Acta Cryst. (2006). E62, m1725-m1727  [ doi:10.1107/S1600536806023683 ]

Poly[bis(guanidinium) [diaquabis(₃-hydrogencitrato)-₂-oxalato-dineodymium(III)] heptahydrate]

M. S. Grigoriev, C. Den Auwer, D. Meyer and P. Moisy

Online 6 July 2006

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.007 Å
• H-atom completeness 66%
• Disorder in solvent or counterion
• R factor = 0.033
• wR factor = 0.074
• Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W     

 PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W
 RESPONSE: H-atoms were not located
  H-atoms were not located

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W     

 PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W
 RESPONSE: H-atoms were not located
  H-atoms were not located

PLAT430_ALERT_2_A Short Inter D...A Contact  O4W'   ..  O3W     ..       2.48 Ang.  

 PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..   2.19 Ang.
 RESPONSE: Disordered crystallization water molecules
  Disordered crystallization water molecules

PLAT430_ALERT_2_A Short Inter D...A Contact  O4W    ..  O5W     ..       2.19 Ang.  

 PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..   2.19 Ang.
 RESPONSE: Disordered crystallization water molecules
  Disordered crystallization water molecules


Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O4W'   ..  O5W     ..       2.77 Ang.  

 PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..   2.19 Ang.
 RESPONSE: Disordered crystallization water molecules
  Disordered crystallization water molecules

PLAT430_ALERT_2_B Short Inter D...A Contact  O2W    ..  O3      ..       2.70 Ang.  

 PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..   2.19 Ang.
 RESPONSE: Disordered crystallization water molecules
  Disordered crystallization water molecules

PLAT430_ALERT_2_B Short Inter D...A Contact  O2W    ..  O7      ..       2.81 Ang.  

 PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..   2.19 Ang.
 RESPONSE: Disordered crystallization water molecules
  Disordered crystallization water molecules

PLAT430_ALERT_2_B Short Inter D...A Contact  O5W    ..  O8      ..       2.81 Ang.  

 PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..   2.19 Ang.
 RESPONSE: Disordered crystallization water molecules
  Disordered crystallization water molecules


Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    1
           From the CIF: _chemical_formula_weight          1037.02
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   16.00  192.18
           H         1.01   26.00   26.21
           N        14.01    6.00   84.04
           O        16.00   27.00  431.97
           Nd      144.24    2.00  288.48
           Calculated formula weight             1022.88
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................    1037.02       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.02       
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      17.00 Perc. 
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C7     -   C7_a   ...       1.54 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  O2W    ..  O3W     ..       2.85 Ang.  

 PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..   2.19 Ang.
 RESPONSE: Disordered crystallization water molecules
  Disordered crystallization water molecules

PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1       
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.841(19) ......       2.11 su-Rat
              O1W  -H1A     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.841(19) ......       2.11 su-Rat
              O1W  -H1A     1.555   1.555                                       
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.28 Ratio 

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C16 H40 N6 Nd2 O27
            Atom count from the _atom_site data:  C16 H26 N6 Nd2 O27
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    1
           From the CIF: _chemical_formula_sum  C16 H40 N6 Nd2 O27
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         16.00     16.00    0.00
           H         40.00     26.00   14.00
           N          6.00      6.00    0.00
           Nd         2.00      2.00    0.00
           O         27.00     27.00    0.00

   4 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 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
   4 ALERT type 4 Improvement, methodology, query or suggestion

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