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Acta Cryst. (2012). E68, m1329
[ doi:10.1107/S1600536812040846 ]
Bis[5-(pyridin-2-yl)pyrazine-2-carbonitrile-![[kappa]](http://journals.iucr.org/logos/entities/kappa_rmgif.gif)
2N4,N5](trifluoroacetato-O)silver(I)
J. Li, X. C. Jia, J. Qi, Y. Y. Liu and Y. Ding
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.010 Å
- R factor = 0.044
- wR factor = 0.129
- Data-to-parameter ratio = 12.1
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C22
| Author Response: The high U(eq) value compared to neighbors for
the C22 and C44 atoms of the trifluoroacetate can be ascribed to the large
thermal vibration of the tail of the anion at room temperature.
|
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C44
| Author Response: The high U(eq) value compared to neighbors for
the C22 and C44 atoms of the trifluoroacetate can be ascribed to the large
thermal vibration of the tail of the anion at room temperature.
|
PLAT434_ALERT_2_B Short Inter HL..HL Contact F2 .. F5 . 2.59 Ang.
| Author Response: It represents a normal although quite short halogen...halogen contact
(see main text).
|
Alert level C
PLAT213_ALERT_2_C Atom F1 has ADP max/min Ratio ..... 3.1 prola
PLAT234_ALERT_4_C Large Hirshfeld Difference F2 -- C22 .. 0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference F3 -- C22 .. 0.18 Ang.
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N14
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C23
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C34
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C13
| Author Response: The high U(eq) value compared to neighbors for
the C22 and C44 atoms of the trifluoroacetate can be ascribed to the large
thermal vibration of the tail of the anion at room temperature.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15
| Author Response: The high U(eq) value compared to neighbors for
the C22 and C44 atoms of the trifluoroacetate can be ascribed to the large
thermal vibration of the tail of the anion at room temperature.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21
| Author Response: The high U(eq) value compared to neighbors for
the C22 and C44 atoms of the trifluoroacetate can be ascribed to the large
thermal vibration of the tail of the anion at room temperature.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C24
| Author Response: The high U(eq) value compared to neighbors for
the C22 and C44 atoms of the trifluoroacetate can be ascribed to the large
thermal vibration of the tail of the anion at room temperature.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C33
| Author Response: The high U(eq) value compared to neighbors for
the C22 and C44 atoms of the trifluoroacetate can be ascribed to the large
thermal vibration of the tail of the anion at room temperature.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C35
| Author Response: The high U(eq) value compared to neighbors for
the C22 and C44 atoms of the trifluoroacetate can be ascribed to the large
thermal vibration of the tail of the anion at room temperature.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C43
| Author Response: The high U(eq) value compared to neighbors for
the C22 and C44 atoms of the trifluoroacetate can be ascribed to the large
thermal vibration of the tail of the anion at room temperature.
|
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0105 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 25.01
From the CIF: _reflns_number_total 7881
Count of symmetry unique reflns 4393
Completeness (_total/calc) 179.40%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 3488
Fraction of Friedel pairs measured 0.794
Are heavy atom types Z>Si present yes
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 8
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ?
PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C2 - C10 ... 1.44 Ang.
PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C13 - C20 ... 1.45 Ang.
PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C24 - C32 ... 1.44 Ang.
PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C35 - C42 ... 1.46 Ang.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 10
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 45 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain
3 ALERT level B = A potentially serious problem, consider carefully
16 ALERT level C = Check. Ensure it is not caused by an omission or oversight
9 ALERT level G = General information/check it is not something unexpected
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
21 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
3 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
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