(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1921-o1923 [ doi:10.1107/S1600536805016429 ]

Incaniline (isoargentatin A) from Parthenium argentatum

S. Hernández-Ortega, H. Parra Delgado and M. Martínez

Online 31 May 2005

Key indicators

Single-crystal X-ray study
T = 291 K
Mean (C-C) = 0.005 Å
R factor = 0.049
wR factor = 0.117
Data-to-parameter ratio = 8.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C23     
PLAT417_ALERT_2_B Short Inter D-H..H-D       H2     ..  H4      ..       2.02 Ang.  

Alert level C
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.57 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C10    -   C19     ..       5.46 su    
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C25     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       

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           25.00
           From the CIF: _reflns_number_total               2652
           Count of symmetry unique reflns         2653
           Completeness (_total/calc)             99.96%
           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
   2 ALERT level B = Potentially serious problem
   5 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
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion