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小木蟲論壇-學術科研互動平臺 » 材料區(qū) » 晶體 » CIF專欄 » 求高手幫我解決我的check cif
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張嚴磊418新蟲 (小有名氣)
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求高手幫我解決我的check cif 已有3人參與
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checkCIF/PLATON report Structure factors have been supplied for datablock(s) 1 THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE. No syntax errors found. CIF dictionary Interpreting this report Datablock: 1 Bond precision: C-C = 0.0169 A Wavelength=0.71073 Cell: a=7.170(7) b=8.923(8) c=21.96(2) alpha=90 beta=90 gamma=90 Temperature: 296 K Calculated Reported Volume 1405(2) 1405(2) Space group P 21 21 21 P2(1)2(1)2( Hall group P 2ac 2ab ? Moiety formula C14 H16 Br N3 ? Sum formula C14 H16 Br N3 C14 H16 Br N3 Mr 306.20 306.21 Dx,g cm-3 1.448 1.448 Z 4 4 Mu (mm-1) 2.912 2.912 F000 624.0 624.0 F000' 623.04 h,k,lmax 9,12,29 9,12,29 Nref 3618[ 2093] 3453 Tmin,Tmax 0.434,0.497 0.475,0.542 Tmin' 0.401 Correction method= MULTI-SCAN Data completeness= 1.65/0.95 Theta(max)= 28.660 R(reflections)= 0.1301( 2316) wR2(reflections)= 0.3138( 3453) S = 4.331 Npar= 158 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 PLAT414_ALERT_2_A Short Intra D-H..H-X H2 .. H12B .. 1.43 Ang. Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 4.596 Test value = 3.500 GOODF01_ALERT_2_B The least squares goodness of fit parameter lies outside the range 0.60 <> 4.00 Goodness of fit given = 4.331 PLAT035_ALERT_1_B No _chemical_absolute_configuration info given . Please Do ! PLAT087_ALERT_2_B Unsatisfactory S value (Too High) .............. 4.33 PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density .... 6.77 PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 4.60 eA-3 PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 1 Why ? PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0169 Ang. Alert level C DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.130 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.314 SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05 Absolute value of the parameter shift to su ratio given 0.062 Additional refinement cycles may be required. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.972 PLAT080_ALERT_2_C Maximum Shift/Error ............................ 0.06 PLAT082_ALERT_2_C High R1 Value .................................. 0.13 PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.31 PLAT213_ALERT_2_C Atom C5 has ADP max/min Ratio ..... 3.2 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.9 Ratio PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 3.6 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for N1 -- C5 .. 5.8 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 -- C2 .. 5.6 su PLAT234_ALERT_4_C Large Hirshfeld Difference N3 -- C13 .. 0.23 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C1 -- C9 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C4 -- C5 .. 0.20 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C12 -- C14 .. 0.22 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C13 -- C14 .. 0.19 Ang. PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... N3 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C13 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... N1 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C11 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C12 Check PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C12 - C14 ... 1.39 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C13 - C14 ... 1.36 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N3 - H12 ... Please Check Alert level G PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 4 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 2 Why ? PLAT335_ALERT_2_G Check Large C6 Ring C-C Range C1 -C9 0.18 Ang. PLAT791_ALERT_4_G The Model has Chirality at C11 (Verify) R PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 12 Note 1 ALERT level A = Most likely a serious problem - resolve or explain 8 ALERT level B = A potentially serious problem, consider carefully 26 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 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 25 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 2 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, 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. PLATON version of 18/09/2013; check.def file version of 12/09/2013 A類錯誤該怎么解決？ |
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