(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o2773-o2774 [ doi:10.1107/S160053681103707X ]

Moxifloxacinium chloride monohydrate

J.-J. Qian, J.-M. Gu, J. Shen, X.-R. Hu and S.-X. Wu

Online 30 September 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
R factor = 0.039
wR factor = 0.118
Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N1A    --  C4A     ..        5.3 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C20A     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C20B     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0047 Ang  
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          5      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         45      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         64 Perc.

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           27.45
           From the CIF: _reflns_number_total               8038
           Count of symmetry unique reflns         4931
           Completeness (_total/calc)            163.01%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3107
           Fraction of Friedel pairs measured     0.630
           Are heavy atom types Z>Si present        yes
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          4      
PLAT791_ALERT_4_G Note: The Model has Chirality at C1A    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C1B    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C5A    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C5B    (Verify)          S      
PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su ..       0.06      

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   8 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check