Acta Cryst. (2004). E60, m498-m500  [ doi:10.1107/S1600536804004982 ]

(1H-Benzotriazole-N³)trichlorocobalt(III)-1H-benzotriazole-water (1/1/1)

Z.-F. Zhang, L.-X. Li, X.-Q. Wang, C.-Z. Xie, R.-J. Wang and G.-Q. Shen

Online 31 March 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.007 Å
• R factor = 0.029
• wR factor = 0.064
• Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found





Alert level A
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?
PLAT057_ALERT_3_A Correction for Absorption Required   RT(exp) ...       1.33       

Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O1W    -   H1A    ...          ?       

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Co1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Co2     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1A    ..  H2A     ..       2.11 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1A    ..  CL4     ..       2.89 Ang.  

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               4846
           Count of symmetry unique reflns         3926
           Completeness (_total/calc)            123.43%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       920
           Fraction of Friedel pairs measured     0.234
           Are heavy atom types Z>Si present          yes

   2 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   6 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

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