Acta Cryst. (2009). E65, m321-m322  [ doi:10.1107/S1600536809005893 ]

(1-Butyl-1,4-diazabicyclo[2.2.2]octon-1-ium-N⁴)trichloridocobalt(II)

S. Luachan, B. Yotnoi, T. J. Prior and A. Rujiwatra

Online 25 February 2009

Key indicators

• Single-crystal synchrotron study
• T = 120 K
• Mean (C-C) = 0.007 Å
• R factor = 0.045
• wR factor = 0.098
• Data-to-parameter ratio = 30.2

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   120.000
            Value of melting point given =     0.000
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.89 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.58 Ratio
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      

Alert level G
  ABSMU_01  Radiation type not identified. Calculation of
            _exptl_absorpt_correction_mu not performed.
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      1.297
            Tmax scaled      0.967 Tmin scaled      0.774
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           30.70
           From the CIF: _reflns_number_total               8831
           Count of symmetry unique reflns         5185
           Completeness (_total/calc)            170.32%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3646
           Fraction of Friedel pairs measured     0.703
           Are heavy atom types Z>Si present        yes
PLAT092_ALERT_4_G Check: Wavelength given is not Cu,Mo or Ag Ka ..       0.69 Ang. 

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

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

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