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Acta Cryst. (2005). E61, m1604-m1606  [ doi:10.1107/S1600536805023044 ]

catena-Poly[[silver(I)-[mu]2-1,1'-dimethyl-2,2'-biimidazole-[kappa]N3:N3'] nitrate 1.167-hydrate methanol 0.33-solvate]

L. M. Gruia, F. D. Rochon and A. L. Beauchamp

Online 23 July 2005

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT432_ALERT_2_A Short Inter X...Y Contact  O1X    ..  C2X     ..       2.10 Ang.
Author Response: This short contact is between two mutually exclusive disordered methanol positions (0.50 occupancies): methanol O1X-C1X is absent when O2X-C2X is present. Therefore, the short contact does not actually exist locally. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O2X    ..  C1X     ..       2.59 Ang.
Author Response: This short contact is between two mutually exclusive disordered methanol positions (0.50 occupancies): methanol O1X-C1X is absent when O2X-C2X is present. Therefore, the short contact does not actually exist locally. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C1X    ..  C2X     ..       2.60 Ang.
Author Response: This short contact is between two mutually exclusive disordered methanol positions (0.50 occupancies): methanol O1X-C1X is absent when O2X-C2X is present. Therefore, the short contact does not actually exist locally. 

Alert level B
CHEMW01_ALERT_1_B  The ratio of given/expected molecular weight as calculated
            from the _chemical_formula_sum lies outside
            the range 0.95 <> 1.05
            Calculated formula weight =   335.3723
            Formula weight given      =   363.4400
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for       O21A     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        N2B     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        N2A     
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H2X3   ..  H16B    ..       2.06 Ang.  
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H2X3   ..  H66B    ..       1.91 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  O4     ..  C1X     ..       2.76 Ang.
Author Response: This short contact is between two mutually exclusive disordered methanol positions (0.50 occupancies): methanol O1X-C1X is absent when O2X-C2X is present. Therefore, the short contact does not actually exist locally. 

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 ............       0.08 Ratio 
PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) .....         20 Ang.  
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....         20 Ang.  
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C14     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N3     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       9.00 Perc. 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      16.00 Perc. 
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O1X     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6       
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.14 Ratio 


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:   C8.33 H13.33 Ag1 N3 O4.5
            Atom count from _chemical_formula_moiety:C8.33 H13.654 Ag1 N5 O4.497
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:C8.33 H13.33 Ag1 N3 O4.5
            Atom count from the _atom_site data:  C8.333333 H13.33333 Ag1 N5 O4.
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z   12
           From the CIF: _chemical_formula_sum  C8.33 H13.33 Ag1 N3 O4.5
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         99.96    100.00   -0.04
           H        159.96    160.00   -0.04
           Ag        12.00     12.00    0.00
           N         36.00     60.00  -24.00
           O         54.00     54.00    0.00


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

  10 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
   1 ALERT type 3 Indicator that the structure quality may be low
   7 ALERT type 4 Improvement, methodology, query or suggestion

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