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Structure factors have been supplied for datablock(s) mjr_ra_412_300k
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.
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Structure factor report
Datablock: mjr_ra_412_300k
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Bond precision:
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Si- O = 0.0010 A
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Wavelength=0.68890
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Cell:
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a=8.2725(1)
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b=8.2725(1)
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c=8.2725(1)
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alpha=90
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beta=90
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gamma=90
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Temperature:
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300 K
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Calculated
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Reported
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Volume
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566.12(2)
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566.12(2)
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Space group
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P 21 3
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P 21 3
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Hall group
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P 2ac 2ab 3
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P 2ac 2ab 3
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Moiety formula
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O4 Si, Cl, O, 7(Li)
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Cl1 Li7 O5 Si1
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Sum formula
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Cl Li7 O5 Si
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Cl Li7 O5 Si
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Mr
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192.12
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192.12
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Dx,g cm-3
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2.254
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2.254
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Z
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4
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4
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Mu (mm-1)
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0.744
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0.760
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F000
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368.0
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368.0
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F000'
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369.06
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h,k,lmax
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12,12,12
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12,12,12
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Nref
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710[ 415]
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726
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Tmin,Tmax
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0.977,0.985
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0.574,1.000
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Tmin'
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0.977
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Correction method= # Reported T Limits: Tmin=0.574 Tmax=1.000 AbsCorr = MULTI-SCAN
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Data completeness= 1.75/1.02
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Theta(max)= 31.892
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R(reflections)= 0.0229( 718)
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wR2(reflections)= 0.0605( 726)
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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
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O3 Check
Alert level C
STRVA01_ALERT_4_C Flack parameter is too small
From the CIF: _refine_ls_abs_structure_Flack -0.250
From the CIF: _refine_ls_abs_structure_Flack_su 0.050
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ Please Check
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.25 Report
Alert level G
ABSMU01_ALERT_1_G Calculation of _exptl_absorpt_correction_mu
not performed for this radiation type.
PLAT092_ALERT_4_G Check: Wavelength Given is not Cu,Ga,Mo,Ag,In Ka 0.68890 Ang.
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 6 ) 100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 7 ) 100% Note
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 2 ) 0.33 Check
PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! Info
PLAT916_ALERT_2_G Hooft y and Flack x Parameter Values Differ by . 0.33 Check
PLAT931_ALERT_5_G CIFcalcFCF Twin Law ( 0 1-1) Est.d BASF 0.34 Check
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... Please Check
0 ALERT level A = Most likely a serious problem - resolve or explain
1 ALERT level B = A potentially serious problem, consider carefully
3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
12 ALERT level G = General information/check it is not something unexpected
2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
3 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
9 ALERT type 4 Improvement, methodology, query or suggestion
2 ALERT type 5 Informative message, check
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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 18/05/2022; check.def file version of 17/05/2022
| Datablock mjr_ra_412_300k - ellipsoid plot |
|
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