Acta Cryst. (2005). E61, m1337-m1339  [ doi:10.1107/S1600536805018271 ]

A gadolinium-based metal-organic framework, poly[[tris(₄-benzene-1,4-dicarboxylato)bis(₂-N,N-diethylformamide)digadolinium(III)] monohydrate]

R. D. Poulsen, J. Overgaard, M.-A. Chevallier, H. F. Clausen and B. B. Iversen

Online 17 June 2005

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.002 Å
• H-atom completeness 95%
• Disorder in main residue
• R factor = 0.022
• wR factor = 0.054
• Data-to-parameter ratio = 41.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...      10.00 Ratio 

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       9.29 Ratio 

Alert level C
CHEMW01_ALERT_1_C  The difference between the given and expected weight for
            compound is greater 1 mass unit. Check that all hydrogen
            atoms have been taken into account.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.69       
PLAT213_ALERT_2_C Atom C20     has ADP max/min Ratio .............       3.90 prolat
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.74 Ratio 

PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C15     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      13.00 Perc. 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.38 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:C34 H36 Gd2 N2 O15
            Atom count from the _atom_site data:  C34 H34 Gd2 N2 O15
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    4
           From the CIF: _chemical_formula_sum  C34 H36 Gd2 N2 O15
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        136.00    136.00    0.00
           H        144.00    136.00    8.00
           Gd         8.00      8.00    0.00
           N          8.00      8.00    0.00
           O         60.00     60.00    0.00
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           43.01
           From the CIF: _reflns_number_total              11366
           From the CIF: _diffrn_reflns_limit_ max hkl   29.   20.   32.
           From the CIF: _diffrn_reflns_limit_ min hkl  -33.  -20.  -33.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   34.   21.   35.
           Calculated minimum hkl  -34.  -21.  -35.

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

   7 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

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