(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1064-o1066 [ doi:10.1107/S1600536806005198 ]

Cylopentylamine monohydrate

D. R. Allan

Online 17 February 2006

Key indicators

Single-crystal synchrotron study
T = 205 K
Mean (C-C) = 0.003 Å
R factor = 0.056
wR factor = 0.054
Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found



Alert level A
ABSTM02_ALERT_3_A  The ratio of expected to reported Tmax/Tmin(RR') is < 0.50
            Tmin and Tmax reported:      0.350     0.990
            Tmin(prime) and Tmax expected:      0.986     0.993
            RR(prime) =      0.356
            Please check that your absorption correction is appropriate.

Author Response: The crystal was grown from the melt in situ on the diffracometer. It gave the strongest intensities from a group of crystals that were also present in the capillary. As it appeared to be located at the side of this group (i.e. more towards the wall of the capillary) the absorption correction had to accommodate the highly anisotropic absorption paths through the sample.

 SADABS was also used to correct for the decay of the synchrotron
 x-ray beam which contributes to an apparent anisotropy as the data
 collection progresses.


Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT731_ALERT_1_C Bond    Calc     0.82(2), Rep    0.823(9) ......       2.22 su-Rat
              O1   -H1      1.555   1.555                                       
PLAT732_ALERT_1_C Angle   Calc      104(2), Rep    103.9(9) ......       2.22 su-Rat
              H1   -O1   -H2      1.555   1.555   1.555                         
PLAT735_ALERT_1_C D-H     Calc     0.82(2), Rep    0.823(9) ......       2.22 su-Rat
              O1   -H1      1.555   1.555                                       

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

   3 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
   0 ALERT type 4 Improvement, methodology, query or suggestion