(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2009). E65, i3 [ doi:10.1107/S1600536808042384 ]

Dicaesium magnesium bis(dihydrogen phosphate(V)) dihydrate

R. Essehli, B. El Bali, M. Lachkar and M. Bolte

Online 17 December 2008

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (P-O) = 0.006 Å
R factor = 0.048
wR factor = 0.125
Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT731_ALERT_1_B Bond    Calc     0.84(6), Rep   0.839(10) ......       6.00 su-Ra
              O1W  -H1WA    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(7), Rep   0.839(10) ......       7.00 su-Ra
              O1W  -H1WB    1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc     0.84(6), Rep   0.839(10) ......       6.00 su-Ra
              O1W  -H1#     1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc     0.84(7), Rep   0.839(10) ......       7.00 su-Ra
              O1W  -H2#     1.555   1.555                                      

Alert level C
            Value of measurement temperature given =   173.000
            Value of melting point given =     0.000
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.79      
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97      
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        150 Ang. 
PLAT736_ALERT_1_C H...A   Calc     1.97(8), Rep     1.97(3) ......       2.67 su-Ra
              H2#  -O6      1.555   2.656                                      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      

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

   7 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
   1 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check