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nkwlzhang

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[求助] 求結(jié)構(gòu)精修

不懂晶體結(jié)構(gòu)解析，求蟲(chóng)友幫忙修正下面的錯(cuò)誤啊！謝謝！

Alert level A
DIFF003_ALERT_1_A  _diffrn_measurement_device_type is missing
         Diffractometer make and type. Replaces _diffrn_measurement_type.
DIFF005_ALERT_1_A  _diffrn_measurement_method is missing
         Mode of intensity measurement and scan.
ABSMU01_ALERT_1_A  The ratio of given/expected absorption coefficient lies
            outside the range 0.90 <> 1.10
         Calculated value of mu =    9.326
         Value of mu given    = 12.312
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    24.25 Perc.
PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as       geom
PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as    mixed
PLAT211_ALERT_2_A ADP of Atom O2    is N.P.D. or (nearly) 2D ...       ?
PLAT211_ALERT_2_A ADP of Atom O3    is N.P.D. or (nearly) 2D ...       ?
PLAT211_ALERT_2_A ADP of Atom O22    is N.P.D. or (nearly) 2D ...       ?
PLAT211_ALERT_2_A ADP of Atom O24    is N.P.D. or (nearly) 2D ...       ?
--------------------------------------------------------------------------------Alert level B
DENSD01_ALERT_1_B  The ratio of the submitted crystal density and that
         calculated from the formula is outside the range 0.95 <> 1.05
         Crystal density given =    5.207
         Calculated crystal density =    4.822
PLAT044_ALERT_1_B Calculated and Reported Dx Differ ..............       ?
PLAT046_ALERT_1_B Reported Z, MW and D(calc) are Inconsistent ....    4.822
--------------------------------------------------------------------------------Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
         _refine_diff_density_min given =    -4.137
         Test value =    -3.900
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
         The relevant atom site should be identified.
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...       ?
PLAT098_ALERT_2_C Large Reported Min.  (Negative) Residual Density    -4.14 eA-3
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given .....       ?
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: TE2 --  NA2    ..    3.56 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: MO3 --  NA2    ..    3.62 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: NA2 --  TE2    ..    3.56 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: NA2 --  MO3    ..    3.62 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: NA2 --  MO3    ..    3.62 Ang.

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1樓 2011-12-03 20:22:54

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nkwlzhang

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引用回帖:

2樓: Originally posted by lijunjie84 at 2011-12-03 20:47:54:
看看這個(gè)http://www.gaoyang168.com/bbs/viewthread.php?tid=2768638

我沒(méi)學(xué)過(guò)精修。剛才試著裝shelxtl，安裝好幾次都裝不上。

贊一下

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3樓2011-12-03 21:16:51

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lijunjie84

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【答案】應(yīng)助回帖

看看這個(gè)http://www.gaoyang168.com/bbs/viewthread.php?tid=2768638

贊一下

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2樓2011-12-03 20:47:54

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lijunjie84

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引用回帖:

3樓: Originally posted by nkwlzhang at 2011-12-03 21:16:51:
我沒(méi)學(xué)過(guò)精修。剛才試著裝shelxtl，安裝好幾次都裝不上。

是安裝不上，還是裝了沒(méi)法用！安裝不是要么原始文件有問(wèn)題，要么你電腦有問(wèn)題！沒(méi)法用的話呢，你找人家安裝好能用的，給你傳下他安裝好后的文件來(lái)覆蓋你電腦里面那個(gè)文件！你帖子里面的東西，是很多東西沒(méi)有改，沒(méi)有填！這樣處理下，很多錯(cuò)誤就消掉了！一般沒(méi)A類就能接受了！我現(xiàn)在不解結(jié)構(gòu)了，所以沒(méi)有裝shelx了，愛(ài)莫能助了！

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4樓2011-12-03 21:23:55

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lijunjie84

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【答案】應(yīng)助回帖

自己找個(gè)cif模板對(duì)著改下
Alert level A
DIFF003_ALERT_1_A  _diffrn_measurement_device_type is missing
         Diffractometer make and type. Replaces _diffrn_measurement_type.
cif中把設(shè)備型號(hào)填上
DIFF005_ALERT_1_A  _diffrn_measurement_method is missing
         Mode of intensity measurement and scan.
cif中掃描的方法填上
ABSMU01_ALERT_1_A  The ratio of given/expected absorption coefficient lies
            outside the range 0.90 <> 1.10
         Calculated value of mu =    9.326
         Value of mu given    = 12.312
把這兩改成一樣的
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    24.25 Perc.
Mu誤差太大，可能抄錯(cuò)了
PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as       geom
cif中這個(gè)后面把geom改成none
PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as    mixed
cif中mixed改成none
PLAT211_ALERT_2_A ADP of Atom O2    is N.P.D. or (nearly) 2D ...       ?
這個(gè)是非正定義，不要精修各向異性或者ISOR下
PLAT211_ALERT_2_A ADP of Atom O3    is N.P.D. or (nearly) 2D ...       ?
同上
PLAT211_ALERT_2_A ADP of Atom O22    is N.P.D. or (nearly) 2D ...       ?
同上
PLAT211_ALERT_2_A ADP of Atom O24    is N.P.D. or (nearly) 2D ...       ?
同上，B類就不幫你改了！

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5樓2011-12-03 21:33:20

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