(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2005). E61, i15-i17 [ doi:10.1107/S1600536805001157 ]

CsYbSe₂

B. Deng and J. A. Ibers

Online 29 January 2005

Key indicators

Single-crystal X-ray study
T = 153 K
Mean (b-Se) = 0.001 Å
R factor = 0.019
wR factor = 0.041
Data-to-parameter ratio = 17.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.94

Author Response: .. Diffraction data were measured out to 58 deg 2theta by 0.3 deg omega scans at phi values of 0, 90, 180, and 270 deg. on a Bruker CCD-1000 diffractometer. This prescription for data collection leads to high inherent redundancy. Given the Laue symmetry the redundancy is even higher, on average about 17:1 (2727 measured reflections, 158 independent reflections). Although it is not clear to me how the actual calculation _diffrn_measured_fraction_theta_full Low ....... 0.94 is made, if we assume it is based on the number of independent reflections then perhaps 10 independent reflections are missing. Given the small cell and some inherent limitations in the geometry of the Bruker, 10 missing reflections are hardly surprising! Personally, I do not think we have a "serious problem" here.


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

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

CsYbSe2

B. Deng and J. A. Ibers

Key indicators

checkCIF/PLATON results

CsYbSe₂