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Acta Cryst. (2005). E61, m790-m792  [ doi:10.1107/S1600536805009359 ]

Tridecaaquadinitratohexasodium(I) bis[(trans-cyclohexane-1,2-diyldinitrilotetraacetato)nickelate(II)]

Y.-X. Long, L.-S. Long, R.-B. Huang, L.-S. Zheng and S. W. Ng

Online 31 March 2005

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       4.82 Ratio
Author Response: There is a larger than usual U~eq~ range for the oxygen atoms in the cationic [(H~2~O)~13~(NO~3~)~2~Na~6~] part because some of the water molecules form strong hydrogen bonds and others weak hydrogen bonds. One of the water molecules (O1w) forms only one hydrogen bond, and the bond is weak. There is a large residual peak near O1w but this peak could not be modeled as a disorder component of O1w. 
 The nitrate group, which interacts with only one Na atom, shows larger
 vibrations in the O atoms, and some restraints were applied to the group.  It
 could not be refined as two groups sharing a common O atom.

PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        Na1
Author Response: The atom having the large U~eq~ that is linked to Na1 is the O1w water molecule. The reason for the large U~eq~ is explained above. 

Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.82 Ratio 
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O9     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N3
Author Response: The atom having the large U~eq~ that is linked to Na1 is the O1w water molecule. The reason for the large U~eq~ is explained above. 
PLAT415_ALERT_2_B Short Inter D-H..H-X       H1W2   ..  H4A     ..       2.04 Ang.  
PLAT733_ALERT_1_B Torsion Calc     -1.9(4), Rep    -1.90(7) ......       5.71 su-Rat
              O2W -NA1 -O2W -NA2    2.556   1.555   1.555   1.555               


Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.31       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    N     Ueq(max)/Ueq(min) ...       3.32 Ratio
Author Response: There is a larger than usual U~eq~ range for the oxygen atoms in the cationic [(H~2~O)~13~(NO~3~)~2~Na~6~] part because some of the water molecules form strong hydrogen bonds and others weak hydrogen bonds. One of the water molecules (O1w) forms only one hydrogen bond, and the bond is weak. There is a large residual peak near O1w but this peak could not be modeled as a disorder component of O1w. 
 The nitrate group, which interacts with only one Na atom, shows larger
 vibrations in the O atoms, and some restraints were applied to the group.  It
 could not be refined as two groups sharing a common O atom.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Na4
Author Response: The atom having the large U~eq~ that is linked to Na1 is the O1w water molecule. The reason for the large U~eq~ is explained above. 
PLAT410_ALERT_2_C Short Intra H...H Contact  H4B    ..  H6A     ..       1.96 Ang.  
PLAT410_ALERT_2_C Short Intra H...H Contact  H9B    ..  H14B    ..       1.96 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         11       
PLAT726_ALERT_1_C H...A   Calc     2.28279, Rep     2.27000 Dev...       0.01 Ang.  
              H1#  -O4      1.555   4.546                                       


Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C28 H62 N6 Na6 Ni2 O35
            Atom count from _chemical_formula_moiety:C28 H62 N6 Na6 O35


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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 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

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