| 查看: 2086 | 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 | ||
liuyonghua84银虫 (小有名气)
|
[求助]
求助cifA类及B类错误
|
|
|
Alert level A DIFMN02_ALERT_2_A The minimum difference density is < -0.1*ZMAX*2.00 _refine_diff_density_min given = -5.460 Test value = -5.400 REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 29.07 From the CIF: _diffrn_reflns_theta_full 29.07 From the CIF: _reflns_number_total 4403 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5261 Completeness (_total/calc) 83.69% 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 1.506 Additional refinement cycles may be required. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.837 PLAT080_ALERT_2_A Maximum Shift/Error ............................ 1.51 PLAT098_ALERT_2_A Large Reported Min. (Negative) Residual Density -5.46 eA-3 PLAT211_ALERT_2_A ADP of Atom O10 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O13 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O18 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C6 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C7 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C8 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C9 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C10 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom Co1 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O3 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O6 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom O7 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C1 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C2 is N.P.D. or (nearly) 2D ... ? PLAT211_ALERT_2_A ADP of Atom C3 is N.P.D. or (nearly) 2D ... ? PLAT213_ALERT_2_A Atom O16 has ADP max/min Ratio ..... 17.8 prola PLAT213_ALERT_2_A Atom O17 has ADP max/min Ratio ..... 6.4 prola PLAT417_ALERT_2_A Short Inter D-H..H-D H13A .. H19A .. 1.68 Ang. PLAT417_ALERT_2_A Short Inter D-H..H-D H13A .. H19A .. 1.56 Ang. Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 4.382 Test value = 2.700 RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.405 PLAT084_ALERT_2_B High wR2 Value ................................. 0.40 PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 4.38 eA-3 PLAT213_ALERT_2_B Atom O15 has ADP max/min Ratio ..... 4.5 prola PLAT213_ALERT_2_B Atom C4 has ADP max/min Ratio ..... 4.7 oblat PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor .... 6.2 PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor .... 6.5 PLAT417_ALERT_2_B Short Inter D-H..H-D H1B .. H11A .. 1.85 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H4A .. H14A .. 1.99 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H4B .. H14B .. 1.99 Ang. |
回复此楼» 本帖已获得的红花（最新10朵）
liuyonghua84» 猜你喜欢
中南大学易小艺课题组诚招2026申请-考核制博士生
已经有0人回复
-
海南师范大学招收化学博士（光电功能材料课题组招收博士研究生）
已经有10人回复
-
无机化学论文润色/翻译怎么收费?
已经有296人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 求助两个B类错误，先谢了！
已经有8人回复
- 【求助】求高手帮忙解决B类错误，急，帮帮我吧！
已经有4人回复
- 【求助】求cif的B类错误解决43
已经有10人回复
- 【求助】A,B类错误！
已经有5人回复
- 【求助】关于空间群的B类错误解决办法
已经有8人回复
- 【求助】cif check A,B类错误
已经有5人回复
xi2004
至尊木虫 (职业作家)
- CMEI: 10
- 应助: 125 (高中生)
- 金币: 16769.9
- 散金: 12393
- 红花: 221
- 帖子: 4161
- 在线: 436.9小时
- 虫号: 354550
- 注册: 2007-04-24
- 专业: 结构化学
6楼2011-08-24 08:41:05
2楼2011-08-22 21:49:05
liuyonghua84
银虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 509.4
- 散金: 5
- 帖子: 118
- 在线: 25.7小时
- 虫号: 1088675
- 注册: 2010-09-03
- 专业: 配位化学
3楼2011-08-22 21:55:37
liuyonghua84
银虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 509.4
- 散金: 5
- 帖子: 118
- 在线: 25.7小时
- 虫号: 1088675
- 注册: 2010-09-03
- 专业: 配位化学
4楼2011-08-22 21:58:55