(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m1196-m1198 [ doi:10.1107/S1600536804016939 ]

catena-Poly[[[triaquabis(2,6-diacetamidobenzoato)terbium(III)]--2,6-diacetamidobenzoato] monohydrate]

A. Onoda, T. Okamura, H. Yamamoto and N. Ueyama

Online 31 July 2004

Key indicators

Single-crystal X-ray study
T = 200 K
Mean (C-C) = 0.005 Å
R factor = 0.028
wR factor = 0.083
Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.55 Ratio 
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H14    ..  H19     ..       2.06 Ang.  

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.562     0.675
            Tmin' and Tmax expected:      0.666     0.674
            RR' =      0.842
            Please check that your absorption correction is appropriate.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.82       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.19 Ratio 
PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ......        C28     
PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ......        C30     
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H10    ..  H26     ..       2.13 Ang.  

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

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