(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m1431-m1433 [ doi:10.1107/S1600536804022512 ]

Tris(allylthiourea-S)chlorozinc(II) chloride

H.-Q. Sun, W.-T. Yu, D.-R. Yuan, X.-Q. Wang and X. Gang

Online 18 September 2004

Key indicators

Single-crystal X-ray study
T = 293 K
R factor = 0.037
wR factor = 0.093
Data-to-parameter ratio = 29.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.66 Ratio 
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Zn1    -   Cl1     ..       9.20 su    
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.29       
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C2     -   C3     ...       1.40 Ang.  
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C3     -   C4     ...       1.21 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               2190
           Count of symmetry unique reflns         1108
           Completeness (_total/calc)            197.65%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1082
           Fraction of Friedel pairs measured     0.977
           Are heavy atom types Z>Si present        yes

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

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