24小时热门版块排行榜    

北京石油化工学院2026年研究生招生接收调剂公告
查看: 2541  |  回复: 8

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
回复此楼

» 收录本帖的淘帖专辑推荐

晶体解析相关

» 猜你喜欢

» 本主题相关价值贴推荐,对您同样有帮助:

» 抢金币啦!回帖就可以得到:

查看全部散金贴

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(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
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
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
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

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:
2楼: 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 ...

huahua版主,move命令的格式是什么呢?我也需要解决这个问题,谢谢了
5楼2011-12-01 19:57:10
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

xi2004

至尊木虫 (职业作家)



小木虫(金币+0.5):给个红包,谢谢回帖
引用回帖:
5楼: Originally posted by 山羊GG at 2011-12-01 19:57:10:
huahua版主,move命令的格式是什么呢?我也需要解决这个问题,谢谢了

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。
6楼2011-12-02 08:10:32
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。

xi老师,怕你忙所以没有打扰你,多谢了O(∩_∩)O~
7楼2011-12-02 08:59:49
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
8楼2011-12-02 09:52:43
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
简单回复
xi20049楼
2011-12-02 11:19   回复  
hao
相关版块跳转 我要订阅楼主 书剑如风 的主题更新
普通表情 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 材料工程302分求调剂 +8 zyx上岸! 2026-04-04 8/400 2026-04-05 18:48 by 蓝云思雨
[考研] 材料求调剂 +6 一样YWY 2026-04-05 6/300 2026-04-05 18:43 by 无际的草原
[考研] 0855求调剂材料 +10 红桃灼灼 2026-04-04 10/500 2026-04-05 18:08 by 猪会飞
[考研] 调剂 +5 好好读书。 2026-04-01 5/250 2026-04-05 17:54 by liucky
[考研] 复试调剂 +3 asdasdassda 2026-04-05 3/150 2026-04-05 17:26 by zhousanduo
[考研] 数一英一274机械调剂 +5 星陨流霞 2026-04-04 6/300 2026-04-05 11:38 by arrow8852
[考研] 302分求调剂 一志愿安徽大学085601 +5 zyx上岸! 2026-04-04 5/250 2026-04-05 07:50 by 544594351
[考研] 考研调剂 +5 四川王涛 2026-04-04 5/250 2026-04-04 22:18 by 啵啵啵0119
[考研] 359求调剂 +7 hhhhaaaa$ 2026-04-04 7/350 2026-04-04 18:49 by imissbao
[考研] 考研调剂 +3 15615482637 2026-04-03 3/150 2026-04-03 22:50 by ms629
[考研] 考研调剂 +5 小sun要好运 2026-04-03 5/250 2026-04-03 21:43 by 啵啵啵0119
[考研] 一志愿南昌大学324求调剂 +13 hanamiko 2026-04-01 13/650 2026-04-03 18:30 by ls刘帅
[考研] 考研调剂 +3 Draa 2026-04-03 3/150 2026-04-03 17:37 by hgwz7468
[基金申请] esi高被引论文是不是能对中标有所加分和帮助呢 +5 redcom 2026-04-01 6/300 2026-04-03 15:15 by Howard28
[考研] 330求调剂 +3 白神呜呼呼 2026-04-02 3/150 2026-04-03 10:15 by 蓝云思雨
[考研] 312求调剂 +4 赊月色 2026-04-02 5/250 2026-04-03 08:21 by fangshan711
[考研] 312求调剂 +6 小小墨123 2026-04-02 7/350 2026-04-03 07:32 by jsw79
[考研] 279求调剂 +5 傅文秋 2026-04-02 5/250 2026-04-02 18:10 by 笔落锦州
[考研] 一志愿 南京航空航天大学 ,080500材料科学与工程学硕 +10 @taotao 2026-03-31 11/550 2026-04-01 09:43 by xiayizhi
[考研] 求调剂 +8 11ggg 2026-03-30 8/400 2026-03-31 13:56 by nanaliuyun
信息提示
请填处理意见