checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0069 A Wavelength=0.71073
Cell: a=6.9577(3) b=17.1010(7) c=17.8604(8)
alpha=90 beta=97.345(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2107.66(16) 2107.66(16)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C18 H14 Cu2 N6 O10 ?
Sum formula C18 H14 Cu2 N6 O10 C36 H36 CU4 N12 O20
Mr 601.45 1210.93
Dx,g cm-3 1.895 1.908
Z 4 2
Mu (mm-1) 2.091 2.092
F000 1208.0 1224.0
F000' 1211.09
h,k,lmax 9,22,23 8,22,23
Nref 4822 4743
Tmin,Tmax 0.860,0.979 0.818,0.979
Tmin' 0.811
Correction method= MULTI-SCAN
Data completeness= 0.984 Theta(max)= 27.490
R(reflections)= 0.0631( 3315) wR2(reflections)= 0.1412( 4743)
S = 1.063 Npar= 331

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 PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set ?
Alert level B PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.88 Ratio PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cu2 -- O2W .. 12.76 su
Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N21 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
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:C36 H36 Cu4 N12 O20 Atom count from the _atom_site data: C36 H28 Cu4 N12 O20 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C36 H36 Cu4 N12 O20 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 72.00 72.00 0.00 H 72.00 56.00 16.00 Cu 8.00 8.00 0.00 N 24.00 24.00 0.00 O 40.00 40.00 0.00 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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