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Acta Cryst. (2003). E59, o1546-o1548  [ doi:10.1107/S160053680302018X ]


H. Kooijman, A. L. Spek, F. H. Beijer, R. P. Sijbesma and E. W. Meijer

Key indicators

checkCIF/PLATON results

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Alert level A RINTA01_ALERT_3_A The value of Rint is greater than 0.20 Rint given 0.284
Author Response:
 The crystals of the title compound diffracted very poorly, displaying
 broad and weak reflections. Measured intensities therefore have a high
 sigma(I), as is shown by R(sigma) (data item _diffrn_reflns_av_sigmaI/netI)
 which amounts to 0.1998. As a consequence, R(int) will also be
 relatively high. A value of R(int) which is about 1.5 that of R(sigma)
 is not unusual. Upon merging 13314 measured reflections into 3141
 unique reflections, shelxl-97 marked only 182 to be significantly

 Several batches of the compound were crystallized. A total of 6
 different crystals were placed on the diffractometer. All of these
 showed poor diffraction. Full data were collected for three different
 crystals, all of which showed high R(int) values (up to 0.42). After
 solving the structure, all data sets revealed essentially the same
 structure. None of the data sets showed any of the classic signs of

PLAT020_ALERT_3_A The value of Rint is greater than 0.10 .........       0.28       
Author Response:
 See _vrf_RINTA01_1, given above.

Alert level B PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 35 Perc. PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ..... = 3
Alert level C PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor .... 2.19 PLAT301_ALERT_3_C Main Residue Disorder ......................... 12.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT411_ALERT_2_C Short Inter H...H Contact H118 .. H207 = 2.13 Ang.
2 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 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 5 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

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