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[求助]
求高手帮忙解决游离水的加氢和无序的问题！
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晶体结构已经解析好了，就是其中有一个游离水O10热因子太大，编辑建议做无序处理。本人不是很懂，处理了一下，结果编辑又说，检测CIF表明结构解析还需进一步进行，主要问题是结晶水上缺氢且占有率0.83也不合化学理。 请高手出马帮忙解决一下，不胜感激！ 2043(12.25).rar(1.59MB) http://kuai.xunlei.com/d/LnU4Db-WAhTpUAQA3d1?p=130497 |
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xi2004
至尊木虫 (职业作家)
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2楼2013-01-06 15:15:29
3楼2013-01-06 19:03:39
xi2004
至尊木虫 (职业作家)
- CMEI: 10
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4楼2013-01-07 08:54:50
羊倌
至尊木虫 (正式写手)
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【答案】应助回帖
感谢参与，应助指数 +1
|
checkCIF/PLATON report You have not supplied any structure factors. As a result the full set of tests cannot be run. No syntax errors found. CIF dictionary Interpreting this report Datablock: I Bond precision: C-C = 0.0023 A Wavelength=0.71073 Cell: a=8.6067(11) b=16.565(2) c=12.6924(16) alpha=90 beta=108.005(1) gamma=90 Temperature: 298 K Calculated Reported Volume 1720.9(4) 1720.9(4) Space group P 21/c P 21/c Hall group -P 2ybc -P 2ybc Moiety formula 2(C12 H10 Ca2 N4 O9), H2 O, 2(H0.60 O0.30) 2(C12 H10 Ca2 N4 O9), H2 O, 2(H0.60 O0.30) Sum formula C24 H23.20 Ca4 N8 O19.60 C24 H23.20 Ca4 N8 O19.60 Mr 897.63 897.63 Dx,g cm-3 1.732 1.732 Z 2 2 Mu (mm-1) 0.726 0.726 F000 920.0 920.0 F000’ 922.33 h,k,lmax 10,19,15 10,19,15 Nref 3035 3034 Tmin,Tmax 0.855,0.890 0.834,0.893 Tmin’ 0.828 Correction method= MULTI-SCAN Data completeness= 1.000 Theta(max)= 25.010 R(reflections)= 0.0242( 2839) wR2(reflections)= 0.0644( 3034) S = 1.031 Npar= 265 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 C PLAT420_ALERT_2_C D-H Without Acceptor N2 - H2 ... ? Alert level G PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 5 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 Perc. PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.26 Ratio PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 H0.60 O0.30 0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check checkCIF publication errors Alert level A PUBL004_ALERT_1_A The contact author’s name and address are missing, _publ_contact_author_name and _publ_contact_author_address. PUBL005_ALERT_1_A _publ_contact_author_email, _publ_contact_author_fax and _publ_contact_author_phone are all missing. At least one of these should be present. PUBL006_ALERT_1_A _publ_requested_journal is missing e.g. ’Acta Crystallographica Section C’ PUBL008_ALERT_1_A _publ_section_title is missing. Title of paper. PUBL009_ALERT_1_A _publ_author_name is missing. List of author(s) name(s). PUBL010_ALERT_1_A _publ_author_address is missing. Author(s) address(es). PUBL012_ALERT_1_A _publ_section_abstract is missing. Abstract of paper in English. Alert level G PUBL013_ALERT_1_G The _publ_section_comment (discussion of study) is missing. This is required for a full paper submission (but is optional for an electronic paper). PUBL017_ALERT_1_G The _publ_section_references section is missing or empty. 7 ALERT level A = Data missing that is essential or data in wrong format 2 ALERT level G = General alerts. Data that may be required is missing Publication of your CIF You should 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 nature of your study may justify the reported deviations from journal submission requirements and the more serious of these should 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. If level A alerts remain, which you believe to be justified deviations, and you intend to submit this CIF for publication in Acta Crystallographica Section C or Section E, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. Your explanation will be considered as part of the review process. If you intend to submit to another section of Acta Crystallographica or Journal of Applied Crystallography or Journal of Synchrotron Radiation, you should make sure that at least a basic structural check is run on the final version of your CIF prior to submission. # start Validation Reply Form _vrf_PUBL004_GLOBAL ; PROBLEM: The contact author’s name and address are missing, RESPONSE: ... ; _vrf_PUBL005_GLOBAL ; PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and RESPONSE: ... ; _vrf_PUBL006_GLOBAL ; PROBLEM: _publ_requested_journal is missing RESPONSE: ... ; _vrf_PUBL008_GLOBAL ; PROBLEM: _publ_section_title is missing. Title of paper. RESPONSE: ... ; _vrf_PUBL009_GLOBAL ; PROBLEM: _publ_author_name is missing. List of author(s) name(s). RESPONSE: ... ; _vrf_PUBL010_GLOBAL ; PROBLEM: _publ_author_address is missing. Author(s) address(es). RESPONSE: ... ; _vrf_PUBL012_GLOBAL ; PROBLEM: _publ_section_abstract is missing. RESPONSE: ... ; # end Validation Reply Form If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site. PLATON version of 05/11/2012; check.def file version of 05/11/2012 Datablock I - ellipsoid plot |
5楼2013-01-07 10:58:25
羊倌
至尊木虫 (正式写手)
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【答案】应助回帖
★
00112020: 金币+1, 辛苦了 2013-01-07 18:49:47
00112020: 金币+1, 辛苦了 2013-01-07 18:49:47
|
checkCIF/PLATON report You have not supplied any structure factors. As a result the full set of tests cannot be run. No syntax errors found. CIF dictionary Interpreting this report Datablock: I Bond precision: C-C = 0.0023 A Wavelength=0.71073 Cell: a=8.6067(11) b=16.565(2) c=12.6924(16) alpha=90 beta=108.005(1) gamma=90 Temperature: 298 K Calculated Reported Volume 1720.9(4) 1720.9(4) Space group P 21/c P 21/c Hall group -P 2ybc -P 2ybc Moiety formula 2(C12 H10 Ca2 N4 O9), H2 O, 2(H0.60 O0.30) 2(C12 H10 Ca2 N4 O9), H2 O, 2(H0.60 O0.30) Sum formula C24 H23.20 Ca4 N8 O19.60 C24 H23.20 Ca4 N8 O19.60 Mr 897.63 897.63 Dx,g cm-3 1.732 1.732 Z 2 2 Mu (mm-1) 0.726 0.726 F000 920.0 920.0 F000’ 922.33 h,k,lmax 10,19,15 10,19,15 Nref 3035 3034 Tmin,Tmax 0.855,0.890 0.834,0.893 Tmin’ 0.828 Correction method= MULTI-SCAN Data completeness= 1.000 Theta(max)= 25.010 R(reflections)= 0.0242( 2839) wR2(reflections)= 0.0644( 3034) S = 1.031 Npar= 265 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 C PLAT420_ALERT_2_C D-H Without Acceptor N2 - H2 ... ? Alert level G PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 5 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 Perc. PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.26 Ratio PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 H0.60 O0.30 0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check checkCIF publication errors Alert level A PUBL004_ALERT_1_A The contact author’s name and address are missing, _publ_contact_author_name and _publ_contact_author_address. PUBL005_ALERT_1_A _publ_contact_author_email, _publ_contact_author_fax and _publ_contact_author_phone are all missing. At least one of these should be present. PUBL006_ALERT_1_A _publ_requested_journal is missing e.g. ’Acta Crystallographica Section C’ PUBL008_ALERT_1_A _publ_section_title is missing. Title of paper. PUBL009_ALERT_1_A _publ_author_name is missing. List of author(s) name(s). PUBL010_ALERT_1_A _publ_author_address is missing. Author(s) address(es). PUBL012_ALERT_1_A _publ_section_abstract is missing. Abstract of paper in English. Alert level G PUBL013_ALERT_1_G The _publ_section_comment (discussion of study) is missing. This is required for a full paper submission (but is optional for an electronic paper). PUBL017_ALERT_1_G The _publ_section_references section is missing or empty. 7 ALERT level A = Data missing that is essential or data in wrong format 2 ALERT level G = General alerts. Data that may be required is missing Publication of your CIF You should 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 nature of your study may justify the reported deviations from journal submission requirements and the more serious of these should 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. If level A alerts remain, which you believe to be justified deviations, and you intend to submit this CIF for publication in Acta Crystallographica Section C or Section E, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. Your explanation will be considered as part of the review process. If you intend to submit to another section of Acta Crystallographica or Journal of Applied Crystallography or Journal of Synchrotron Radiation, you should make sure that at least a basic structural check is run on the final version of your CIF prior to submission. # start Validation Reply Form _vrf_PUBL004_GLOBAL ; PROBLEM: The contact author’s name and address are missing, RESPONSE: ... ; _vrf_PUBL005_GLOBAL ; PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and RESPONSE: ... ; _vrf_PUBL006_GLOBAL ; PROBLEM: _publ_requested_journal is missing RESPONSE: ... ; _vrf_PUBL008_GLOBAL ; PROBLEM: _publ_section_title is missing. Title of paper. RESPONSE: ... ; _vrf_PUBL009_GLOBAL ; PROBLEM: _publ_author_name is missing. List of author(s) name(s). RESPONSE: ... ; _vrf_PUBL010_GLOBAL ; PROBLEM: _publ_author_address is missing. Author(s) address(es). RESPONSE: ... ; _vrf_PUBL012_GLOBAL ; PROBLEM: _publ_section_abstract is missing. RESPONSE: ... ; # end Validation Reply Form If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site. PLATON version of 05/11/2012; check.def file version of 05/11/2012 Datablock I - ellipsoid plot |
6楼2013-01-07 10:58:52
7楼2013-01-07 18:56:57
羊倌
至尊木虫 (正式写手)
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8楼2013-01-08 00:12:11