(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, o2324-o2326 [ doi:10.1107/S160053680601720X ]

Thiaminium dipicrate

K. Anitha, S. Athimoolam and S. Natarajan

Online 12 May 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
Disorder in main residue
R factor = 0.067
wR factor = 0.240
Data-to-parameter ratio = 10.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for       C141

Author Response: As the end terminal oxygen, it has large high Ueq value. As well it is in disordered state. So, the comparision of this Carbon with that atom can be overlooked.

PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for       C142

Author Response: As the end terminal oxygen, it has large high Ueq value. As well it is in disordered state. So, the comparision of this Carbon with that atom can be overlooked.


Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          2       
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for       S111     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         C7     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for       C131     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C101

Author Response: As the end terminal oxygen, it has large high Ueq value. As well it is in disordered state. So, the comparision of this Carbon with that atom can be overlooked.

PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        N13

Author Response: As the end terminal oxygen, it has large high Ueq value. As well it is in disordered state. So, the comparision of this Carbon with that atom can be overlooked.

PLAT430_ALERT_2_B Short Inter D...A Contact  O14    ..  O161    ..       2.83 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O15    ..  N82     ..       2.86 Ang.  

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         45 Perc. 
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.01       
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT213_ALERT_2_C Atom O151    has ADP max/min Ratio .............       3.20 prolat
PLAT213_ALERT_2_C Atom O152    has ADP max/min Ratio .............       3.20 prolat
PLAT213_ALERT_2_C Atom C192    has ADP max/min Ratio .............       3.80 prolat
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.50 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.28 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       S112     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C132     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C91

Author Response: As the end terminal oxygen, it has large high Ueq value. As well it is in disordered state. So, the comparision of this Carbon with that atom can be overlooked.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N82

Author Response: As the end terminal oxygen, it has large high Ueq value. As well it is in disordered state. So, the comparision of this Carbon with that atom can be overlooked.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C92

Author Response: As the end terminal oxygen, it has large high Ueq value. As well it is in disordered state. So, the comparision of this Carbon with that atom can be overlooked.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N11

Author Response: As the end terminal oxygen, it has large high Ueq value. As well it is in disordered state. So, the comparision of this Carbon with that atom can be overlooked.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N12

Author Response: As the end terminal oxygen, it has large high Ueq value. As well it is in disordered state. So, the comparision of this Carbon with that atom can be overlooked.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N21

Author Response: As the end terminal oxygen, it has large high Ueq value. As well it is in disordered state. So, the comparision of this Carbon with that atom can be overlooked.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N22

Author Response: As the end terminal oxygen, it has large high Ueq value. As well it is in disordered state. So, the comparision of this Carbon with that atom can be overlooked.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N23

Author Response: As the end terminal oxygen, it has large high Ueq value. As well it is in disordered state. So, the comparision of this Carbon with that atom can be overlooked.

PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.00       
PLAT301_ALERT_3_C Main Residue  Disorder .........................      18.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT414_ALERT_2_C Short Intra D-H..H-X       H4B    ..  H7B     ..       1.91 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O21    ..  C6      ..       2.99 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O24    ..  C13     ..       2.94 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6     ..  O21     ..       2.62 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12A   ..  O12     ..       2.65 Ang.  

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  28 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
   3 ALERT type 4 Improvement, methodology, query or suggestion