(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m2947-m2949 [ doi:10.1107/S1600536806040967 ]

Dibromo{4-bromo-2-[(3-dimethylaminopropylimino)methyl]phenolato}zinc(II)

S.-J. Peng and H.-Y. Hou

Online 18 October 2006

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.015 Å
R factor = 0.079
wR factor = 0.268
Data-to-parameter ratio = 19.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Br3    -   Zn1     ..      29.57 su   

Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.268
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.95      
PLAT084_ALERT_2_C High R2 Value ..................................       0.27      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.89 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.27 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Zn1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N2     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         15      

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C12 H17 Br3 N2 O1 Zn1
            Atom count from _chemical_formula_moiety:

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check