[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m746-m747
[ doi:10.1107/S1600536812019848 ]

Triaqua-1[kappa]O,2[kappa]2O-bis(2,2'-bipyridine)-1[kappa]2N,N';2[kappa]2N,N'-chlorido-1[kappa]Cl-[mu]-terephthalato-1:2[kappa]2O1:O4-dicopper(II) nitrate monohydrate

Y. Liu, Y.-L. Feng and D.-Z. Kuang


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) ..... 12 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 2
Alert level C PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 4 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of N5 PLAT314_ALERT_2_C Check Small Angle for H2O: Metal-O5 -H5B 90.70 Deg. PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0066 Ang PLAT420_ALERT_2_C D-H Without Acceptor Cu2 - H5B ... ? PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 42 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 72 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 2 PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 17.29
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 8 PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 2 Units PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.03000 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 PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cu2 -- Cl1 .. 24.0 su PLAT303_ALERT_2_G Full Occupancy H-Atom H5B with # Connections 2.00 PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu1 (II) 2.22 PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu2 (II) 2.16
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 9 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 2 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check

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