checkCIF/PLATON report
No syntax errors found. CIF dictionary Interpreting this report
Datablock: x09032
Bond precision: C-C = 0.0058 A Wavelength=0.71070
Cell: a=12.3136(5) b=13.0048(6) c=33.3571(15)
alpha=98.021(3) beta=95.060(3) gamma=97.950(2)
Temperature: 110 K
Calculated Reported
Volume 5207.0(4) 5207.0(4)
Space group P -1 P -1
Hall group -P 1 ?
Moiety formula C105 H120 B2 N12 O5 Zn2 ?
Sum formula C105 H120 B2 N12 O5 Zn2
C105 H120 B2 Cl0 N12 O5
Zn2
Mr 1782.54 1782.49
Dx,g cm-3 1.137 1.137
Z22
Mu (mm-1) 0.515 0.515
F000 1888.0 1888.0
F000’ 1889.72
h,k,lmax 14,15,39 14,15,39
Nref 18208 18080
Tmin,Tmax 0.884,0.970 0.869,0.970
Tmin’ 0.866
Correction method= MULTI-SCAN
Data completeness= 0.993 Theta(max)= 24.920
R(reflections)= 0.0614( 11539) wR2(reflections)= 0.1726( 18080)
S = 1.064 Npar= 1160
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
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.24 Ratio
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C38
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
identifier.
?
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT213_ALERT_2_C Atom C40 has ADP max/min Ratio ..... 3.20 prola
PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 6.90 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for O1 -- C1 .. 6.00 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C60 -- C61 .. 6.50 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C64 -- C65 .. 5.17 su
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C64
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C90
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C103
Alert level G
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 2
From the CIF: _chemical_formula_sum C105 H120 B2 Cl0 N12 O5 Zn2
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 210.00 210.00 0.00
H 240.00 240.00 0.00
B 4.00 4.00 0.00
Cl 2.00 0.00 2.00
N 24.00 24.00 0.00
O 10.00 10.00 0.00
Zn 4.00 4.00 0.00
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C93
PLAT606_ALERT_4_G VERY LARGE Solvent Accessible VOID(S) in Structure !
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 4
N4 -ZN1 -O1 -C1 -71.80 1.10 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 12
N8 -ZN2 -O3 -C16 -54.30 1.90 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 36
O1 -ZN1 -N4 -C44 78.30 1.10 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 40
O1 -ZN1 -N4 -N3 -121.50 1.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 60
O3 -ZN2 -N8 -C70 58.00 2.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 64
O3 -ZN2 -N8 -N7 -132.90 1.80 1.555 1.555 1.555 1.555
PLAT794_ALERT_5_G Note: Tentative Bond Valency for Zn1 (II) 1.97
PLAT794_ALERT_5_G Note: Tentative Bond Valency for Zn2 (II) 1.94
0 ALERT level A = Most likely a serious problem - resolve or explain
2 ALERT level B = A potentially serious problem, consider carefully
11 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
5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
9 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
8 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 16/02/2011; check.def file version of 16/02/2011
Datablock x09032 - ellipsoid plot