Acta Cryst. (2006). E62, m3006-m3008  [ doi:10.1107/S1600536806042681 ]

catena-Poly[[[bis[(-)-O-bornyldithiocarbonato-²S,S']nickel(II)]--4,4'-bipyridine-²N:N'] chloroform disolvate]

D. Dakternieks, A. Duthie, C.-S. Lai and E. R. T. Tiekink

Online 25 October 2006

Key indicators

• Single-crystal X-ray study
• T = 223 K
• Mean (C-C) = 0.008 Å
• R factor = 0.059
• wR factor = 0.165
• Data-to-parameter ratio = 25.6

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.599     1.000
            Tmin(prime) and Tmax expected:      0.676     0.979
            RR(prime) =      0.868
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.86      
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.80 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.32 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.38 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.52 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C35     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C36     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7      
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl1    ..  S4      ..       3.49 Ang. 

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           30.10
           From the CIF: _reflns_number_total              11449
           Count of symmetry unique reflns         6453
           Completeness (_total/calc)            177.42%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4996
           Fraction of Friedel pairs measured     0.774
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C3     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C6     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C13    = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C17    = .          S      

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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