(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m85-m87 [ doi:10.1107/S160053680302823X ]

Low-temperature phase of diaqua(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate

J. W. Bats, A. Rivas Nass and A. S. K. Hashmi

Online 19 December 2003

Key indicators

Single-crystal X-ray study
T = 152 K
Mean (C-C) = 0.012 Å
R factor = 0.055
wR factor = 0.140
Data-to-parameter ratio = 21.3

checkCIF/PLATON results

No syntax errors found




Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      3.788
            Test value =      3.375
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       3.79 e/A   3
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         S1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C17     
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.09       
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         12       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          8       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              C F3 O3 S                                                         

Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.414     0.872
            Tmin' and Tmax expected:      0.471     0.839
            RR' =      0.847
            Please check that your absorption correction is appropriate.

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   2 ALERT type 4 Improvement, methodology, query or suggestion