(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1751-o1753 [ doi:10.1107/S1600536804021105 ]

Powder study of N-[2-(4-hydroxy-2-oxo-2,3-dihydro-1,3-benzothiazol-7-yl)ethyl]-3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propylaminium benzoate

A. Johnston, A. J. Florence, K. Shankland, A. Markvardsen, N. Shankland, G. Steele and S. D. Cosgrove

Online 18 September 2004

Key indicators

Powder X-ray study
T = 295 K
Mean (C-C) = 0.089 Å
R factor = 0.000
wR factor = 0.000
Data-to-parameter ratio = 0.0

checkCIF/PLATON results

No syntax errors found





Alert level A
REFI001_ALERT_1_A  _refine_ls_structure_factor_coef is missing
            The structure factor coefficient should be one of the following
            *  Inet
            *  Fsqd
            *  F
            The following tests will not be performed
            FCOEF_01
PLAT023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6].....       0.00 Deg.  
PLAT037_ALERT_1_A _diffrn_reflns_theta_full .......... Not Given .          ?
PLAT038_ALERT_1_A _diffrn_measured_fraction_theta_max  Not Given .          ?
PLAT039_ALERT_1_A _diffrn_measured_fraction_theta_full Not Given .          ?
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......         35       
PLAT340_ALERT_3_A Low Bond Precision on C-C bonds (x 1000) Ang ...         89       

Alert level B
PLAT210_ALERT_3_B No Anisotropic ADP's Found in CIF ..............          ?

Alert level C
RADNW01_ALERT_1_C  The radiation wavelength lies outside the expected range
            for the supplied radiation type. Expected range 1.54175-1.54180
            Wavelength given =    1.54056
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....         18       
PLAT301_ALERT_3_C Main Residue  Disorder .........................      17.00 Perc. 
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O6     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O6P     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O7     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O7P     
PLAT728_ALERT_1_C D-H..A  Calc      154.00, Rep     152(13) Dev...       2.00 Deg.  
              N1   -H1N  -O6      1.555   1.555   2.666                         

Alert level G
RADNT01_ALERT_1_G  Extra text has been found in the _diffrn_radiation_type field.
            Radiation given as Cu K\a~1~
            Radiation identified as Cu K\a
RADNW01_ALERT_1_G  The radiation wavelength given implies that Cu Kalpha1 has
            been used. Please check that this is correct.
            Wavelength given =    1.54056

   7 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   9 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
   5 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion