(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o2159 [ doi:10.1107/S1600536808033965 ]

1,3-Bis(4-methoxyphenyl)imidazolidium chloride monohydrate

Y. Wan, H. Xin, X. Chen, H. Xu and H. Wu

Online 22 October 2008

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.029
wR factor = 0.076
Data-to-parameter ratio = 7.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT707_ALERT_1_A D...A   Calc    8.750(3), Rep    3.474(3), Dev..    1758.67 Sigma
              C2   -CL1     1.555   3.545                                      
PLAT726_ALERT_1_A H...A   Calc     9.16000, Rep     2.69000 Dev...       6.47 Ang. 
              H2A  -CL1     1.555   3.545                                      
PLAT728_ALERT_1_A D-H..A  Calc       61.00, Rep      142.00 Dev...      81.00 Deg. 
              C2   -H2A  -CL1     1.555   1.555   3.545                        

Alert level C
            Value of measurement temperature given =   298.000
            Value of melting point given =     0.000
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.00      
PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro .          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT127_ALERT_1_C Implicit Hall Symbol  Inconsistent with Explicit      -C 2y      

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           25.00
           From the CIF: _reflns_number_total                749
           Count of symmetry unique reflns          751
           Completeness (_total/calc)             99.73%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present        yes

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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   0 ALERT type 5 Informative message, check