(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m1363-m1365 [ doi:10.1107/S160053680501888X ]

Bis(triethylaminium) hexaaquazinc(II) bis(naphthalene-1,6-disulfonate)

W.-G. Shan, H. Feng, L. Li, Z.-M. Jin and M.-L. Hu

Online 24 June 2005

Key indicators

Single-crystal X-ray study
T = 289 K
Mean (C-C) = 0.005 Å
R factor = 0.037
wR factor = 0.106
Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H16C   ..  H16C    ..       1.92 Ang.  

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.21 Ratio 
PLAT231_ALERT_4_C Hirshfeld Test (Solvent)   N      -   C15     ..       5.72 su    
PLAT231_ALERT_4_C Hirshfeld Test (Solvent)   C15    -   C16     ..       7.75 su    
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C11     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for          N     
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C15    -   C16    ...       1.40 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1       
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O9   -H9B     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.840(10) ......       3.00 su-Rat
              O7   -H7A     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O7   -H7B     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.840(10) ......       3.00 su-Rat
              O7   -H7A     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O7   -H7B     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O9   -H9B     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     2.03(3), Rep   2.030(10) ......       3.00 su-Rat
              H7A  -O6      1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.89(3), Rep   1.880(10) ......       3.00 su-Rat
              H9B  -O4      1.555   2.555                                       

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:   C32 H56 N2 O18 S4 Zn1
            Atom count from _chemical_formula_moiety:C12 H32 N2

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

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