[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o375
[ doi:10.1107/S1600536813003292 ]

3,3'-(1-Oxopropane-1,3-diyl)bis(1,3-thiazolidine-2-thione) chlorobenzene hemisolvate

C. Franzel, A. Purdy and R. J. Butcher

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level A CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10 From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_weight 348.72 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 9.00 108.10 H 1.01 12.00 12.10 N 14.01 2.00 28.01 O 16.00 1.00 16.00 S 32.07 4.00 128.26 Cl 35.45 0.00 0.00 Calculated formula weight 292.47 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 13.71 Perc.
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0043 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.066
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:C12 H14.5 Cl0.5 N2 O1 S4 Atom count from the _atom_site data: C9 H12 N2 O1 S4 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 4 From the CIF: _chemical_formula_sum C12 H14.50 Cl0.50 N2 O S4 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 48.00 36.00 12.00 H 58.00 48.00 10.00 Cl 2.00 0.00 2.00 N 8.00 8.00 0.00 O 4.00 4.00 0.00 S 16.00 16.00 0.00 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT044_ALERT_1_G Calculated and Reported Dx Differ .............. ? PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of . 149 A   3 PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed ! PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 103 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
2 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 5 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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