(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1149-o1150 [ doi:10.1107/S1600536806006143 ]

(2RS,3SR,5RS,6SR)-Bicyclo[2.2.1]heptane-2,3,5,6-tetryl tetraacetate

R. Ustabas, U. Çoruh, M. Yavuz, E. Salamci and E. M. Vázquez-López

Online 24 February 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.099
wR factor = 0.312
Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         38 Perc. 

Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.312
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.124
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12       
PLAT084_ALERT_2_C High R2 Value ..................................       0.31       
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           28.00
           From the CIF: _reflns_number_total               3216
           From the CIF: _diffrn_reflns_limit_ max hkl   17.   15.   12.
           From the CIF: _diffrn_reflns_limit_ min hkl  -12.  -12.  -12.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   17.   15.   14.
           Calculated minimum hkl  -17.  -15.  -14.

   0 ALERT level A = In general: serious problem
   1 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
   3 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