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Acta Cryst. (2014). E70, m167-m168
[ doi:10.1107/S1600536814007090 ]

Piperazine-1,4-diium bis­(hexa­hydroxido­hepta­oxidohexa­borato-[kappa]3O,O',O'')cobaltate(II) hexa­hydrate

N. Jamai, M. Rzaigui and S. A. Toumi


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checkCIF/PLATON results

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Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 2.421 Test value = 2.025 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RADNW01_ALERT_1_C The radiation wavelength lies outside the expected range for the supplied radiation type. Expected range 0.56080-0.56085 Wavelength given = 0.56087 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.44 Why ? PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 2.42 eA-3 PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O124 PLAT751_ALERT_4_C Bond Calc 0.85000, Rep 0.847(2) ...... Senseless su O3W -H1W3 1.555 1.555 # 40 PLAT752_ALERT_4_C Angle Calc 111.00, Rep 111(2) ...... Senseless su H2W3 -O3W -H1W3 1.555 1.555 1.555 # 66 PLAT755_ALERT_4_C D-H Calc 0.85000, Rep 0.847(2) ...... Senseless su O3W -H1W3 1.555 1.555 # 50 PLAT756_ALERT_4_C H...A Calc 2.24000, Rep 2.2407(19) ...... Senseless su H1W3 -O1 1.555 1.655 # 50 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 4 Why ? PLAT971_ALERT_2_C Check Calcd Residual Density 1.51A From C1 2.35 eA-3 PLAT975_ALERT_2_C Check Calcd Residual Density 0.81A From O3W 0.43 eA-3
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 15 Note PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 6 Why ? PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Co1 -- O1 .. 10.0 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Co1 -- O2 .. 5.6 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Co1 -- O4 .. 5.3 su PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 49 Do ! O1 -CO1 -O1 -B1 0.00 0.00 2.666 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 55 Do ! O2 -CO1 -O2 -B2 12.00 0.00 2.666 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 64 Do ! O4 -CO1 -O4 -B4 1.00 0.00 2.666 1.555 1.555 2.666 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 6 Note PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 Note H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 5 Note H2 O PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 12 Note PLAT910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) ..... 3 Why ?
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 13 ALERT level C = Check. Ensure it is not caused by an omission or oversight 14 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 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 10 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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