Acta Cryst. (2006). E62, m2957-m2959  [ doi:10.1107/S1600536806040220 ]

Aqua(1,10-phenanthroline-²N,N')(pyridine-2,6-dicarboxylato-³N,O,O')nickel(II) monohydrate

P. Ramadevi, S. Kumaresan and N. Sharma

Online 18 October 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.004 Å
• R factor = 0.034
• wR factor = 0.081
• Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95      

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.80      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O11    -   C106    ..       5.28 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O21    -   C206    ..       5.09 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C203   -   C204    ..       5.07 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    -   O11     ..       5.36 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni2    -   O21     ..       7.00 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni2    -   N22     ..       5.82 su   
PLAT245_ALERT_2_C U(iso) H2W     Smaller than U(eq) O1W     by ...       0.02 AngSq
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C201   -   C206   ...       1.53 Ang. 

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.801
            Tmax scaled      0.799 Tmin scaled      0.796
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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