| 查看: 466 | 回复: 2 | |||
| 当前主题已经存档。 | |||
zhangjing_hust铁杆木虫 (小有名气)
|
[交流]
【求助】checkcif错误求助
|
||
|
我在MS中将结构导出，然后在http://checkcif.iucr.org/里进行checkcif 基本信息及错误如下：求各位大侠帮助 Bond precision: = 0.0000 A Wavelength=0.71073 Cell: a=5.32800 b=5.32800 c=14.10420 alpha=90 beta=90 gamma=120 Temperature: 293 K Calculated Reported Volume 346.743 347 Space group R 3 c R3c Hall group R 3 -2"c ? Moiety formula O3 Sn Zn ? Sum formula O3 Sn Zn ZN1SN1O3 Mr 232.10 0.00 Dx,g cm-3 6.669 0.000 Z 6 6 Mu (mm-1) 20.881 0.000 F000 624.0 0.0 F000' 622.09 h,k,lmax Nref Tmin,Tmax Tmin' Correction method= Not given Data completeness= Theta(max)= R(reflections)= wR2(reflections)= S = Npar= The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level. Click on the hyperlinks for more details of the test. Alert level A ATOM007_ALERT_1_A _atom_site_aniso_label is missing Unique label identifying the atom site. GEOM006_ALERT_1_A _geom_angle_atom_site_label_2 is missing Label identifying the atom site 2. GEOM007_ALERT_1_A _geom_angle_atom_site_label_3 is missing Label identifying the atom site 3. PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 0.00 Alert level B CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order. Zn precedes Sn Sequence must be alphabetical for inorganic structures. CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order. Sn precedes O Sequence must be alphabetical for inorganic structures. Alert level C PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro . ? PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 0 Ang. PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) ..... 0 Ang. PLAT151_ALERT_1_C No su (esd) Given on Volume .................... ? PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... O1 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... O1 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... O1 PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ? Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found ! AlertAlert level A |
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247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
fmopily
铁杆木虫 (正式写手)
- 应助: 65 (初中生)
- 金币: 8223.1
- 散金: 34
- 红花: 11
- 帖子: 941
- 在线: 327.1小时
- 虫号: 484100
- 注册: 2007-12-26
- 专业: 配位化学
2楼2010-03-25 08:06:15
zhangjing_hust
铁杆木虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 7617.5
- 红花: 2
- 帖子: 164
- 在线: 513小时
- 虫号: 448627
- 注册: 2007-11-02
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
3楼2010-03-29 21:48:14
40