(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m457-m459 [ doi:10.1107/S1600536806003916 ]

Bis(tetra-n-butylammonium) tetrabromocadmate(II) toluene disolvate

A. Kropidlowska, J. Chojnacki and B. Becker

Online 8 February 2006

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.007 Å
Disorder in solvent or counterion
R factor = 0.041
wR factor = 0.095
Data-to-parameter ratio = 29.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
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) ...       2.66 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C3     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.20       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................       8.00 Perc. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C10    -   C12    ...       1.37 Ang.  

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           30.00
           From the CIF: _reflns_number_total               3926
           Count of symmetry unique reflns         2147
           Completeness (_total/calc)            182.86%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1779
           Fraction of Friedel pairs measured     0.829
           Are heavy atom types Z>Si present        yes

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

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