(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m751-m754 [ doi:10.1107/S1600536805008962 ]

Tetraaquabis(1,4-di-4-pyridyl-2,3-diaza-1,3-butadiene)zinc(II) bis(perchlorate) and its supramolecular assembly

E. Tirosh, R. Maman and I. Goldberg

Online 31 March 2005

Key indicators

Single-crystal X-ray study
T = 110 K
Mean (C-C) = 0.004 Å
Disorder in solvent or counterion
R factor = 0.058
wR factor = 0.152
Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of .     199.00 A   3

Author Response: Indeed, high residual electron-density peaks obtained in conventional refinement indicate presence of severely disordered solvent in these voids (probably methanol), which could not be reliably modeled and refined. The current CIF data represent SQUEEZE treated structure (Spek, 2003), with the undefined solvent excluded from the structural model.


Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for      CL20A     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.28       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      38.00 Perc. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              Cl O4                                                             

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

   1 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
   1 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion