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Acta Cryst. (2013). E69, o782
[ doi:10.1107/S160053681301012X ]

An unknown solvate of 1-(2,4-dichlorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine

S. Sreenivasa, K. E. ManojKumar, H. C. Anitha, P. A. Suchetan, B. S. Palakshamurthy, Y. Jayashree and J. Tonannavar

Key indicators

checkCIF/PLATON results

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Datablock: I

Alert level C SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05 Absolute value of the parameter shift to su ratio given 0.089 Additional refinement cycles may be required. PLAT080_ALERT_2_C Maximum Shift/Error ............................ 0.09 PLAT480_ALERT_4_C Long H...A H-Bond Reported H18 .. O2 .. 2.70 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H17 .. N2 .. 2.70 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 5.560 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.594 9 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 3
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 6.81 PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of . 343 A   3 PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed ! PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 49 Perc. PLAT951_ALERT_5_G Reported and Calculated Kmax Values Differ by .. 4 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 9 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: Sreenivasa S, Anitha, H.C and Manojkumar K.E synthesized and characterized the compound. J Tonannavar and J.Yenagi collected the crystal data. Suchetan P. A and Palakshamurthy B. S solved, analyzed the data and prepared the publication material.

1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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