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Datablock: NDS_C1
Bond precision:
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C-C = 0.0097 A
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Wavelength=1.54180
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Cell:
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a=22.558(5)
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b=22.558(5)
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c=33.105(5)
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alpha=90
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beta=90
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gamma=120
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Temperature:
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153 K
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Calculated
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Reported
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Volume
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14589(7)
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14589(7)
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Space group
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R -3
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R -3
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Hall group
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-R 3
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-R 3
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Moiety formula
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C132 H188 Fe7 N18 O20, 3(C5 H5 N), 2(B F4), 6(H2 O) [+ solvent]
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C132 H188 Fe7 N18 O20, 2(B F4), 6(H2 O), 3(C5 H5 N), 3[C5H5N]
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Sum formula
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C147 H215 B2 F8 Fe7 N21 O26 [+ solvent]
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C162 H230 B2 F8 Fe7 N24 O26
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Mr
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3256.96
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3494.26
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Dx,g cm-3
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1.112
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1.193
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Z
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3
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3
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Mu (mm-1)
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4.626
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4.665
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F000
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5148.0
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5526.0
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F000'
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5139.31
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h,k,lmax
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27,27,40
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27,27,38
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Nref
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6393
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6222
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Tmin,Tmax
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0.452,0.393
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0.463,1.000
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Tmin'
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0.342
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Correction method= # Reported T Limits: Tmin=0.463 Tmax=1.000 AbsCorr = MULTI-SCAN
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Data completeness= 0.973
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Theta(max)= 72.109
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R(reflections)= 0.0868( 5236)
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wR2(reflections)= 0.2723( 6222)
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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 B
PLAT417_ALERT_2_B Short Inter D-H..H-D H1WA ..H3 . 1.83 Ang.
x,y,z = 1_555 Check
PLAT420_ALERT_2_B D-H Bond Without Acceptor O1W --H1WA . Please Check
PLAT910_ALERT_3_B Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
-1 2 0, -1 1 1, -3 2 1, 0 2 1, -2 3 1, 0 1 2,
-2 2 2, 0 0 3, 1 1 3, -1 2 3, -1 1 4,
Alert level C
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.27 Report
PLAT220_ALERT_2_C NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.1 Ratio
PLAT222_ALERT_3_C NonSolvent Resd 1 H Uiso(max)/Uiso(min) Range 4.2 Ratio
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C616 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C411 Check
PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd 2) 2.6 Note
PLAT260_ALERT_2_C Large Average Ueq of Residue Including N106 0.124 Check
And 2 other PLAT260 Alerts
PLAT260_ALERT_2_C Large Average Ueq of Residue Including F1 0.102 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including O1W 0.107 Check
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.00975 Ang.
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C613 - C614 . 1.41 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D H1WB ..H3 . 2.11 Ang.
x,y,z = 1_555 Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 44 Report
-2 4 0, 0 5 1, -4 7 1, 1 2 2, -3 4 2, -2 5 2,
-5 4 3, -1 5 3, -2 7 3, -3 2 4, 1 2 5, -4 3 5,
0 4 5, -5 5 5, -7 6 5, -3 7 5, -9 10 5, 1 1 6,
-7 5 6, -4 11 6, -1 4 7, -1 7 7, -4 6 8, 2 8 9,
-3 2 10, 1 6 10, 0 4 14, -2 8 17, 1 4 24, 0 5 25,
0 0 33, 3 5 34, 0 1 35, 2 6 35, 4 8 35, 0 0 36,
1 1 36, -1 1 37, -3 2 37, 0 1 38, -2 2 38, 1 2 38,
-4 3 38, -7 6 38,
PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) . 9 Check
PLAT971_ALERT_2_C Check Calcd Resid. Dens. 0.90Ang From F4 1.61 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.79Ang From N106 . 0.41 eA-3
PLAT976_ALERT_2_C Check Calcd Resid. Dens. 0.72Ang From O2 . -0.86 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H2 . -0.60 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H3 . -0.34 eA-3
Alert level G
FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C162 H230 B2 F8 Fe7 N24 O26
Atom count from the _atom_site data: C147 H215 B2.0048 F8.0042 Fe7 N2
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
symmetry error - see SYMMG tests
From the CIF: _cell_formula_units_Z 3
From the CIF: _chemical_formula_sum C162 H230 B2 F8 Fe7 N24 O26
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 486.00 441.00 45.00
H 690.00 645.00 45.00
B 6.00 6.00 0.00
F 24.00 24.00 0.00
Fe 21.00 21.00 0.00
N 72.00 63.00 9.00
O 78.00 78.00 0.00
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 11 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 5 Report
H2 H3 H612 H1WA H1WB
PLAT012_ALERT_1_G N.O.K. _shelx_res_checksum Found in CIF ...... Please Check
PLAT041_ALERT_1_G Calc. and Reported SumFormula Strings Differ Please Check
Calc: C147 H215 B2 F8 Fe7 N21 O26
Rep.: C162 H230 B2 F8 Fe7 N24 O26
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check
Calc: C132 H188 Fe7 N18 O20, 3(C5 H5 N), 2(B F4), 6(H2 O)
Rep.: C132 H188 Fe7 N18 O20, 2(B F4), 6(H2 O), 3(C5
H5 N), 3[C5H5N]
PLAT051_ALERT_1_G Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 0.84 %
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large 0.17 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 56.92 Why ?
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 1 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 2 Report
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 --O3 . 8.0 s.u.
PLAT300_ALERT_4_G Atom Site Occupancy of N106 Constrained at 0.5 Check
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2) 100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 3) 100% Note
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 2) 5.50 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 3) 1.67 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact F1 ..C107 . 2.77 Ang.
-1/3+x-y,-2/3+x,1/3-z = 15_445 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact F1 ..C108 . 2.81 Ang.
-1/3+x-y,-2/3+x,1/3-z = 15_445 Check
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in Structure ........ ! Info
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 Note
H1WA H1WB
PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group # 5 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Fe1 (III) . 3.88 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Fe2 (III) . 3.06 Info
PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers 1 Check
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 78 Note
PLAT868_ALERT_4_G ALERTS Due to the Use of _smtbx_masks Suppressed ! Info
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 86 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 1 Note
-1 1 1,
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 36 Note
-3 4 2, -4 6 8, -2 7 3, -3 2 10, -1 4 7, 1 2 2,
1 1 6, 5 20 12, -5 5 5, 0 5 1, -7 5 6, 3 5 34,
-7 6 5, -2 4 0, -3 2 4, 0 4 5, 1 2 5, 1 6 10,
-2 5 2, -11 18 31, -20 26 8, -18 27 6, -11 17 32, -5 4 3,
-4 3 5, -1 7 7, 2 8 9, -1 5 3, -4 7 1, -9 10 5,
-3 7 5, -4 11 6, 0 4 14, -2 8 17, 0 5 25, 1 4 24,
PLAT952_ALERT_5_G Calculated (ThMax) and CIF-Reported Lmax Differ. 2 Units
PLAT958_ALERT_1_G Calculated (ThMax) and Actual (FCF) Lmax Differ. 2 Units
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ........... 5.88 Note
Predicted wR2: Based on SigI**2 4.63 or SHELX Weight 25.63
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 2 Info
0 ALERT level A = Most likely a serious problem - resolve or explain
3 ALERT level B = A potentially serious problem, consider carefully
23 ALERT level C = Check. Ensure it is not caused by an omission or oversight
51 ALERT level G = General information/check it is not something unexpected
7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
29 ALERT type 2 Indicator that the structure model may be wrong or deficient
8 ALERT type 3 Indicator that the structure quality may be low
28 ALERT type 4 Improvement, methodology, query or suggestion
5 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.
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PLATON version of 06/01/2024; check.def file version of 05/01/2024
Datablock NDS_C1 - ellipsoid plot |
 |
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