[HTML version][PDF version][Article Abstract][CIF][3d view][Structure Factors][Supplementary Material][Issue contents]  [Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m55-m56  [ doi:10.1107/S1600536811053311 ]

catena-Poly[[(diaquacalcium)-bis([mu]-2-fluorobenzoato)-1':1[kappa]3O:O,O';1:1''[kappa]3O,O':O] 2,2'-bipyridine hemisolvate]

B.-S. Zhang, J.-L. Lin, X.-F. Jin, R. Huang and L.-L. Luo

Online 17 December 2011


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O2 - H2B ... ? PLAT774_ALERT_1_B Suspect X-Y Bond in CIF: CA1 -- CA1 .. 4.05 Ang. PLAT774_ALERT_1_B Suspect X-Y Bond in CIF: CA1 -- CA1 .. 4.11 Ang.
Alert level C PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 2 PLAT213_ALERT_2_C Atom C13 has ADP max/min Ratio ..... 3.3 prola PLAT213_ALERT_2_C Atom C16 has ADP max/min Ratio ..... 3.2 prola PLAT213_ALERT_2_C Atom C18 has ADP max/min Ratio ..... 3.1 prola PLAT213_ALERT_2_C Atom C13' has ADP max/min Ratio ..... 3.3 prola PLAT213_ALERT_2_C Atom C16' has ADP max/min Ratio ..... 3.2 prola PLAT213_ALERT_2_C Atom C18' has ADP max/min Ratio ..... 3.1 prola PLAT230_ALERT_2_C Hirshfeld Test Diff for C13 -- C14 .. 5.3 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C13 -- C19 .. 5.2 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C19 -- C13' .. 5.8 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O5 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0085 Ang PLAT480_ALERT_4_C Long H...A H-Bond Reported H2B .. F1 .. 2.62 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 5 PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on Ca1 1.04 eA-3
Alert level G PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 1 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.03000 Deg. PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C14 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 26 Perc. PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.14 Ratio PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 174 C13 -C19 -C13' 1.555 1.555 1.555 4.80 Deg. PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 16 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 13 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 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

Copyright © International Union of Crystallography
IUCr Webmaster