(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2008). E64, i10 [ doi:10.1107/S1600536808000214 ]

Disodium tetraaquabis(sulfato)iron(II)

M. Hudák, J. G. Díaz and J. Kozísek

Online 9 January 2008

Key indicators

Single-crystal X-ray study
T = 301 K
Mean (Fe-O) = 0.001 Å
R factor = 0.018
wR factor = 0.048
Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96      
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ...     503.10 Ang-3
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        100 Ang. 
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          4      
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   O8      ..       5.30 su   

Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.398     0.720
            Tmin and Tmax expected:      0.349     0.705
            RR =      1.117
            Please check that your absorption correction is appropriate.

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

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