| 查看: 699 | 回复: 4 | ||
| 当前主题已经存档。 | ||
yangliguo金虫 (小有名气)
无所畏惧
|
[交流]
求助晶体错误解决方案！！！！
|
|
|
这些晶体错误是什么意思？怎样取消这些错误！！ Alert level A PLAT773_ALERT_2_A Suspect C-C Bond in CIF: C1 -- C2 .. 1.81 Ang. PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ? PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ? PLAT721_ALERT_1_A Bond Calc 0.86000, Rep 0.97000 Dev... 0.11 Ang. C27' -H27D 1.555 1.555 PLAT722_ALERT_1_A Angle Calc 103.00, Rep 109(10) Dev... 6.00 Deg. CL3' -C27' -CL2' 1.555 1.555 1.555 PLAT722_ALERT_1_A Angle Calc 104.00, Rep 109.90 Dev... 5.90 Deg. CL2' -C27' -H27C 1.555 1.555 1.555 PLAT722_ALERT_1_A Angle Calc 113.00, Rep 109.90 Dev... 3.10 Deg. CL3' -C27' -H27D 1.555 1.555 1.555 PLAT722_ALERT_1_A Angle Calc 119.00, Rep 108.30 Dev... 10.70 Deg. H27C -C27' -H27D 1.555 1.555 1.555 --------------------------------------------------------------------------------Alert level B PLAT722_ALERT_1_B Angle Calc 107.00, Rep 109.90 Dev... 2.90 Deg. CL3' -C27' -H27C 1.555 1.555 1.555 --------------------------------------------------------------------------------Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.155 PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ......... 0.16 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 41 Perc. PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Zn1 -- P1 .. 6.83 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Zn1 -- Cl1_a .. 5.41 su PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 11 PLAT120_ALERT_1_C Reported SPGR ? Inconsistent with Explicit C2/c 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 PLAT343_ALERT_2_G Check Angle Range in Main Residue for .. C1 PLAT343_ALERT_2_G Check Angle Range in Main Residue for .. C2 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 25.00 Perc. |
回复此楼
2楼2009-09-19 14:59:34
★ ★ ★ ★ ★ ★
paopaomeng(金币+1,VIP+0):谢谢交流 9-19 15:51
yangliguo(金币+5,VIP+0):谢谢！就是如何改变氢键的连接，或者操作代码啊？ 9-19 17:32
paopaomeng(金币+1,VIP+0):谢谢交流 9-19 15:51
yangliguo(金币+5,VIP+0):谢谢！就是如何改变氢键的连接，或者操作代码啊？ 9-19 17:32
|
Alert level A PLAT773_ALERT_2_A Suspect C-C Bond in CIF: C1 -- C2 .. 1.81 Ang. C-C键太长，不符合常规 需要限制 PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ? 输入你所用的吸收矫正方法 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed 吧mixed改为constr PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ? 吧空间群在此处输入 以下的错误是同一个原因造成的，可能是氢键加错了或者操作代码不对 PLAT721_ALERT_1_A Bond Calc 0.86000, Rep 0.97000 Dev... 0.11 Ang. C27' -H27D 1.555 1.555 PLAT722_ALERT_1_A Angle Calc 103.00, Rep 109(10) Dev... 6.00 Deg. CL3' -C27' -CL2' 1.555 1.555 1.555 PLAT722_ALERT_1_A Angle Calc 104.00, Rep 109.90 Dev... 5.90 Deg. CL2' -C27' -H27C 1.555 1.555 1.555 PLAT722_ALERT_1_A Angle Calc 113.00, Rep 109.90 Dev... 3.10 Deg. CL3' -C27' -H27D 1.555 1.555 1.555 PLAT722_ALERT_1_A Angle Calc 119.00, Rep 108.30 Dev... 10.70 Deg. H27C -C27' -H27D 1.555 1.555 1.555 --------------------------------------------------------------------------------Alert level B PLAT722_ALERT_1_B Angle Calc 107.00, Rep 109.90 Dev... 2.90 Deg. CL3' -C27' -H27C 1.555 1.555 1.555 C类错误没必要处理 |
3楼2009-09-19 15:05:32
4楼2009-09-19 15:06:04
yangliguo
金虫 (小有名气)
无所畏惧
- 应助: 0 (幼儿园)
- 金币: 1623.5
- 散金: 31
- 红花: 1
- 帖子: 164
- 在线: 132.6小时
- 虫号: 621574
- 注册: 2008-10-10
- 性别: GG
- 专业: 配位化学
5楼2009-09-20 18:42:06