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小木虫论坛-学术科研互动平台 » 材料区 » 晶体 » CIF专栏 » check cif--5 报告 错误 请高手帮忙看看！
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书剑如风

新虫 (著名写手)

[交流] check cif--5 报告 错误 请高手帮忙看看！

Alert level A
SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given 1.405
Additional refinement cycles may be required.
PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ... ?
PLAT054_ALERT_1_A Medium Crystal Dimension Missing (or Error) ... ?
PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ... ?
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 1.40
PLAT362_ALERT_2_A Short C(sp3)-C(sp2) Bond C48 - C49 ... 1.20 Ang.
Alert level B
PLAT052_ALERT_1_B Info on Absorption Correction Method Missing ... ?
PLAT093_ALERT_1_B No su’s on H-atoms, but refinement reported as . mixed
PLAT411_ALERT_2_B Short Inter H...H Contact H4A .. H50 .. 1.99 Ang.
Alert level C
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 1
PLAT221_ALERT_2_C Large Solvent/Anion C Ueq(max)/Ueq(min) ... 4.0 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for C36 -- C37 .. 6.0 su
PLAT243_ALERT_4_C High ’Solvent’ Ueq as Compared to Neighbors of C49
PLAT244_ALERT_4_C Low ’Solvent’ Ueq as Compared to Neighbors of C50
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.4
PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C50 - C51 ... 1.21 Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C47 H31 Ir N2 O4
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 6
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ?
PLAT154_ALERT_1_G The su’s on the Cell Angles are Equal .......... 0.03000 Deg.
PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used datum .... ?
PLAT195_ALERT_1_G Missing _cell_measurement_theta_max datum .... ?
PLAT196_ALERT_1_G Missing _cell_measurement_theta_min datum .... ?
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C43
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C47
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 3
N2 -IR1 -N1 -C11 -65.00 0.60 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8
N2 -IR1 -N1 -C21 117.10 0.60 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 13
N1 -IR1 -N2 -C32 -49.30 0.60 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 18
N1 -IR1 -N2 -C42 144.50 0.50 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 22
C22 -IR1 -O3 -C44 33.10 1.50 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 26
C1 -IR1 -O4 -C46 23.80 0.90 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 34
O4 -IR1 -C1 -C2 80.00 0.90 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 39
O4 -IR1 -C1 -C10 -93.50 0.90 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 108
O3 -IR1 -C22 -C23 57.70 1.50 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 113
O3 -IR1 -C22 -C31 -116.70 1.30 1.555 1.555 1.555 1.555
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2
C5 H7 O2
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 4
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1楼 2011-07-26 14:59:58
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

山羊GG

金虫 (小有名气)
★
小木虫(金币+0.5):给个红包，谢谢回帖
引用回帖:
6楼: Originally posted by xi2004 at 2011-12-02 08:10:32:
move 可能不行。
直接把该分子的坐标加1减1，使之主体在单胞内，就可以了。

或者在 xp中，
arad 0.2 2 atom name
envi atom name
sgen
file
等指令操作后，也可以。

老师我解决不了，发给您帮我看一下吧，谢谢老师
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8楼2011-12-02 09:52:43
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huahua1216

至尊木虫 (文坛精英)
★ ★ ★
书剑如风(金币+1):谢谢参与
书剑如风(金币+20): 谢谢！！ 2011-07-26 15:52:22
lijunjie84(金币+2): 谢谢应助！辛苦了！ 2011-12-01 23:55:09
Alert level A
SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given 1.405
Additional refinement cycles may be required.
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 1.40
多修几轮
PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ... ?
PLAT054_ALERT_1_A Medium Crystal Dimension Missing (or Error) ... ?
PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ... ?
晶体尺寸填好

PLAT362_ALERT_2_A Short C(sp3)-C(sp2) Bond C48 - C49 ... 1.20 Ang.
看看这个键是单键双键或者三键  确定没问题可以试试dfix限定下
Alert level B
PLAT052_ALERT_1_B Info on Absorption Correction Method Missing ... ?
一般multi-scan
PLAT093_ALERT_1_B No su’s on H-atoms, but refinement reported as . mixed
试试constr
PLAT411_ALERT_2_B Short Inter H...H Contact H4A .. H50 .. 1.99 Ang.
检查H加的对不对
Alert level C
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 1
有孤立的原子？

PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C47 H31 Ir N2 O4
试试move命令
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2楼2011-07-26 15:35:09
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

leimiao_hit

木虫之王 (文学泰斗)
★ ★
书剑如风(金币+1):谢谢参与
书剑如风(金币+5): 谢谢~~~ 2011-07-26 15:54:48
lijunjie84: 谢谢应助！辛苦了！ 2011-12-01 23:55:20
lijunjie84(金币+1): 2011-12-01 23:55:23
PLAT362_ALERT_2_A Short C(sp3)-C(sp2) Bond C48 - C49 ... 1.20 Ang.
看看这个键是单键双键或者三键  确定没问题可以试试dfix限定下
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3楼2011-07-26 15:49:01
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

书剑如风

新虫 (著名写手)
引用回帖:
Originally posted by huahua1216 at 2011-07-26 15:35:09:
Alert level A
SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given 1.405
Additional refinement cycles may be requ ...

你好 请问你有SHELXL 软件吗？
有的帮忙给我发一个吧

我的邮箱yinguojie000000@yahoo.com.cn
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4楼2011-07-26 15:53:10
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
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