(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, m102-m104 [ doi:10.1107/S1600536803027752 ]

Tetra--chloro-chloro(N,N,N',N'-tetramethylethane-1,2-diamine)(1,1,3-trimethyl-2-imidazolium)dicopper(I)copper(II)

R. J. Butcher, C. George and A. P. Purdy

Online 19 December 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.034
wR factor = 0.077
Data-to-parameter ratio = 18.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT213_ALERT_2_A Atom C41B    has ADP max/min Ratio .............       6.00 oblate

Alert level B
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.71       
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.93 Ratio 
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....       C3AB     

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.232     0.400
            Tmin' and Tmax expected:      0.299     0.400
            RR' =      0.776
            Please check that your absorption correction is appropriate.
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.052
            Additional refinement cycles may be required.
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT213_ALERT_2_C Atom C12A    has ADP max/min Ratio .............       3.30 oblate
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.25 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        N1A     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        N4A     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      20.00 Perc. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         16       
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      15.70 Deg.  
              C12B -N1A  -C11A    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       9.10 Deg.  
              C11B -N1A  -C12A    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      31.70 Deg.  
              C2AA -N1A  -C2AB    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      16.20 Deg.  
              C42A -N4A  -C42B    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      10.80 Deg.  
              C41A -N4A  -C41B    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      28.90 Deg.  
              C3AB -N4A  -C3AA    1.555   1.555   1.555                         

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           28.35
           From the CIF: _reflns_number_total               5275
           Count of symmetry unique reflns         2845
           Completeness (_total/calc)            185.41%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2430
           Fraction of Friedel pairs measured     0.854
           Are heavy atom types Z>Si present          yes

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion