(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, m968-m970 [ doi:10.1107/S1600536807009580 ]

Di--chlorido-bis{[(3,4-)-2,5-dimethylhex-3-yne-2,5-diol]copper(I)}

W. Imhof, A. Schmidt and D. Walther

Online 7 March 2007

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.052
wR factor = 0.143
Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............      24.98 Deg. 
PLAT366_ALERT_2_B Short? C(sp?)-C(sp?) Bond  C1     -   C2     ...       1.23 Ang. 
PLAT366_ALERT_2_B Short? C(sp?)-C(sp?) Bond  C9     -   C10    ...       1.22 Ang. 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1     ..  H4      ..       2.00 Ang. 

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.370     0.680
            Tmin and Tmax expected:      0.315     0.691
            RR =      1.194
            Please check that your absorption correction is appropriate.
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.20      
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.02      
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) .        200 Ang. 
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000)        3000 Deg. 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.52 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        Cl1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check