checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2005src1040
Bond precision: C-C = 0.0048 A Wavelength=0.71073
Cell: a=10.6819(2) b=28.4913(6) c=15.1257(3)
alpha=90 beta=106.986(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 4402.56(15) 4402.56(15)
Space group P 21/n P2(1)/n
Hall group -P 2yn -P 2yn
Moiety formula C46 H37 Cl2 Fe Ni P3, C H Cl3 C46 H38 CL2 FE NI P3, C H CL3
Sum formula C47 H38 Cl5 Fe Ni P3 C47 H39 CL5 FE NI P3
Mr 987.47 988.50
Dx,g cm-3 1.490 1.491
Z 4 4
Mu (mm-1) 1.203 1.203
F000 2016.0 2020.0
F000' 2023.35
h,k,lmax 13,37,19 13,36,19
Nref 10107 10068
Tmin,Tmax 0.930,0.965 0.850,0.965
Tmin' 0.845
Correction method= MULTI-SCAN
Data completeness= 0.996 Theta(max)= 27.500
R(reflections)= 0.0505( 7882) wR2(reflections)= 0.1153( 10068)
S = 1.075 Npar= 548

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 C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.28 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.88 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.46 Ratio PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 43.00 A**3 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C47
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:C47 H39 Cl5 Fe1 Ni1 P3 Atom count from the _atom_site data: C47 H38 Cl5 Fe1 Ni1 P3 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 4 From the CIF: _chemical_formula_sum C47 H39 Cl5 Fe Ni P3 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 188.00 188.00 0.00 H 156.00 152.00 4.00 Cl 20.00 20.00 0.00 Fe 4.00 4.00 0.00 Ni 4.00 4.00 0.00 P 12.00 12.00 0.00 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 7.17 PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 1 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 43.00 Perc.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 4 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 2005src1040 - ellipsoid plot

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