| 查看: 1472 | 回复: 13 | |||
| 当前主题已经存档。 | |||
[交流]
求助:Acta crystallographica E的发表
|
|||
|
第一次发晶体结构文章,因为什么都不懂,想投个档次不太高的,但是发现还是很头痛。 检查cif文件时发现出现了很多错误 1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 0 ALERT type 5 Informative message, check 看着这一堆东西，实在很头痛，不知代表什么？ 我的cif文件是麻烦我朋友帮我弄的， 从上面的错误来看，不知是晶体结构本身的问题还是解析过程的问题？ 如果是样品本身的问题的话，我还需要重新培养么？那样就比较郁闷了：（ 请大家帮帮忙啊！ 非常感谢！ |
回复此楼» 猜你喜欢
首都师范大学化学系田洋课题组专硕招调剂生
已经有10人回复
-
广州大学大湾区环境研究院环境大分子材料研究所王平山教授团队 2026年研究生招生简章
已经有0人回复
-
无机化学论文润色/翻译怎么收费?
已经有53人回复
-
天津理工大学
已经有0人回复
-
台州学院有序多孔材料团队最后冲刺，同学们别错过哦，请速联系！
已经有0人回复
-
江西科技师范大学物理化学课题组接收调剂生，名额还有，速来
已经有0人回复
-
求碳酸钠和碳酸氢钠的晶胞结构图或晶体结构图
已经有0人回复
-
求碳酸钠和碳酸氢钠的晶胞结构图或晶体结构图
已经有0人回复
2楼2007-10-08 17:45:53
zx53376876
木虫 (著名写手)
- CMEI: 1
- 应助: 56 (初中生)
- 金币: 2699.5
- 散金: 1086
- 红花: 19
- 帖子: 1312
- 在线: 207小时
- 虫号: 102729
- 注册: 2005-11-14
- 专业: 原子簇化学
3楼2007-10-08 18:24:24
求助:Acta crystallographica E的发表
|
麻烦大家帮我分析分析! Alert level A EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing Crystal colour. The following tests will not be performed. CRYSC_01 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed --------------------------------------------------------------------------------Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for N1 - C8 .. 7.24 su PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 14 PLAT417_ALERT_2_B Short Inter D-H..H-D H1WB .. H2B .. 2.03 Ang. --------------------------------------------------------------------------------Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as MULTI-SCAN PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 500 Deg. PLAT230_ALERT_2_C Hirshfeld Test Diff for C14 - C15 .. 5.77 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8 PLAT417_ALERT_2_C Short Inter D-H..H-D H1WA .. H3A .. 2.12 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C13 H8 Cl F N2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C13 H8 Cl F N2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 H2 O --------------------------------------------------------------------------------Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 26.00 From the CIF: _reflns_number_total 3075 Count of symmetry unique reflns 2264 Completeness (_total/calc) 135.82% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 811 Fraction of Friedel pairs measured 0.358 Are heavy atom types Z>Si present yes PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 -------------------------------------------------------------------------------- 2 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check |
4楼2007-10-08 19:26:29
zx53376876
木虫 (著名写手)
- CMEI: 1
- 应助: 56 (初中生)
- 金币: 2699.5
- 散金: 1086
- 红花: 19
- 帖子: 1312
- 在线: 207小时
- 虫号: 102729
- 注册: 2005-11-14
- 专业: 原子簇化学
★
xjlove(金币+1,VIP+0):呵呵,谢谢!:)
xjlove(金币+1,VIP+0):呵呵,谢谢!:)
|
EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing Crystal colour. （晶体的颜色） The following tests will not be performed. CRYSC_01 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed （加H的方法） --------------------------------------------------------------------------------Alert level B（B错误我不懂） PLAT230_ALERT_2_B Hirshfeld Test Diff for N1 - C8 .. 7.24 su PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 14 PLAT417_ALERT_2_B Short Inter D-H..H-D H1WB .. H2B .. 2.03 Ang. --------------------------------------------------------------------------------Alert level C 尽量 把能填写的？都添上 |
5楼2007-10-08 19:46:34
★ ★
xjlove(金币+2,VIP+0):非常感谢,可是您说我的原子有问题是什么意思?需要重新测晶体结构么?还是只要在结构精修一下就可以了,谢谢:)
xjlove(金币+2,VIP+0):非常感谢,可是您说我的原子有问题是什么意思?需要重新测晶体结构么?还是只要在结构精修一下就可以了,谢谢:)
|
本帖内容被屏蔽 |
6楼2007-10-08 19:48:37
7楼2007-10-08 20:07:13
8楼2007-10-08 22:14:42
9楼2007-10-09 15:00:27
gohappy
铜虫 (正式写手)
- 应助: 14 (小学生)
- 金币: 4763.4
- 散金: 59
- 红花: 1
- 帖子: 843
- 在线: 425.6小时
- 虫号: 265745
- 注册: 2006-07-15
- 专业: 无机材料化学
10楼2007-10-09 15:15:57
