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Acta Cryst. (2006). E62, m472-m474 [ doi:10.1107/S1600536806004041 ]
Lithiation of the diaminopyridine protio-ligand MeC(2-C5H4N){CH2N(H)Mes}2 (Mes = 2,4,6-C6H2Me3)
Online 8 February 2006
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.005 Å
- Disorder in main residue
- R factor = 0.051
- wR factor = 0.054
- Data-to-parameter ratio = 7.3
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT390_ALERT_3_A Deviating Methyl C53 X-C-H Bond Angle ...... 51.00 Deg.
| Author Response: The bond angle referred to corresponds to Li3-C53_H34.
This is not a bond and the H atom was placed according to the difference map.
|
PROBLEM: Deviating Methyl C53 X-C-H Bond Angle ...... 61.00 Deg.
RESPONSE: The bond angle referred to corresponds to Li3-C53_H35.
The bond angle referred to corresponds to Li3-C53_H35.
This is not a bond and the H atom was placed according to the difference map.
PROBLEM: Deviating Methyl C53 X-C-H Bond Angle ...... 144.00 Deg.
RESPONSE: The bond angle referred to corresponds to Li3-C53_H38.
The bond angle referred to corresponds to Li3-C53_H38.
This is not a bond and the H atom was placed according to the difference map.
PLAT390_ALERT_3_A Deviating Methyl C53 X-C-H Bond Angle ...... 61.00 Deg.
| Author Response: The bond angle referred to corresponds to Li3-C53_H34.
This is not a bond and the H atom was placed according to the difference map.
|
PROBLEM: Deviating Methyl C53 X-C-H Bond Angle ...... 61.00 Deg.
RESPONSE: The bond angle referred to corresponds to Li3-C53_H35.
The bond angle referred to corresponds to Li3-C53_H35.
This is not a bond and the H atom was placed according to the difference map.
PROBLEM: Deviating Methyl C53 X-C-H Bond Angle ...... 144.00 Deg.
RESPONSE: The bond angle referred to corresponds to Li3-C53_H38.
The bond angle referred to corresponds to Li3-C53_H38.
This is not a bond and the H atom was placed according to the difference map.
PLAT390_ALERT_3_A Deviating Methyl C53 X-C-H Bond Angle ...... 144.00 Deg.
| Author Response: The bond angle referred to corresponds to Li3-C53_H34.
This is not a bond and the H atom was placed according to the difference map.
|
PROBLEM: Deviating Methyl C53 X-C-H Bond Angle ...... 61.00 Deg.
RESPONSE: The bond angle referred to corresponds to Li3-C53_H35.
The bond angle referred to corresponds to Li3-C53_H35.
This is not a bond and the H atom was placed according to the difference map.
PROBLEM: Deviating Methyl C53 X-C-H Bond Angle ...... 144.00 Deg.
RESPONSE: The bond angle referred to corresponds to Li3-C53_H38.
The bond angle referred to corresponds to Li3-C53_H38.
This is not a bond and the H atom was placed according to the difference map.
Alert level B
REFNR01_ALERT_3_B Ratio of reflections to parameters is < 8 for a
centrosymmetric structure
sine(theta)/lambda 0.6486
Proportion of unique data used 0.3921
Ratio reflections to parameters 7.3344
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 39 Perc.
PLAT088_ALERT_3_B Poor Data / Parameter Ratio .................... 7.33
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.25 Ratio
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.90 Ratio
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C63
PLAT412_ALERT_2_B Short Intra XH3 .. XHn H572 .. H621 .. 1.73 Ang.
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 171.00 A 3
Alert level C
PLAT074_ALERT_1_C Occupancy Parameter = 0.0 for .................. O2
PLAT074_ALERT_1_C Occupancy Parameter = 0.0 for .................. C60
PLAT074_ALERT_1_C Occupancy Parameter = 0.0 for .................. C61
PLAT074_ALERT_1_C Occupancy Parameter = 0.0 for .................. C64
PLAT074_ALERT_1_C Occupancy Parameter = 0.0 for .................. C65
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C57
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C58
PLAT301_ALERT_3_C Main Residue Disorder ......................... 3.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5
PLAT351_ALERT_3_C Long C-H Bond (0.96A) C12 - H19 ... 1.11 Ang.
PLAT351_ALERT_3_C Long C-H Bond (0.96A) C20 - H36 ... 1.11 Ang.
PLAT351_ALERT_3_C Long C-H Bond (0.96A) C37 - H17 ... 1.11 Ang.
PLAT351_ALERT_3_C Long C-H Bond (0.96A) C37 - H24 ... 1.11 Ang.
PLAT351_ALERT_3_C Long C-H Bond (0.96A) C53 - H34 ... 1.12 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C16 - C17 ... 1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C17 - C18 ... 1.39 Ang.
PLAT390_ALERT_3_C Deviating Methyl C53 X-C-H Bond Angle ...... 102.70 Deg.
| Author Response: The bond angle referred to corresponds to Li3-C53_H34.
This is not a bond and the H atom was placed according to the difference map.
|
PROBLEM: Deviating Methyl C53 X-C-H Bond Angle ...... 61.00 Deg.
RESPONSE: The bond angle referred to corresponds to Li3-C53_H35.
The bond angle referred to corresponds to Li3-C53_H35.
This is not a bond and the H atom was placed according to the difference map.
PROBLEM: Deviating Methyl C53 X-C-H Bond Angle ...... 144.00 Deg.
RESPONSE: The bond angle referred to corresponds to Li3-C53_H38.
The bond angle referred to corresponds to Li3-C53_H38.
This is not a bond and the H atom was placed according to the difference map.
PLAT390_ALERT_3_C Deviating Methyl C11 X-C-H Bond Angle ...... 118.00 Deg.
| Author Response: The bond angle referred to corresponds to Li3-C53_H34.
This is not a bond and the H atom was placed according to the difference map.
|
PROBLEM: Deviating Methyl C53 X-C-H Bond Angle ...... 61.00 Deg.
RESPONSE: The bond angle referred to corresponds to Li3-C53_H35.
The bond angle referred to corresponds to Li3-C53_H35.
This is not a bond and the H atom was placed according to the difference map.
PROBLEM: Deviating Methyl C53 X-C-H Bond Angle ...... 144.00 Deg.
RESPONSE: The bond angle referred to corresponds to Li3-C53_H38.
The bond angle referred to corresponds to Li3-C53_H38.
This is not a bond and the H atom was placed according to the difference map.
PLAT390_ALERT_3_C Deviating Methyl C22 X-C-H Bond Angle ...... 102.00 Deg.
| Author Response: The bond angle referred to corresponds to Li3-C53_H34.
This is not a bond and the H atom was placed according to the difference map.
|
PROBLEM: Deviating Methyl C53 X-C-H Bond Angle ...... 61.00 Deg.
RESPONSE: The bond angle referred to corresponds to Li3-C53_H35.
The bond angle referred to corresponds to Li3-C53_H35.
This is not a bond and the H atom was placed according to the difference map.
PROBLEM: Deviating Methyl C53 X-C-H Bond Angle ...... 144.00 Deg.
RESPONSE: The bond angle referred to corresponds to Li3-C53_H38.
The bond angle referred to corresponds to Li3-C53_H38.
This is not a bond and the H atom was placed according to the difference map.
PLAT390_ALERT_3_C Deviating Methyl C37 X-C-H Bond Angle ...... 118.00 Deg.
| Author Response: The bond angle referred to corresponds to Li3-C53_H34.
This is not a bond and the H atom was placed according to the difference map.
|
PROBLEM: Deviating Methyl C53 X-C-H Bond Angle ...... 61.00 Deg.
RESPONSE: The bond angle referred to corresponds to Li3-C53_H35.
The bond angle referred to corresponds to Li3-C53_H35.
This is not a bond and the H atom was placed according to the difference map.
PROBLEM: Deviating Methyl C53 X-C-H Bond Angle ...... 144.00 Deg.
RESPONSE: The bond angle referred to corresponds to Li3-C53_H38.
The bond angle referred to corresponds to Li3-C53_H38.
This is not a bond and the H atom was placed according to the difference map.
PLAT391_ALERT_3_C Deviating Methyl C11 H-C-H Bond Angle ...... 100.00 Deg.
PLAT391_ALERT_3_C Deviating Methyl C21 H-C-H Bond Angle ...... 101.00 Deg.
PLAT391_ALERT_3_C Deviating Methyl C37 H-C-H Bond Angle ...... 101.00 Deg.
PLAT391_ALERT_3_C Deviating Methyl C37 H-C-H Bond Angle ...... 118.00 Deg.
PLAT391_ALERT_3_C Deviating Methyl C37 H-C-H Bond Angle ...... 101.00 Deg.
PLAT391_ALERT_3_C Deviating Methyl C53 H-C-H Bond Angle ...... 101.00 Deg.
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... O2
O2 C60
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... O2
O2 C64
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... O2
O2 O2
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... O2
O2 C60
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... O2
O2 C64
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... C60
C60 C65
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... C60
C60 C64
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... C60
C60 C61
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... C61
C61 C65
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... C64
C64 C65
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C60
C60 O2 C64
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C60
C60 O2 O2
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C64
C64 O2 O2
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C60
C60 O2 C60
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C64
C64 O2 C60
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... O2
O2 O2 C60
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C60
C60 O2 C64
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C64
C64 O2 C64
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... O2
O2 O2 C64
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C60
C60 O2 C64
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... O2
O2 C60 O2
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... O2
O2 C60 C65
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... O2
O2 C60 C65
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... O2
O2 C60 C64
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... O2
O2 C60 C64
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C65
C65 C60 C64
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... O2
O2 C60 C61
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... O2
O2 C60 C61
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C65
C65 C60 C61
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C64
C64 C60 C61
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C60
C60 C61 C65
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... O2
O2 C64 O2
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... O2
O2 C64 C60
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... O2
O2 C64 C60
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... O2
O2 C64 C65
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... O2
O2 C64 C65
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C60
C60 C64 C65
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C64
C64 C65 C60
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C64
C64 C65 C61
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... C60
C60 C65 C61
3 ALERT level A = In general: serious problem
8 ALERT level B = Potentially serious problem
66 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
45 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
8 ALERT type 2 Indicator that the structure model may be wrong or deficient
24 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
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