(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2007). E63, i92-i94 [ doi:10.1107/S1600536807008859 ]

Ammonium sodium fluorotrioxophosphate monohydrate

J. Fábry, M. Dusek and R. Krupková

Online 28 February 2007

Key indicators

Single-crystal X-ray study
T = 299 K
Mean (P-O) = 0.002 Å
R factor = 0.022
wR factor = 0.051
Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem...          m

Author Response: Indeed, there is such a pseudosymmetry, however, the lattice metric, R~int~ as well as trial refinements discard the structure in the space group type Pmn2~1~ as plausible (see the last paragraph of the Comment section).

PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem...          2

PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Spacegroup .      Pmn21

Author Response: see above.


Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.12      
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         P1     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         P1     

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      1.125
            Tmax scaled      0.925 Tmin scaled      0.712
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           26.52
           From the CIF: _reflns_number_total               1118
           Count of symmetry unique reflns          560
           Completeness (_total/calc)            199.64%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       558
           Fraction of Friedel pairs measured     0.996
           Are heavy atom types Z>Si present        yes

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

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