(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m563-m565 [ doi:10.1107/S1600536806005976 ]

Di--acetato-bis[-2-hydroxy-N,N'-bis(2-oxidobenzyl)propane-1,3-diamine]bis(N,N'-dimethylformamide)trinickel(II) N,N'-dimethylformamide disolvate

M. Sari, O. Atakol, I. Svoboda and H. Fuess

Online 22 February 2006

Key indicators

Single-crystal X-ray study
T = 300 K
Mean (C-C) = 0.004 Å
R factor = 0.034
wR factor = 0.096
Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT355_ALERT_3_B Long    O-H Bond (0.82A)   O6     -   H6A    ...       1.11 Ang.  

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          1       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.68 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.68 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N3     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N4     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C22     
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........      O7^I^     
                    H6A    O7^I^                                                
PLAT717_ALERT_1_C D...A   Unknown or Inconsistent Label ..........      O7^I^     
                    O6     O7^I^                                                
PLAT718_ALERT_1_C D-H..A  Unknown or Inconsistent Label ..........      O7^I^     
                    O6     H6A    O7^I^                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C3 H7 N O                                                         

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion