| 查看: 4588 | 回复: 4 | ||
| 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 | ||
[求助]
CHECKCIF时，上传CIF文件后，又要求传structure factor flie
|
||
|
CHECKCIF时，上传CIF文件后，又要求传structure factor flie,为何说我没提交structure factor flie，没法进行完整检测。显示信息如下： You have not supplied any structure factors. As a result the full set of tests cannot be run. No syntax errors found. CIF dictionary Please wait while processing .... Interpreting this report Datablock: CdMOF-74 Bond precision: = 0.0000 A Wavelength=0.71073 Cell: a=27.46300 b=27.46300 c=6.65200 alpha=90 beta=90 gamma=120 Temperature: 0 K Calculated Reported Volume 4344.890 0 Space group R -3 R-3 Hall group -R 3 ? Moiety formula C4 H Cd O3 ? Sum formula C4 H Cd O3 ? Mr 209.46 0.00 Dx,g cm-3 1.441 0.000 Z 18 0 Mu (mm-1) 2.206 0.000 F000 1746.0 0.0 F000' 1732.31 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 EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. 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. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low . 0.000 Note PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 209.46 Check PLAT091_ALERT_1_A No Wavelength found in CIF - 0.71073 Ang Assumed Please Check PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used value .... Please Do ! PLAT184_ALERT_1_A Missing _cell_measurement_theta_min value ...... Please Do ! PLAT185_ALERT_1_A Missing _cell_measurement_theta_max value ...... Please Do ! PLAT197_ALERT_1_A Missing _cell_measurement_temperature Datum .... Please Add PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature Datum .... Please Add PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure ! Info PLAT880_ALERT_1_A Missing datum for _diffrn_reflns_number ........ Please Check PLAT881_ALERT_1_A Missing datum for _diffrn_reflns_av_R_equivalents Please Check Alert level C PLAT141_ALERT_4_C s.u. on a - Axis Small or Missing .............. 0.00000 Ang. PLAT143_ALERT_4_C s.u. on c - Axis Small or Missing .............. 0.00000 Ang. PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . ZN1 Check And 7 other PLAT161 Alerts More ...PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . ZN1 Check And 7 other PLAT162 Alerts More ...PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . ZN1 Check And 7 other PLAT163 Alerts More ...PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 .. 1.54 Ang. Alert level G PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info PLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do ! PLAT017_ALERT_1_G Check Consistency of Scattering Type CD for ZN1 PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.00 Check PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C2 -C4_q 1.43 Ang. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 1 Note PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found Please Check PLAT882_ALERT_1_G Missing datum for _diffrn_reflns_av_unetI/netI . Please Check PLAT980_ALERT_1_G No Anomalous Scattering Factors Found in CIF ... Please Check 16 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 27 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 18 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 27 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice. Publication of your CIF in IUCr journals A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E or IUCrData, you should make sure that full publication checks are run on the final version of your CIF prior to submission. Publication of your CIF in other journals Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission. 劳烦大神帮我看下，这个要怎么处理 |
回复此楼» 猜你喜欢
博士读完未来一定会好吗
已经有24人回复
-
导师想让我从独立一作变成了共一第一
已经有9人回复
-
到新单位后，换了新的研究方向，没有团队，持续积累2区以上论文，能申请到面上吗
已经有11人回复
-
读博
已经有4人回复
-
JMPT 期刊投稿流程
已经有4人回复
-
心脉受损
已经有5人回复
-
Springer期刊投稿求助
已经有4人回复
-
小论文投稿
已经有3人回复
-
申请2026年博士
已经有6人回复
4楼2017-08-31 21:13:05
2楼2017-08-31 12:16:36
3楼2017-08-31 14:22:28
5楼2019-11-11 11:04:44