Acta Cryst. (2004). E60, m1147-m1150  [ doi:10.1107/S1600536804017295 ]

A chiral facially coordinated Cu^II complex derived from a tridentate bis(benzimidazole) ligand: bis[(S,S)-1,2-dimethoxy-1,2-bis(1-methylbenzimidazol-2-yl)ethane]copper(II) bis(tetrafluoroborate) acetonitrile disolvate

R. T. Stibrany, H. J. Schugar and J. A. Potenza

Online 24 July 2004

Key indicators

• Single-crystal X-ray study
• T = 238 K
• Mean (C-C) = 0.012 Å
• Disorder in solvent or counterion
• R factor = 0.051
• wR factor = 0.149
• Data-to-parameter ratio = 9.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         98 PerFit
PLAT113_ALERT_2_B ADDSYM Suggests Possible Pseudo/New Spacegroup .        P-1     

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.681     1.000
            Tmin' and Tmax expected:      0.853     0.979
            RR' =      0.782
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.78       
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98       
PLAT216_ALERT_3_C Disordered F24A    (An/Solv) ADP max/min Ratio         6.80       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.74 Ratio 
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors  for       F21A     
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors  for        F22     
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors  for        F23     
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors  for       F24A     
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors  for       F12A     
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors  for       F12B     
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors  for       F13B     
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors  for       F14A     
PLAT244_ALERT_4_C Low  Solvent U(eq) as Compared to Neighbors  for        F24     
PLAT244_ALERT_4_C Low  Solvent U(eq) as Compared to Neighbors  for         B2     
PLAT244_ALERT_4_C Low  Solvent U(eq) as Compared to Neighbors  for         B1     
PLAT244_ALERT_4_C Low  Solvent U(eq) as Compared to Neighbors  for         C1     
PLAT244_ALERT_4_C Low  Solvent U(eq) as Compared to Neighbors  for         C3     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      30.00 Perc. 
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         12       

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           25.09
           From the CIF: _reflns_number_total               6750
           Count of symmetry unique reflns         4268
           Completeness (_total/calc)            158.15%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2482
           Fraction of Friedel pairs measured     0.582
           Are heavy atom types Z>Si present          yes

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

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

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