(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o32-o33 [ doi:10.1107/S1600536811051221 ]

4',5-Dihydroxy-7-methoxyflavanone dihydrate

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

Online 7 December 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.075
wR factor = 0.180
Data-to-parameter ratio = 9.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......      0.889

Author Response: The single-crystal used was extremely small and curved. However, the reduced precision does not seriously affect the molecular skeleton and molecular arrangement.


Alert level B
PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L=  0.600        186      

Alert level C
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0066 Ang  
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          5      
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           28.40
           From the CIF: _reflns_number_total               2021
           Count of symmetry unique reflns         2303
           Completeness (_total/calc)             87.76%
           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
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT791_ALERT_4_G Note: The Model has Chirality at C2     (Verify)          S      
PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found          ?

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

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