(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o331-o332 [ doi:10.1107/S1600536810000528 ]

An orthorhombic polymorph of mulinic acid

I. Brito, J. Bórquez, L. A. Loyola, M. López-Rodríguez and A. Cárdenas

Online 9 January 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.091
wR factor = 0.224
Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT919_ALERT_3_B Reflection(s) # Likely Affected by the Beamstop           5      

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.01 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.19 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.60 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C4A     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          6      
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      72.00 A   3 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         24      
PLAT147_ALERT_1_C su on Symmetry Constrained Cell Angle(s) .......          ?
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         90      

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           28.59
           From the CIF: _reflns_number_total               5387
           Count of symmetry unique reflns         5499
           Completeness (_total/calc)             97.96%
           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
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.11      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          9      
PLAT791_ALERT_4_G The Model has Chirality at C3      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C3A     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C5      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C5A     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C8      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C8A     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C9      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C9A     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C10     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C10A    (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C11     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C11A    (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C14     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C14A    (Verify) ....          R      

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
  17 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check