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Acta Cryst. (2014). E70, m174-m175
[ doi:10.1107/S1600536814007569 ]

Poly[diaquatris([mu]6-4,6-dioxo-1,4,5,6-tetra­hydro-1,3,5-triazine-2-carboxylato)tripotassium]

S. Soudani, E. Aubert, E. Wenger, C. Jelsch, I. Gautier-Luneau and C. Ben Nasr


Key indicators

checkCIF/PLATON results

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Alert level B PLAT416_ALERT_2_B Short Intra D-H..H-D H12_4 .. H18B_5 .. 1.75 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O18_5 - H18B_5 ... Please Check PLAT926_ALERT_1_B Reported and Calculated R1 Differ by ......... -0.0101 Check PLAT927_ALERT_1_B Reported and Calculated wR2 Differ by ......... -0.0272 Check PLAT928_ALERT_1_B Reported and Calculated S value Differ by . -0.378
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 Note PLAT353_ALERT_3_C Long N-H (N0.87,N1.01A) N3_3 - H3_3 ... 1.01 Ang. PLAT353_ALERT_3_C Long N-H (N0.87,N1.01A) N5_3 - H5_3 ... 1.01 Ang. PLAT353_ALERT_3_C Long N-H (N0.87,N1.01A) N14_4 - H14_4 ... 1.02 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C2_3 - C7_3 ... 1.55 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C13_4 - C5_4 ... 1.54 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H12_4 .. O18_5 .. 2.66 Ang. PLAT702_ALERT_1_C Angle Calc 148.66(3), Rep 148.7(2), Dev.. 1.33 Sigma O18_5-K1_1 -O10_3 1.555 1.555 1.455 # 6 PLAT708_ALERT_1_C D-H..A Calc 149.7(2), Rep 150(2), Dev.. 1.50 Sigma N14_4-H14_4-O16_4 1.555 1.555 1.545 # 31 PLAT708_ALERT_1_C D-H..A Calc 149.7(2), Rep 150(2), Dev.. 1.50 Sigma N14_4-H14_4-O16_4 1.555 1.555 2.645 # 31 PLAT732_ALERT_1_C Angle Calc 117.83(11), Rep 117.8(4) ...... 3.64 su-Rat C6_3 -N1_3 -C2_3 1.555 1.555 1.555 # 11 PLAT732_ALERT_1_C Angle Calc 121.84(10), Rep 121.8(4) ...... 4.00 su-Rat C4_3 -N3_3 -C2_3 1.555 1.555 1.555 # 12 PLAT732_ALERT_1_C Angle Calc 124.16(11), Rep 124.2(4) ...... 3.64 su-Rat C4_3 -N5_3 -C6_3 1.555 1.555 1.555 # 15 PLAT732_ALERT_1_C Angle Calc 120.1(12), Rep 120(4) ...... 3.33 su-Rat C4_3 -N5_3 -H5_3 1.555 1.555 1.555 # 16 PLAT732_ALERT_1_C Angle Calc 115.8(12), Rep 116(4) ...... 3.33 su-Rat C6_3 -N5_3 -H5_3 1.555 1.555 1.555 # 17 PLAT732_ALERT_1_C Angle Calc 117.68(8), Rep 117.7(2) ...... 2.50 su-Rat C15_4-N14_4-H14_4 1.555 1.555 1.555 # 22 PLAT732_ALERT_1_C Angle Calc 122.16(13), Rep 122.2(5) ...... 3.85 su-Rat O17_4-C15_4-N14_4 1.555 1.555 1.555 # 25 PLAT732_ALERT_1_C Angle Calc 122.24(13), Rep 122.2(5) ...... 3.85 su-Rat O17_4-C15_4-N12_4 1.555 1.555 1.555 # 26 PLAT732_ALERT_1_C Angle Calc 105.0(16), Rep 105(5) ...... 3.13 su-Rat H18B_-O18_5-H18A_ 1.555 1.555 1.555 # 31 PLAT733_ALERT_1_C Torsion Calc 5.20(3), Rep 5.20(14) ...... 4.67 su-Rat K1_1-O17_-K2_2-O11_ 1.555 1.555 1.555 1.555 1 PLAT733_ALERT_1_C Torsion Calc -141.95(9), Rep -141.9(5) ...... 5.56 su-Rat K1_1-O17_-C15_-N14_ 1.555 1.555 1.555 1.555 2 PLAT733_ALERT_1_C Torsion Calc -5.11(3), Rep -5.11(14) ...... 4.67 su-Rat K1_1-O11_-K2_2-O17_ 1.555 1.555 1.555 1.555 4 PLAT733_ALERT_1_C Torsion Calc 139.83(9), Rep 139.8(5) ...... 5.56 su-Rat K1_1-O11_-C6_3-N1_3 1.555 1.555 1.555 1.555 6 PLAT733_ALERT_1_C Torsion Calc -5.25(3), Rep -5.25(14) ...... 4.67 su-Rat K2_2-O17_-K1_1-O11_ 1.555 1.555 1.555 1.555 7 PLAT733_ALERT_1_C Torsion Calc 119.46(4), Rep 119.46(17) ...... 4.25 su-Rat K2_2-O17_-K1_1-O18_ 1.555 1.555 1.555 1.555 8 PLAT733_ALERT_1_C Torsion Calc -133.07(12), Rep -133.1(5) ...... 4.17 su-Rat K2_2-O17_-C15_-N12_ 1.555 1.555 1.555 1.555 10 PLAT733_ALERT_1_C Torsion Calc 5.09(3), Rep 5.09(14) ...... 4.67 su-Rat K2_2-O11_-K1_1-O17_ 1.555 1.555 1.555 1.555 11 PLAT733_ALERT_1_C Torsion Calc 137.52(9), Rep 137.5(4) ...... 4.44 su-Rat K2_2-O11_-C6_3-N5_3 1.555 1.555 1.555 1.555 13 PLAT733_ALERT_1_C Torsion Calc -53.67(12), Rep -53.7(5) ...... 4.17 su-Rat C15_-O17_-K1_1-O18_ 1.555 1.555 1.555 1.555 51 PLAT735_ALERT_1_C D-H Calc 1.014(14), Rep 1.015(5) ...... 3 su-Rat N3_3 -H3_3 1.555 1.555 # 50 PLAT735_ALERT_1_C D-H Calc 0.970(17), Rep 0.971(8) ...... 2 su-Rat O18_5-H18A_ 1.555 1.555 # 50 PLAT736_ALERT_1_C H...A Calc 1.927(17), Rep 1.926(8) ...... 2.1 su-Rat H18A_-N1_3 1.555 1.565 # 50 PLAT737_ALERT_1_C D...A Calc 3.3976(14), Rep 3.3977(6) ...... 2.3 su-Rat N5_3 -O9_3 1.555 1.565 # 50 PLAT737_ALERT_1_C D...A Calc 2.9628(16), Rep 2.9628(7) ...... 2.3 su-Rat N12_4-O18_5 1.555 1.555 # 50 PLAT737_ALERT_1_C D...A Calc 3.1554(19), Rep 3.1553(6) ...... 3.2 su-Rat N14_4-O16_4 1.555 1.545 # 50 PLAT737_ALERT_1_C D...A Calc 3.1554(19), Rep 3.1553(7) ...... 2.7 su-Rat N14_4-O16_4 1.555 2.645 # 50 PLAT737_ALERT_1_C D...A Calc 3.3013(17), Rep 3.3013(8) ...... 2.1 su-Rat O18_5-O16_4 1.555 2.655 # 50 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.487 Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 25 Why ? PLAT976_ALERT_2_C Check Calcd Residual Density 1.09A From O7# -0.43 eA-3
Alert level G PLAT004_ALERT_5_G Polymeric Structure Found with Dimension ....... 3 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 27 Note PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.33 Ratio PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: K1_1 -- K1_1 .. 3.77 Ang. PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: K1_1 -- K2_2 .. 4.22 Ang. PLAT804_ALERT_5_G Number of ARU-Code Packing Problem(s) in PLATON 23 Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 14 Note PLAT910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) ..... 1 Why ? PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 107 Note PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... Please Check PLAT982_ALERT_1_G The K-f'= 0.203 Deviates from the IT-value 0.201
0 ALERT level A = Most likely a serious problem - resolve or explain 5 ALERT level B = A potentially serious problem, consider carefully 41 ALERT level C = Check. Ensure it is not caused by an omission or oversight 15 ALERT level G = General information/check it is not something unexpected 40 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 4 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: Soudani Sarra did the crystallization, wrote a paper draft and made the figures. Aubert, Emmanuel and Wenger, Emmanuel did the data collection and structure solving. Jelsch, Christian did the refinement and corrected the paper. Gautier-Luneau, Isabelle had the idea to study the compound and corrected the paper. Ben Nasr, Cherif directed scientifically Soudani Sarra and corrected the paper.

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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