[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m1228
[ doi:10.1107/S1600536812036379 ]

Dilithium 1,2,5-thiadiazolidine-3,4-dione 1,1-dioxide dihydrate

D. W. McOwen, S. A. Delp, P. D. Boyle and W. A. Henderson


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A DIFF019_ALERT_1_A _diffrn_standards_number is missing Number of standards used in measurement. DIFF020_ALERT_1_A _diffrn_standards_interval_count and _diffrn_standards_interval_time are missing. Number of measurements between standards or time (min) between standards. DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing Percentage decrease in standards intensity.
Alert level C PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.55 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 15 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 7
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 42.74 From the CIF: _reflns_number_total 3899 From the CIF: _diffrn_reflns_limit_ max hkl 12. 19. 18. From the CIF: _diffrn_reflns_limit_ min hkl -13. -18. -16. TEST1: Expected hkl limits for theta max Calculated maximum hkl 13. 21. 18. Calculated minimum hkl -13. -21. -18. PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT022_ALERT_3_G Ratio Unique / Expected Reflections (too) Low .. 0.816 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 87 O2 -LI1 -O1W -LI1 -58.90 0.90 4.565 1.555 1.555 3.656 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 96 O1 -LI2 -O2W -LI1 -4.00 0.60 1.554 1.555 1.555 1.555 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 4 PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.50 Ratio PLAT793_ALERT_4_G The Model has Chirality at S1 (Verify) .... R PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............ 1 Times PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 813 PLAT951_ALERT_5_G Reported and Calculated Kmax Values Differ by .. 2
3 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 12 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check

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