(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o660-o661 [ doi:10.1107/S1600536804006488 ]

Benzyl 4-C-nitrosomethyl--D-arabinopyranoside

J. Andersch, M. Bols and A. Hazell

Online 27 March 2004

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.005 Å
R factor = 0.058
wR factor = 0.052
Data-to-parameter ratio = 8.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?

Alert level C
ABSMU01_ALERT_1_C  The ratio of given/expected absorption coefficient lies
               outside the range 0.99 <> 1.01
            Calculated value of mu =     0.125
            Value of mu given      =     0.120
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.136
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.14       
PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ...     653.50 Ang-3 
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O5     
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.12 Ratio 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C13 H17 N O7                                                      

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           28.28
           From the CIF: _reflns_number_total               1781
           Count of symmetry unique reflns         1784
           Completeness (_total/calc)             99.83%
           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

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

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