(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m574-m576 [ doi:10.1107/S1600536804008323 ]

Chlorobis(1,10-phenanthroline)copper(II) chloride methanol solvate 4.5-hydrate

L. Lu, S. Qin, P. Yang and M. Zhu

Online 17 April 2004

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.011 Å
R factor = 0.097
wR factor = 0.279
Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT413_ALERT_2_A Short Inter XH3 .. XHn     H20    ..  H25B    ..       1.65 Ang.  
PLAT432_ALERT_2_A Short Inter X...Y Contact  O3W    ..  C25     ..       2.44 Ang.  

Alert level B
PLAT214_ALERT_2_B Atom O2W     (Anion/Solvent) ADP max/min Ratio         5.60 prolat
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H11    ..  H25A    ..       2.05 Ang.  
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H12    ..  H25B    ..       2.09 Ang.  
PLAT415_ALERT_2_B Short Inter D-H..H-X       H3WB   ..  H25C    ..       2.07 Ang.  
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1A    ..  H1A     ..       1.30 Ang.  
PLAT417_ALERT_2_B Short Inter D-H..H-D       H2WB   ..  H2WB    ..       1.33 Ang.  
PLAT417_ALERT_2_B Short Inter D-H..H-D       H4WA   ..  H5WA    ..       1.98 Ang.  
PLAT417_ALERT_2_B Short Inter D-H..H-D       H4WA   ..  H5WB    ..       1.68 Ang.  
PLAT417_ALERT_2_B Short Inter D-H..H-D       H5WA   ..  H6WA    ..       2.00 Ang.  
PLAT420_ALERT_2_B D-H Without Acceptor       O5W    -   H5WA   ...          ?       
PLAT431_ALERT_2_B Short Inter HL..A Contact  Cl1    ..  Cl2     ..       3.16 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  O4W    ..  C25     ..       2.75 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  O4W    ..  C25     ..       2.75 Ang.  

Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.279
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT084_ALERT_2_C High R2 Value ..................................       0.28       
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    -   N2      ..       5.69 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    -   N4      ..       5.25 su    
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         11       
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          9     
            N4  -CU1 -N2  -C6     99.00  4.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         13     
            N4  -CU1 -N2  -C12   -82.00  4.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         25     
            N2  -CU1 -N4  -C24  -156.00  3.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         29     
            N2  -CU1 -N4  -C18    35.00  4.00   1.555   1.555   1.555   1.555   
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          9       

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  18 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
   5 ALERT type 4 Improvement, methodology, query or suggestion