(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2794
[ doi:10.1107/S160053681203632X ]

7-[(7S)-7-Azaniumyl-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate methanol monosolvate

W.-J. Xu, X.-H. Qiu, H.-J. Hua, S.-D. Tan and H.-Y. Ding

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.038
wR factor = 0.100
Data-to-parameter ratio = 10.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0043 Ang  
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.596          4      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         53 Perc.

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           66.86
           From the CIF: _reflns_number_total               2745
           Count of symmetry unique reflns         1889
           Completeness (_total/calc)            145.31%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       856
           Fraction of Friedel pairs measured     0.453
           Are heavy atom types Z>Si present        yes
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          4      
PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used datum ....          ?
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 C12    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C16    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C17    (Verify)          S      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          82 Perc.

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  10 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
   5 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check