| 查看: 1256 | 回复: 6 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
sdlhs木虫之王 (文坛精英)
|
[求助]
checkcif有不少警告，哪位大神帮忙修一下，谢谢
|
|
|
能不能把这些警告去掉，要是去不了怎么回答？谢谢 pq12.rar(327.28KB) http://kuai.xunlei.com/d/LnU4DTsBTtPsUAQA18e?p=130497 |
回复此楼» 猜你喜欢
在MOF中，有没有羧基参加配位的情况
已经有2人回复
-
招2026年入学上海交通大学博士生，急！！！
已经有1人回复
-
无机化学论文润色/翻译怎么收费?
已经有79人回复
-
理论计算合作
已经有0人回复
-
求高校合作
已经有1人回复
-
27级无机化学申博自荐
已经有2人回复
-
Chemdraw免费软件
已经有0人回复
-
单晶结构解析，各类疑难晶体数据处理和答疑
已经有38人回复
-
这个水相反应有没有催化剂促进发生
已经有4人回复
-
Mn Me3TACN
已经有5人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- check cif--5 报告 错误 请高手帮忙看看！
已经有8人回复
- checkcif检查警告的含义
已经有11人回复
sdlhs
木虫之王 (文坛精英)
- 应助: 26 (小学生)
- 贵宾: 1.897
- 金币: 186192
- 散金: 955
- 红花: 116
- 沙发: 26
- 帖子: 25386
- 在线: 1922.4小时
- 虫号: 656874
- 注册: 2008-11-18
- 专业: 有机合成
4楼2013-01-09 13:35:27
w6y8d0
至尊木虫 (著名写手)
- 应助: 68 (初中生)
- 金币: 22927.9
- 红花: 3
- 沙发: 2
- 帖子: 2775
- 在线: 497.2小时
- 虫号: 178636
- 注册: 2006-02-07
- 性别: GG
- 专业: 无机材料化学
2楼2013-01-09 10:30:50
sdlhs
木虫之王 (文坛精英)
- 应助: 26 (小学生)
- 贵宾: 1.897
- 金币: 186192
- 散金: 955
- 红花: 116
- 沙发: 26
- 帖子: 25386
- 在线: 1922.4小时
- 虫号: 656874
- 注册: 2008-11-18
- 专业: 有机合成
3楼2013-01-09 10:41:13
sdlhs
木虫之王 (文坛精英)
- 应助: 26 (小学生)
- 贵宾: 1.897
- 金币: 186192
- 散金: 955
- 红花: 116
- 沙发: 26
- 帖子: 25386
- 在线: 1922.4小时
- 虫号: 656874
- 注册: 2008-11-18
- 专业: 有机合成
lijunjie84: 回帖置顶 2013-01-09 15:56:32
|
Alert level A THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.5122 PLAT213_ALERT_2_A Atom C29 has ADP max/min Ratio ..... 5.4 prola --------------------------------------------------------------------------------Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 8.4 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Uiso(max)/Uiso(min) .. 9.5 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C28 --------------------------------------------------------------------------------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 REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.5122 Proportion of unique data used 1.0000 Ratio reflections to parameters 9.3528 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.35 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.26 PLAT230_ALERT_2_C Hirshfeld Test Diff for N2 -- C21 .. 5.7 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C28 -- C31 .. 5.3 su PLAT234_ALERT_4_C Large Hirshfeld Difference C28 -- C30 .. 0.19 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0072 Ang PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C28 - C29 ... 1.37 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H12B .. H16 .. 1.93 Ang. --------------------------------------------------------------------------------Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C31 H32 Cl2 N4 O1 Atom count from the _atom_site data: C31 H30 Cl2 N4 O1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C31 H32 Cl2 N4 O TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 124.00 124.00 0.00 H 128.00 120.00 8.00 Cl 8.00 8.00 0.00 N 16.00 16.00 0.00 O 4.00 4.00 0.00 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? 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 .... ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C21 数据都在上边的网盘里 |
5楼2013-01-09 15:36:53
