(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2005). E61, m1506-m1508 [ doi:10.1107/S1600536805021100 ]

Bis(piperazinium) di--chloro-bis[tetrachlorobismuthate(III)] trihydrate

P.-F. Wu, X.-F. Tan, X.-G. Meng, D.-S. Li, Y.-L. Zhu and Y.-G. Wei

Online 9 July 2005

Key indicators

Single-crystal X-ray study
T = 291 K
Mean (C-C) = 0.010 Å
R factor = 0.036
wR factor = 0.100
Data-to-parameter ratio = 26.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95       
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Bi     -   Cl1     ..      10.41 su    

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.25
           From the CIF: _diffrn_reflns_theta_full          28.25
           From the CIF: _reflns_number_total               3240
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3424
           Completeness (_total/calc)             94.63%
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Bi     -   Cl2     ..       9.48 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Bi     -   Cl4     ..       5.72 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Bi     -   Cl1_a   ..       8.07 su    
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4       
              H2 O                                                              

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   8 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
   4 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
   2 ALERT type 4 Improvement, methodology, query or suggestion