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Bond precision: | C-C = 0.0113 A | Wavelength=0.71073 |
Cell: | a=15.949(3) | b=25.627(5) | c=18.611(4) |
alpha=90 | beta=107.11(3) | gamma=90 | |
Temperature: | 100 K |
Calculated | Reported | |
Volume | 7270(3) | 7270(3) |
Space group | P 21/n | P 1 21/n 1 |
Hall group | -P 2yn | -P 2yn |
Moiety formula | C114 H121 Fe7 N18 O20, H2 O, O [+ solvent] | 2(C114 H121 Fe7 N18 O20), 2(H2 O), 2(O), 4[PF6] |
Sum formula | C114 H123 Fe7 N18 O22 [+ solvent] | C114 H123 Fe7 N18 O22 |
Mr | 2488.26 | 2488.25 |
Dx,g cm-3 | 1.137 | 1.137 |
Z | 2 | 2 |
Mu (mm-1) | 0.740 | 0.740 |
F000 | 2582.0 | 2582.0 |
F000' | 2587.77 | |
h,k,lmax | 18,30,21 | 18,30,21 |
Nref | 12390 | 12205 |
Tmin,Tmax | 0.862,0.862 | |
Tmin' | 0.862 |
Correction method= Not given |
Data completeness= 0.985 | Theta(max)= 24.713 |
R(reflections)= 0.0784( 9180) | wR2(reflections)= 0.2615( 12205) | |
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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 PLAT058_ALERT_1_A Maximum Transmission Factor Missing ............ ? PLAT059_ALERT_1_A Minimum Transmission Factor Missing ............ ? PLAT234_ALERT_4_A Large Hirshfeld Difference N632 --C633 . 0.32 Ang.
Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Fe1 --O2 . 10.2 s.u. PLAT241_ALERT_2_B High 'MainMol' Ueq as Compared to Neighbors of C624 Check
Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scan THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5882 PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.26 Report PLAT220_ALERT_2_C NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.6 Ratio PLAT222_ALERT_3_C NonSolvent Resd 1 H Uiso(max)/Uiso(min) Range 4.5 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O11 --C2 . 5.2 s.u. PLAT230_ALERT_2_C Hirshfeld Test Diff for C12 --C62 . 5.6 s.u. PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe1 --O1 . 5.5 s.u.
And 4 other PLAT232 AlertsPLAT234_ALERT_4_C Large Hirshfeld Difference N632 --C1C . 0.18 Ang.PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe1 --O3 . 6.2 s.u. PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe2 --O1 . 7.5 s.u. PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe3 --O2 . 9.3 s.u. PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe4 --O3 . 8.5 s.u.
And 3 other PLAT234 AlertsPLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O12 CheckPLAT234_ALERT_4_C Large Hirshfeld Difference C10P --C11P . 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C42 --C52 . 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C43 --C53 . 0.17 Ang.
And 2 other PLAT241 AlertsPLAT260_ALERT_2_C Large Average Ueq of Residue Including Fe1 0.112 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O4W 0.106 Check PLAT334_ALERT_2_C Small <C-C> Benzene Dist. C12 -C62 . 1.37 Ang. PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.01128 Ang. PLAT430_ALERT_2_C Short Inter D...A Contact O3 ..O3W . 2.89 Ang. x,y,z = 1_555 Check PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min). 8 Note 1 1 0, 0 2 0, 1 2 0, -1 0 1, 1 0 1, -1 1 1, 0 1 1, 0 2 1, PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.588 175 Report 2 0 0, 4 0 0, 3 1 0, 4 1 0, 5 1 0, 7 1 0, 2 2 0, 3 2 0, 4 2 0, 2 3 0, 3 3 0, 4 3 0, 5 3 0, 1 4 0, 4 4 0, 7 4 0, 1 5 0, 4 5 0, 0 6 0, 1 6 0, 2 6 0, 2 7 0, 3 7 0, 2 8 0, 3 9 0, 0 10 0, 2 10 0, 0 12 0, -5 0 1, -3 0 1, 3 0 1, 5 0 1, 7 0 1, -5 1 1, -2 1 1, 2 1 1, 3 1 1, 4 1 1, 5 1 1, -3 2 1, -2 2 1, -1 2 1, 1 2 1, 2 2 1, 3 2 1, 4 2 1, 5 2 1, 7 2 1, -4 3 1, -2 3 1, -1 3 1, 0 3 1, 1 3 1, 3 3 1, 5 3 1, 7 3 1, -3 4 1, 0 4 1, 1 4 1, -2 5 1, 0 5 1, -3 6 1, -1 6 1, 0 6 1, 1 6 1, -2 7 1, -1 7 1, 0 7 1, 1 7 1, 2 7 1, 2 9 1, 3 9 1, -1 10 1, 0 11 1, 3 13 1, -2 0 2, 0 0 2, 2 0 2, 4 0 2, 6 0 2, -5 1 2, -4 1 2, -2 1 2, -1 1 2, 1 1 2, 2 1 2, 3 1 2, 4 1 2, -4 2 2, -3 2 2, -2 2 2, 0 2 2, 3 2 2, 6 2 2, -1 3 2, 3 3 2, PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 43 Note 2 0 0, 4 0 0, 1 1 0, 3 1 0, 5 1 0, 7 1 0, 0 2 0, 2 2 0, 4 2 0, 1 5 0, 0 6 0, 2 8 0, 0 10 0, -1 0 1, 3 0 1, 5 0 1, 7 0 1, -2 1 1, 0 1 1, 2 1 1, 4 1 1, 5 1 1, 5 2 1, 7 2 1, PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) . 3 Check PLAT934_ALERT_3_C Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 1 Check 0 4 3,PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C11P Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C611 Check
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C114 H123 Fe7 N18 O22 Atom count from _chemical_formula_moiety:C228 H246 F24 Fe14 N36 O44 P4 ABSMU01_ALERT_1_G Calculation of _exptl_absorpt_correction_mu not performed for this radiation type. PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 2 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 81 Report PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 5 Report H612 H1WA H1WB H2WA H2WB PLAT012_ALERT_1_G N.O.K. _shelx_res_checksum Found in CIF ...... Please Check PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check Calc: C114 H121 Fe7 N18 O20, H2 O, O Rep.: 2(C114 H121 Fe7 N18 O20), 2(H2 O), 2(O), 4[PF6 ] PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large 0.16 Report PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 1 Report PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 1 Report PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 3 Report PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 1 Report PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used 0.0200 Report PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used 0.0200 Report PLAT230_ALERT_2_G Hirshfeld Test Diff for N612 --C611 . 8.3 s.u.
And 2 other PLAT230 AlertsPLAT300_ALERT_4_G Atom Site Occupancy of N1B Constrained at 0.5 CheckPLAT230_ALERT_2_G Hirshfeld Test Diff for N632 --C2C . 6.8 s.u. PLAT230_ALERT_2_G Hirshfeld Test Diff for C624 --C625 . 8.0 s.u.
And 84 other PLAT300 AlertsPLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1) 19% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2) 100% NotePLAT300_ALERT_4_G Atom Site Occupancy of N612 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C1C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C2B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C2C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C3B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C3C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C4B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C4C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C5B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C5C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C6 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C6B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C6C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C7C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C8C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C613 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C614 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C615 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C616 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C617 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C623 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C625 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C626 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C627 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C633 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C634 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C635 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C636 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C637 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H1CA Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H1CB Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H1CC Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2BA Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H4C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2BB Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H5B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H5C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2BC Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H6A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H6B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H6C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2CA Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H7C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2CB Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H8C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H3BA Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H3BB Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61E Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61F Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61G Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61H Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61I Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H62C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H62D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H62E Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H62F Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H62G Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H62H Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H62I Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H62J Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H63C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H63D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H63E Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H63F Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H63G Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H612 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H616 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H617 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H626 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H627 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H636 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H637 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of O1W Constrained at 0.25 Check PLAT300_ALERT_4_G Atom Site Occupancy of H1WA Constrained at 0.25 Check PLAT300_ALERT_4_G Atom Site Occupancy of H1WB Constrained at 0.25 Check PLAT300_ALERT_4_G Atom Site Occupancy of O2W Constrained at 0.25 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2WA Constrained at 0.25 Check PLAT300_ALERT_4_G Atom Site Occupancy of H2WB Constrained at 0.25 Check PLAT300_ALERT_4_G Atom Site Occupancy of O3W Constrained at 0.25 Check PLAT300_ALERT_4_G Atom Site Occupancy of O4W Constrained at 0.25 Check
And 3 other PLAT302 AlertsPLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 2) 0.75 CheckPLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 3) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 4) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 5) 100% Note
And 3 other PLAT304 AlertsPLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O3W Check PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... O4W Check PLAT432_ALERT_2_G Short Inter X...Y Contact O4W ..C6B . 2.39 Ang. x,y,z = 1_555 CheckPLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 3) 0.75 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 4) 0.25 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 5) 0.25 Check
And 2 other PLAT432 AlertsPLAT606_ALERT_4_G Solvent Accessible VOID(S) in Structure ........ ! Info PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 14 Note H1CA H1CB H1CC H2BA H2BB H2BC H2CA H2CB H3BA H3BB H1WA H1WB H2WA H2WB PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 5 Note O PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 931 Note PLAT868_ALERT_4_G ALERTS Due to the Use of _smtbx_masks Suppressed ! Info PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still 45% Note PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 32 Note 0 4 4, 4 5 0, -1 14 5, 0 4 6, -5 1 2, 1 2 1, 1 7 5, 2 4 6, -4 4 3, 0 2 3, 3 4 3, 2 5 2, -3 2 1, -2 6 6, 1 2 3, -2 7 5, 3 9 1, -5 4 2, 6 9 2, 3 13 1, -8 3 8, 3 10 3, 1 1 9, -2 3 5, 4 5 4, -6 1 3, -2 2 1, -4 1 2, 3 3 1, 0 6 2, -1 7 1, -5 3 8, PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ........... 1.8 Low PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ........... 5.00 Note Predicted wR2: Based on SigI**2 5.23 or SHELX Weight 25.14 PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 1 InfoPLAT432_ALERT_2_G Short Inter X...Y Contact O4W ..C5B . 2.52 Ang. x,y,z = 1_555 Check PLAT432_ALERT_2_G Short Inter X...Y Contact O4W ..C635 . 2.99 Ang. x,y,z = 1_555 Check
3 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 29 ALERT level C = Check. Ensure it is not caused by an omission or oversight 126 ALERT level G = General information/check it is not something unexpected 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 30 ALERT type 2 Indicator that the structure model may be wrong or deficient 15 ALERT type 3 Indicator that the structure quality may be low 106 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 journalsA 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 journalsPlease refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission. |
Datablock NDS_C3 - ellipsoid plot |
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