[Open access]

Acta Cryst. (2013). E69, i33
[ doi:10.1107/S1600536813011847 ]

(Thiocyanato-[kappa]S)tris(thiourea-[kappa]S)mercury(II) chloride

A. Shihabuddeen Syed, K. Rajarajan and M. NizamMohideen

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3 PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -0.374 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on Hg1 1.24 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.86A from N4 . 0.48 eA-3
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: C4 H12 Cl1 Hg1 N7 S4 Atom count from _chemical_formula_moiety:C4 H12 Cl2 Hg1 N7 S4 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 12 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 7.01 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Hg1 -- S1 .. 14.8 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Hg1 -- S2 .. 30.3 su PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.13 Ratio PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 55
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 2 ALERT type 5 Informative message, check

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