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PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O15 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O16 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O17 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O18 |
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4楼2007-09-26 20:18:07
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我不会加H，我觉得这个晶体数据有些问题的，下面是piaton check report: checkCIF/PLATON report (publication check) No syntax errors found. CIF dictionary Please wait while processing .... Interpreting this report Datablock: a ________________________________________ Bond precision: C-C = 0.0072 A Wavelength=0.71073 Cell: a=7.5123(9) b=40.670(5) c=10.5014(13) alpha=90 beta=101.770(1) gamma=90 Calculated Reported Volume 3141.0(7) 3141.0(7) Space group P 21/n P2(1)/n Hall group -P 2yn ? Moiety formula C20 H16 Co2 N4 O14 S2, 4(O) ? Sum formula C20 H16 Co2 N4 O18 S2 C20 H16 Co2 N4 O18 S2 Mr 782.37 782.35 Dx,g cm-3 1.655 1.654 Z 4 4 Mu (mm-1) 1.272 1.272 F000 1576.0 1576.0 F000' 1580.66 h,k,lmax 9,49,12 9,49,12 Nref 5833 5828 Tmin,Tmax 0.711,0.816 0.603,0.818 Tmin' 0.577 Correction method= AbsCorr=NONE Data completeness= Ratio = 0.999 Theta(max)= 25.500 R(reflections)= 0.0566( 5290) wR2(reflections)= 0.1548( 5828) S = 1.115 Npar= 418 ________________________________________ 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 EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing Crystal colour. The following tests will not be performed. CRYSC_01 DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density lies outside the range 0.80 <> 1.20 Calculated density = 1.654 Measured density = 0.000 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O15 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O16 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O17 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O18 ________________________________________ Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for S2 PLAT430_ALERT_2_B Short Inter D...A Contact O2 .. O15 .. 2.81 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O4 .. O18 .. 2.80 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O5 .. O15 .. 2.75 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O6 .. O17 .. 2.74 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O10 .. O17 .. 2.80 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O12 .. O16 .. 2.83 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O15 .. O16 .. 2.79 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O17 .. O18 .. 2.77 Ang. ________________________________________ Alert level C ABSTM02_ALERT_3_C The ratio of Tmax/Tmin expected RT(exp) is > 1.10 Absorption corrections should be applied. Tmin and Tmax expected: 0.710 0.816 RT(exp) = 1.149 ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none. However values have been given for Tmin and Tmax. Remove these if an absorption correction has not been applied. From the CIF: _exptl_absorpt_correction_T_min 0.603 From the CIF: _exptl_absorpt_correction_T_max 0.818 PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.15 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.81 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.33 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C16 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7 PLAT430_ALERT_2_C Short Inter D...A Contact O4 .. O16 .. 2.87 Ang. PLAT430_ALERT_2_C Short Inter D...A Contact O12 .. O18 .. 2.85 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6 O1 -CO3 -O1 -S1 -95.00 22.00 3.754 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 14 O7 -CO1 -O9 -S2 40.80 1.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 20 N3 -CO1 -N1 -C5 -163.60 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 25 N3 -CO1 -N1 -C1 18.50 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 31 N2 -CO2 -N2 -C8 177.00 9.00 3.766 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 36 N2 -CO2 -N2 -C9 1.00 9.00 3.766 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 40 N1 -CO1 -N3 -C15 153.30 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 45 N1 -CO1 -N3 -C11 -22.40 1.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 51 N4 -CO3 -N4 -C19 -142.00 16.00 3.754 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 56 N4 -CO3 -N4 -C18 46.00 16.00 3.754 1.555 1.555 1.555 ________________________________________ Alert level G PLAT794_ALERT_5_G Check Predicted Bond Valency for Co1 (2) 1.75 PLAT794_ALERT_5_G Check Predicted Bond Valency for Co2 (2) 1.88 PLAT794_ALERT_5_G Check Predicted Bond Valency for Co3 (2) 1.67 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 312 ________________________________________ 8 ALERT level A = In general: serious problem 9 ALERT level B = Potentially serious problem 23 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 20 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 11 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 always 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 the submission requirements of the journal and these should be commented upon in the discussion or experimental section of a paper - after all, they might represent an interesting feature. 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: ... ; _vrf_EXPT005_a ; PROBLEM: _exptl_crystal_description is missing RESPONSE: ... ; _vrf_EXPT010_a ; PROBLEM: _exptl_crystal_colour (_pd_char_colour for powder) is missing RESPONSE: ... ; _vrf_DENSX01_a ; PROBLEM: The ratio of the calculated to measured crystal density RESPONSE: ... ; _vrf_PLAT093_a ; PROBLEM: No su's on H-atoms, but refinement reported as . mixed RESPONSE: ... ; _vrf_PLAT306_a ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O15 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 23/04/2007; check.def file version of 23/04/2007 Datablock a - ellipsoid plot ________________________________________ Download CIF editor (enCIFer) from the CCDC Test a new CIF entry |
2楼2007-09-26 19:17:02
3楼2007-09-26 19:20:23
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лл,???????????????????????????Щ????????????????????鷳????????°?,?????????ins????? TITL A in P2(1)/n CELL 0.71073 7.5123 40.6696 10.5014 90.000 101.770 90.000 ZERR 4.00 0.0009 0.0049 0.0013 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O S Co UNIT 80 64 16 72 8 8 OMIT -3 51 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 HTAB CONF SIZE 0.443 0.233 0.164 SIMU 0.01 ISOR 0.01 O1 > O18 WGHT 0.070000 11.971700 FVAR 0.183950 TEMP 18 MOLE 1 Co1 6 0.985884 0.238590 0.089318 11.000000 0.025780 = 0.017880 0.023720 -0.003400 0.006900 -0.000880 Co2 6 1.000000 0.500000 0.500000 10.500000 0.021800 = 0.017110 0.021130 0.000570 0.005880 0.000260 Co3 6 1.000000 0.000000 -0.500000 10.500000 0.022950 = 0.019510 0.019140 -0.004560 0.005110 -0.001060 S1 5 1.081650 0.047723 -0.746785 11.000000 0.032740 = 0.025440 0.022570 -0.004990 0.010360 -0.007480 S2 5 0.922329 0.202329 0.370822 11.000000 0.034740 = 0.022940 0.028990 -0.004570 0.012460 -0.005420 O1 4 0.959928 0.030434 -0.672633 11.000000 0.028020 = 0.023310 0.024720 -0.000850 0.008630 -0.002120 O2 4 1.269771 0.036850 -0.699948 11.000000 0.030250 = 0.082190 0.039470 0.007910 0.008640 -0.003590 O3 4 1.023639 0.040146 -0.885798 11.000000 0.039150 = 0.043220 0.025300 -0.001100 0.008080 -0.005670 O4 4 1.068424 0.083291 -0.729811 11.000000 0.089700 = 0.032160 0.062340 -0.012330 0.038610 -0.018220 O5 4 0.718886 0.003214 -0.511619 11.000000 0.021360 = 0.038650 0.031300 -0.001120 0.006880 -0.001370 O6 4 1.261431 0.237972 0.095311 11.000000 0.028000 = 0.034100 0.049710 0.004660 0.013660 -0.001310 O7 4 0.918794 0.263373 -0.096798 11.000000 0.045320 = 0.033840 0.028670 0.002430 0.005690 -0.001360 O8 4 0.712136 0.237282 0.087098 11.000000 0.029130 = 0.050350 0.042650 0.004370 0.009090 -0.001950 O9 4 1.037133 0.215563 0.282259 11.000000 0.034670 = 0.027720 0.030550 0.001570 0.012450 -0.001680 O10 4 0.728993 0.209973 0.319301 11.000000 0.047910 = 0.106810 0.056980 0.013840 0.022030 -0.001090 O11 4 0.973474 0.217321 0.499595 11.000000 0.056120 = 0.076150 0.039040 -0.009670 0.013390 -0.022650 O12 4 0.941254 0.166906 0.382390 11.000000 0.122030 = 0.036330 0.111990 -0.007730 0.073930 -0.017100 O13 4 0.923222 0.519191 0.306706 11.000000 0.040880 = 0.031140 0.022790 0.004400 0.005180 0.000040 O14 4 1.265986 0.499576 0.488414 11.000000 0.023450 = 0.042760 0.054890 0.017310 0.015470 0.004300 O15 4 0.576717 0.065662 0.459743 11.000000 0.049440 = 0.052430 0.054720 -0.010640 0.006010 0.002780 O16 4 0.729336 0.109845 0.309307 11.000000 0.081910 = 0.067400 0.113730 -0.003280 0.019680 -0.010260 O17 4 0.424426 0.178710 0.169362 11.000000 0.050490 = 0.044520 0.068270 0.007780 0.013560 0.006670 O18 4 0.274323 0.140408 0.338259 11.000000 0.066810 = 0.047320 0.084960 0.002260 0.013910 -0.010310 N1 3 1.008870 0.287609 0.175313 11.000000 0.051120 = 0.021910 0.031840 -0.006040 0.008470 -0.002070 N2 3 0.986891 0.449441 0.430619 11.000000 0.046990 = 0.019390 0.027710 -0.001120 0.008260 0.001650 N3 3 0.978922 0.191581 -0.013883 11.000000 0.038100 = 0.024010 0.027760 -0.006970 0.008730 -0.000670 N4 3 1.023708 0.044634 -0.377972 11.000000 0.033930 = 0.022970 0.023000 -0.006810 0.007190 -0.000320 C1 1 1.041819 0.314354 0.110331 11.000000 0.119040 = 0.036080 0.045780 -0.012430 0.037180 -0.019260 AFIX 43 H1 2 1.068170 0.311483 0.028277 11.000000 -1.200000 AFIX 0 C2 1 1.039271 0.346050 0.157225 11.000000 0.119730 = 0.027910 0.044830 -0.006950 0.031690 -0.015880 AFIX 43 H2 2 1.059842 0.363770 0.106138 11.000000 -1.200000 AFIX 0 C3 1 1.006134 0.351338 0.280012 11.000000 0.047730 = 0.019310 0.030190 -0.006060 0.006340 -0.000120 C4 1 0.984281 0.323848 0.349231 11.000000 0.096610 = 0.025950 0.029760 -0.000810 0.020760 0.002420 AFIX 43 H4 2 0.968368 0.325910 0.434401 11.000000 -1.200000 AFIX 0 C5 1 0.985393 0.292929 0.294814 11.000000 0.091750 = 0.019890 0.030590 0.001570 0.014800 0.002840 AFIX 43 H5A 2 0.968650 0.274837 0.345248 11.000000 -1.200000 AFIX 0 C6 1 1.001509 0.385122 0.333701 11.000000 0.038870 = 0.021460 0.030540 -0.004860 0.004960 -0.000520 C7 1 0.982570 0.390974 0.460268 11.000000 0.070540 = 0.020160 0.029010 0.000100 0.010710 -0.001030 AFIX 43 H7A 2 0.974689 0.373465 0.515816 11.000000 -1.200000 AFIX 0 C8 1 0.975436 0.422999 0.503652 11.000000 0.072100 = 0.025670 0.027930 -0.001990 0.014560 -0.001320 AFIX 43 H8A 2 0.961844 0.426269 0.588799 11.000000 -1.200000 AFIX 0 C9 1 1.001759 0.443530 0.308314 11.000000 0.077140 = 0.025210 0.031210 0.000940 0.019160 -0.002310 AFIX 43 H9 2 1.006637 0.461461 0.254172 11.000000 -1.200000 AFIX 0 C10 1 1.010324 0.412574 0.257293 11.000000 0.078460 = 0.026970 0.030640 -0.003010 0.021960 -0.001390 AFIX 43 H10 2 1.022051 0.410074 0.171360 11.000000 -1.200000 AFIX 0 C11 1 0.993575 0.191689 -0.138919 11.000000 0.078330 = 0.026230 0.036430 -0.000770 0.023960 -0.002580 AFIX 43 H11 2 0.995957 0.211926 -0.179770 11.000000 -1.200000 AFIX 0 C12 1 1.005290 0.163846 -0.210540 11.000000 0.075570 = 0.027150 0.029590 -0.003350 0.024230 -0.002470 AFIX 43 H12 2 1.016952 0.165609 -0.296755 11.000000 -1.200000 AFIX 0 C13 1 0.999762 0.133077 -0.154538 11.000000 0.035010 = 0.022550 0.024530 -0.006180 0.007990 -0.001050 C14 1 0.982917 0.132598 -0.025197 11.000000 0.052290 = 0.022550 0.025710 -0.001490 0.008860 -0.000350 AFIX 43 H14A 2 0.978913 0.112671 0.017565 11.000000 -1.200000 AFIX 0 C15 1 0.972132 0.161923 0.039646 11.000000 0.049380 = 0.028360 0.024260 -0.005620 0.009940 -0.001630 AFIX 43 H15 2 0.959369 0.160924 0.125806 11.000000 -1.200000 AFIX 0 C16 1 1.009665 0.102407 -0.231124 11.000000 0.037430 = 0.020140 0.023070 -0.006580 0.006520 -0.001100 C17 1 1.035069 0.103278 -0.356933 11.000000 0.106360 = 0.028700 0.033300 -0.006630 0.029190 -0.016820 AFIX 43 H17 2 1.047890 0.123377 -0.396332 11.000000 -1.200000 AFIX 0 C18 1 1.041624 0.074553 -0.424883 11.000000 0.103550 = 0.033900 0.033890 -0.011770 0.033750 -0.019600 AFIX 43 H18 2 1.059876 0.076161 -0.509630 11.000000 -1.200000 AFIX 0 C19 1 0.999307 0.043953 -0.256779 11.000000 0.095930 = 0.018650 0.032660 0.000240 0.018690 0.006160 AFIX 43 H19 2 0.986006 0.023546 -0.219864 11.000000 -1.200000 AFIX 0 C20 1 0.992300 0.071578 -0.181501 11.000000 0.099290 = 0.024780 0.024680 -0.003100 0.023570 0.005350 AFIX 43 H20 2 0.975703 0.069301 -0.096574 11.000000 -1.200000 AFIX HKLF 4 END HKLF 4 REM A in P2(1)/n REM R1= 0.0566 for 5290 Fo > 4sig(Fo) and 0.0610 for all 5828 data REM 418 parameters refined using 312 restraints ? |
5楼2007-09-27 00:14:22