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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

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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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