(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2006). E62, i99-i102 [ doi:10.1107/S1600536806008397 ]

Reinvestigation of cadmium diphosphate

W. Bouchelaghem, M. R. Benloucif, M. Mayoufi, A. Benmoussa and K. J. Schenk

Online 22 March 2006

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (P-O) = 0.003 Å
R factor = 0.022
wR factor = 0.055
Data-to-parameter ratio = 11.8

checkCIF/PLATON results

No syntax errors found



Alert level A
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           29.07
           From the CIF: _diffrn_reflns_theta_full          29.07
           From the CIF: _reflns_number_total               1189
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1425
           Completeness (_total/calc)             83.44%

Author Response: We planned two runs, one at phi=0 deg and one at pohi=90 deg. Unfortunately, the crystal mysteriously disappeared after the first run.

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.83

Author Response: same answer as above!


Alert level C
PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced ..........          ?

   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion