| 查看: 1970 | 回复: 5 | ||
[求助]
checkcif检索错误A，B，C，G如何消除 已有1人参与
|
|
我不是做单晶的，在checkcif时出现了A，B，C，G错误。希望得到大神指点。 Alert level A CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10 From the CIF: _cell_formula_units_Z 132 From the CIF: _chemical_formula_weight 186.00 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 1.36 16.38 H 1.01 2.45 2.47 O 16.00 0.41 6.55 Calculated formula weight 25.40 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low . 0.720 Note PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 1177.76 Check PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 86.37 % Alert level B SYMMS02_ALERT_1_B The unit-cell lengths a and c should be equal for a rhombohedral cell Cell 27.9040 27.9040 6.7220 Angles 90.0000 90.0000 120.0000 SYMMS02_ALERT_1_B Cell angles alpha and gamma should be equal for a rhombohedral cell Cell 27.9040 27.9040 6.7220 Angles 90.0000 90.0000 120.0000 SYMMS02_ALERT_1_B All angles should not be 90 for a rhombohedral cell Cell 27.9040 27.9040 6.7220 Angles 90.0000 90.0000 120.0000 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check PLAT148_ALERT_3_C s.u. on the c - Axis is (Too) Large ...... 0.008 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:C10 H18 O3 Atom count from the _atom_site data: C1.363636 H2.454545 O0.409090 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 132 From the CIF: _chemical_formula_sum C10 H18 O3 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 1320.00 180.00 1140.00 H 2376.00 324.00 2052.00 O 396.00 54.00 342.00 PLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 2 Report PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.14 Check PLAT093_ALERT_1_G No s.u.'s on H-positions, Refinement Reported as mixed Check PLAT104_ALERT_1_G The Reported Crystal System is Inconsistent with R-3 Check PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 2 Units PLAT398_ALERT_2_G Deviating C-O-C Angle from 120 Deg for O1 109.5 Degree PLAT793_ALERT_4_G The Model has Chirality at C1 (Centro SPGR) R Verify And 2 other PLAT793 Alerts More ...PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2016 Note |
回复此楼» 猜你喜欢
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
-
江西科技师范大学物理化学课题组接收调剂生，12点开启，速来
已经有0人回复
-
无机化学论文润色/翻译怎么收费?
已经有197人回复
-
【2026 考研调剂】哈尔滨工程大学 招收学硕调剂生（英语一、数学一）
已经有0人回复
-
四川轻化工大学化学与环境工程学院 付昱教授课题组招收调剂硕士研究生
已经有11人回复
-
大连化物所招收有机背景的博士候选人
已经有0人回复
-
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
leaves922
木虫 (正式写手)
- 应助: 115 (高中生)
- 金币: 2783.7
- 红花: 18
- 帖子: 418
- 在线: 32.5小时
- 虫号: 4451315
- 注册: 2016-03-01
- 性别: MM
- 专业: 分析化学
2楼2017-09-15 15:39:16
3楼2017-09-15 18:16:17
4楼2017-09-15 18:41:55
leaves922
木虫 (正式写手)
- 应助: 115 (高中生)
- 金币: 2783.7
- 红花: 18
- 帖子: 418
- 在线: 32.5小时
- 虫号: 4451315
- 注册: 2016-03-01
- 性别: MM
- 专业: 分析化学
5楼2017-09-15 20:48:28
6楼2017-09-16 14:52:40
30