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313309925

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Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.38 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.67 Ratio
Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C14



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dongyang5028

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313309925(½ð±Ò+1,VIP+0): 12-11 09:54
eeqeeq0002(½ð±Ò+1,VIP+0):лл ²ÎÓë 12-13 16:15
simu 0.001 3.8 $c
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3Â¥2009-12-11 08:29:44
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jlu_huangl

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313309925(½ð±Ò+1,VIP+0): 12-11 09:56
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2Â¥2009-12-11 00:12:03
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313309925

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by dongyang5028 at 2009-12-11 08:29:
simu 0.001 3.8 $c
simu 0.001 3.8 $h
¾«ÐÞһϣ¬¾ÍûÓÐA B ÎÊÌâÁË¡£

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Alert level A
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         C7     
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        C15     
Given ........          ?
--------------------------------------------------------------------------------Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.32 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.90 Ratio
PLAT234_ALERT_4_B Large Hirshfeld Difference C7     --  C8      ..       0.26 Ang.
--------------------------------------------------------------------------------

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4Â¥2009-12-11 09:54:10
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313309925

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by jlu_huangl at 2009-12-11 00:12:
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PLAT220 Type_2 Test Ueq(max)/Ueq(Min) range for non-H atoms in non-solvent
--------------------------------------------------------------------------------

This test reports on a larger than usual U(eq) range for the specified
element type in the non-solvent/anion part of the structure.
Too high or too low Ueq's may be an indication for incorrectly
identified atomic species (i.e. O versus N).

PLAT222 Type_3 Test Ueq(max)/Ueq(Min) range for H atoms in non-solvent
--------------------------------------------------------------------------------


This test reports on a larger than usual range of U(eq) values for hydrogen
atoms in the non-solvent/anion part of the structure.
Possibe causes are:
1 - disorder, e.g. in t-butyl moieties.
2 - poor data, not adequate for the refinement of individual displacement
     parameters.
3 - Misplaced hydrogen atoms (i.e. there is no density at the position
     where one of the H-atoms is positioned).

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