzoate

X.-C. Cheng, J.-J. Hou, C.-Z. Xie, R.-L. Wang and W.-R. Xu

Online 13 April 2011

Key indicators

Single-crystal X-ray study
T = 113 K
Mean (C-C) = 0.002 Å
R factor = 0.041
wR factor = 0.114
Data-to-parameter ratio = 21.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.00      
PLAT734_ALERT_1_C Contact Calc  3.4682(19), Rep    3.468(4) ......       2.11 su-Ra
              O(1) -C(13)   1.555   2.566                    #         42      
PLAT734_ALERT_1_C Contact Calc    3.509(2), Rep    3.509(7) ......       3.50 su-Ra
              C(8) -C(12)   1.555   4.765                    #         42      
PLAT734_ALERT_1_C Contact Calc  3.4070(18), Rep    3.407(4) ......       2.22 su-Ra
              C(12)-O(3)    1.555   1.655                    #         42      
PLAT734_ALERT_1_C Contact Calc    3.578(2), Rep    3.578(5) ......       2.50 su-Ra
              C(12)-C(8)    1.555   4.664                    #         42      
PLAT734_ALERT_1_C Contact Calc    3.509(2), Rep    3.509(5) ......       2.50 su-Ra
              C(12)-C(8)    1.555   4.764                    #         42      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          4      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          4      

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           29.10
           From the CIF: _reflns_number_total               3852
           Count of symmetry unique reflns         2254
           Completeness (_total/calc)            170.90%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1598
           Fraction of Friedel pairs measured     0.709
           Are heavy atom types Z>Si present         no

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

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