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Acta Cryst. (2012). E68, m52-m53  [ doi:10.1107/S1600536811053116 ]

Aquabis(4-fluorobenzoato-[kappa]O)bis(nicotinamide-[kappa]N1)copper(II) nicotinamide hemisolvate trihydrate

H. Necefoglu, F. E. Özbek, V. Öztürk, V. Adigüzel and T. Hökelek

Online 17 December 2011


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O16 - H162 ... ? PLAT420_ALERT_2_B D-H Without Acceptor O17 - H171 ... ? PLAT420_ALERT_2_B D-H Without Acceptor O19 - H192 ... ? PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 2
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT245_ALERT_2_C U(iso) H181 Smaller than U(eq) O18 by ... 0.011 AngSq PLAT245_ALERT_2_C U(iso) H182 Smaller than U(eq) O18 by ... 0.011 AngSq PLAT245_ALERT_2_C U(iso) H201 Smaller than U(eq) O20 by ... 0.030 AngSq PLAT245_ALERT_2_C U(iso) H202 Smaller than U(eq) O20 by ... 0.030 AngSq PLAT303_ALERT_2_C Full Occupancy H-Atom H161 with # Connections 2 PLAT303_ALERT_2_C Full Occupancy H-Atom H162 with # Connections 2 PLAT303_ALERT_2_C Full Occupancy H-Atom H171 with # Connections 2 PLAT303_ALERT_2_C Full Occupancy H-Atom H172 with # Connections 2 PLAT303_ALERT_2_C Full Occupancy H-Atom H181 with # Connections 2 PLAT303_ALERT_2_C Full Occupancy H-Atom H182 with # Connections 2 PLAT303_ALERT_2_C Full Occupancy H-Atom H201 with # Connections 2 PLAT303_ALERT_2_C Full Occupancy H-Atom H202 with # Connections 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 5 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 45
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 24 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 20.87 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 4 H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 9 H2 O PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu1 (II) 2.04 PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu2 (II) 2.04 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 34
0 ALERT level A = Most likely a serious problem - resolve or explain 4 ALERT level B = A potentially serious problem, consider carefully 17 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 17 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 3 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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