(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, m90 [ doi:10.1107/S1600536808041913 ]

catena-Poly[[aqua(1,10-phenanthroline)cadmium(II)]--benzene-1,4-dicarboxylato]

H. Hu

Online 17 December 2008

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.006 Å
R factor = 0.033
wR factor = 0.081
Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   298.000
            Value of melting point given =     0.000
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.95      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.70 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    --  O1      ..       6.23 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    --  O4      ..       6.31 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C17     
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?

Alert level G
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C12    -C20           1.41 Ang. 
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          5      
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         22     
            C1  -CD1 -N1  -C9     84.50  0.70   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         28     
            C1  -CD1 -N1  -C20   -98.40  0.60   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         48     
            N1  -CD1 -C1  -O2   -101.90  0.60   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         54     
            N1  -CD1 -C1  -O1     80.30  0.60   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         57     
            CD1 -C1  -C2  -C3     -7.00  3.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         60     
            CD1 -C1  -C2  -C4    173.00  3.00   1.555   1.555   1.555   1.555  
PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............          1 Times

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   7 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check