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Acta Cryst. (2013). E69, o1266-o1267  [ doi:10.1107/S1600536813019223 ]

Bis(2,4,6-triaminopyrimidin-1-ium) sulfate pentahydrate

R. Nimthong, S. Chamchong, C. Pakawatchai, J. Mokhagul and Y. Wattanakanjana


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0043 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N6C - H6CB ... ? Check PLAT420_ALERT_2_C D-H Without Acceptor N6B - H6BA ... ? Check PLAT480_ALERT_4_C Long H...A H-Bond Reported H6BA .. O6B .. 2.64 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H6BA .. O15 .. 2.63 Ang. PLAT731_ALERT_1_C Bond Calc 0.83(4), Rep 0.826(19) ...... 2 su-Ra O10 -H10C 1.555 1.555 # 83 PLAT731_ALERT_1_C Bond Calc 0.86(5), Rep 0.856(19) ...... 3 su-Ra O11 -H11C 1.555 1.555 # 85 PLAT731_ALERT_1_C Bond Calc 0.86(5), Rep 0.854(19) ...... 3 su-Ra O11 -H11D 1.555 1.555 # 86 PLAT731_ALERT_1_C Bond Calc 0.82(4), Rep 0.821(19) ...... 2 su-Ra O12 -H12A 1.555 1.555 # 87 PLAT731_ALERT_1_C Bond Calc 0.81(5), Rep 0.808(19) ...... 3 su-Ra O13 -H13D 1.555 1.555 # 90 PLAT731_ALERT_1_C Bond Calc 0.81(4), Rep 0.807(19) ...... 2 su-Ra O14 -H14C 1.555 1.555 # 91 PLAT731_ALERT_1_C Bond Calc 0.82(5), Rep 0.813(19) ...... 3 su-Ra O14 -H14D 1.555 1.555 # 92 PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.836(19) ...... 2 su-Ra O15 -H15C 1.555 1.555 # 93 PLAT731_ALERT_1_C Bond Calc 0.83(5), Rep 0.830(19) ...... 3 su-Ra O15 -H15D 1.555 1.555 # 94 PLAT731_ALERT_1_C Bond Calc 0.81(4), Rep 0.816(19) ...... 2 su-Ra O16 -H16D 1.555 1.555 # 96 PLAT731_ALERT_1_C Bond Calc 0.82(4), Rep 0.820(19) ...... 2 su-Ra O17 -H17A 1.555 1.555 # 97 PLAT735_ALERT_1_C D-H Calc 0.83(4), Rep 0.826(19) ...... 2 su-Ra O10 -H10C 1.555 1.555 # 102 PLAT735_ALERT_1_C D-H Calc 0.86(5), Rep 0.856(19) ...... 3 su-Ra O11 -H11C 1.555 1.555 # 102 PLAT735_ALERT_1_C D-H Calc 0.86(5), Rep 0.856(19) ...... 3 su-Ra O11 -H11C 1.555 1.555 # 102 PLAT735_ALERT_1_C D-H Calc 0.86(5), Rep 0.854(19) ...... 3 su-Ra O11 -H11D 1.555 1.555 # 102 PLAT735_ALERT_1_C D-H Calc 0.82(4), Rep 0.821(19) ...... 2 su-Ra O12 -H12A 1.555 1.555 # 102 PLAT735_ALERT_1_C D-H Calc 0.82(4), Rep 0.821(19) ...... 2 su-Ra O12 -H12A 1.555 1.555 # 102 PLAT735_ALERT_1_C D-H Calc 0.81(5), Rep 0.808(19) ...... 3 su-Ra O13 -H13D 1.555 1.555 # 102 PLAT735_ALERT_1_C D-H Calc 0.81(4), Rep 0.807(19) ...... 2 su-Ra O14 -H14C 1.555 1.555 # 102 PLAT735_ALERT_1_C D-H Calc 0.81(4), Rep 0.807(19) ...... 2 su-Ra O14 -H14C 1.555 1.555 # 102 PLAT735_ALERT_1_C D-H Calc 0.82(5), Rep 0.813(19) ...... 3 su-Ra O14 -H14D 1.555 1.555 # 102 PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.836(19) ...... 2 su-Ra O15 -H15C 1.555 1.555 # 102 PLAT735_ALERT_1_C D-H Calc 0.83(5), Rep 0.830(19) ...... 3 su-Ra O15 -H15D 1.555 1.555 # 102 PLAT735_ALERT_1_C D-H Calc 0.83(5), Rep 0.830(19) ...... 3 su-Ra O15 -H15D 1.555 1.555 # 102 PLAT735_ALERT_1_C D-H Calc 0.81(4), Rep 0.816(19) ...... 2 su-Ra O16 -H16D 1.555 1.555 # 102 PLAT735_ALERT_1_C D-H Calc 0.82(4), Rep 0.820(19) ...... 2 su-Ra O17 -H17A 1.555 1.555 # 102 PLAT736_ALERT_1_C H...A Calc 1.89(5), Rep 1.90(2) ...... 2.5 su-Ra H11D -O3 1.555 1.555 # 102 PLAT736_ALERT_1_C H...A Calc 2.26(5), Rep 2.26(2) ...... 2.5 su-Ra H13D -O11 1.555 2.666 # 102 PLAT736_ALERT_1_C H...A Calc 1.95(5), Rep 1.95(2) ...... 2.5 su-Ra H14D -O11 1.555 2.566 # 102 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 30.608 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 4.750 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.221 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 4
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 28 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00200 Deg. PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for S2 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for S2B PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 11 % PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 25 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 40 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 57
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 39 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 32 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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