checkCIF/PLATON report (basic structural check)

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Datablock: 97src237
Bond precision: = 0.0000 A Wavelength=0.71069
Cell: a=7.594(3) b=15.1770(12) c=31.13(2)
alpha=90 beta=90 gamma=90
Temperature: 293 K
Calculated Reported
Volume 3588(3) 3588(3)
Space group P b c a Pbca
Hall group -P 2ac 2ab -P 2ac 2ab
Moiety formula C24 H1.61 Cl Fe O2 ?
Sum formula C24 H1.61 Cl Fe O2 C24 H15 CL FE O2
Mr 413.16 426.67
Dx,g cm-3 1.530 1.635
Z 8 8
Mu (mm-1) 1.006 1.011
F000 1636.9 1804.0
F000' 1641.43
h,k,lmax 9,18,37 8,16,34
Nref 3169 2749
Tmin,Tmax 0.834,0.951 0.538,0.951
Tmin' 0.493
Correction method= MULTI-SCAN
Data completeness= 0.867 Theta(max)= 25.050
R(reflections)= 0.0375( 2747) wR2(reflections)= 0.1060( 2747)
S = 0.465 Npar= 253

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 PLAT213_ALERT_2_A Atom C10 has ADP max/min Ratio ..... 5.40 prola PLAT940_ALERT_3_A F**2 Refinement with I .GT. n * Sigma(I) only .. ?
Alert level B GOODF01_ALERT_2_B The least squares goodness of fit parameter lies outside the range 0.60 <> 4.00 Goodness of fit given = 0.465 REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 25.05 From the CIF: _diffrn_reflns_theta_full 25.05 From the CIF: _reflns_number_total 2749 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3169 Completeness (_total/calc) 86.75% PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.87 PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT213_ALERT_2_B Atom C3 has ADP max/min Ratio ..... 4.20 prola PLAT213_ALERT_2_B Atom C22 has ADP max/min Ratio ..... 4.90 prola PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C3 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C4
Alert level C CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 8 From the CIF: _chemical_formula_weight 426.67 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 24.00 288.26 H 1.01 1.61 1.62 Cl 35.45 1.00 35.45 Fe 55.85 1.00 55.85 O 16.00 2.00 32.00 Calculated formula weight 413.18 CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. unk CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. DENSD01_ALERT_1_C The ratio of the submitted crystal density and that calculated from the formula is outside the range 0.99 <> 1.01 Crystal density given = 1.635 Calculated crystal density = 1.580 RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.168 PLAT213_ALERT_2_C Atom C1 has ADP max/min Ratio ..... 3.20 prola PLAT213_ALERT_2_C Atom C2 has ADP max/min Ratio ..... 3.60 oblat PLAT213_ALERT_2_C Atom C7 has ADP max/min Ratio ..... 3.90 oblat PLAT213_ALERT_2_C Atom C16 has ADP max/min Ratio ..... 3.90 oblat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.70 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C19 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.01 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C1 - C5 ... 1.33 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C3 - C4 ... 1.36 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C4 - C5 ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C7 - C8 ... 1.37 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C11 - C16 ... 1.36 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C12 - C13 ... 1.36 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C15 - C16 ... 1.36 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C18 - C24 ... 1.38 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C19 - C21 ... 1.36 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C21 - C22 ... 1.34 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C22 - C23 ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C23 - C24 ... 1.35 Ang. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 426.67 PLAT046_ALERT_1_C Reported Z, MW and D(calc) are Inconsistent .... 1.58 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... FE1 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... CL1 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... O1 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... O2 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C1 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C2 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C3 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C4 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C5 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C6 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C7 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C8 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C9 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C10 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C11 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C12 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C13 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C14 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C15 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C16 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C17 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C18 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C19 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C20 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C21 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C22 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C23 PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... C24 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... FE1 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... CL1 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... O1 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... O2 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C1 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C2 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C3 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C4 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C5 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C6 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C7 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C8 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C9 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C10 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C11 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C12 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C13 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C14 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C15 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C16 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C17 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C18 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C19 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C20 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C21 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C22 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C23 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... C24 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... FE1 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... CL1 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... O1 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... O2 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C1 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C2 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C3 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C4 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C5 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C6 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C7 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C8 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C9 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C10 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C11 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C12 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C13 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C14 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C15 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C16 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C17 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C18 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C19 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C20 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C21 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C22 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C23 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... C24 PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ? PLAT951_ALERT_1_C Reported and Calculated Kmax Values Differ by .. 2 PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by .. 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:C24 H15 Cl1 Fe1 O2 Atom count from the _atom_site data: C24 H1.61 Cl1 Fe1 O2 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 8 From the CIF: _chemical_formula_sum C24 H15 Cl Fe O2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 192.00 192.00 0.00 H 120.00 12.88 107.12 Cl 8.00 8.00 0.00 Fe 8.00 8.00 0.00 O 16.00 16.00 0.00 REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 25.05 From the CIF: _reflns_number_total 2749 From the CIF: _diffrn_reflns_limit_ max hkl 8. 16. 30. From the CIF: _diffrn_reflns_limit_ min hkl -6. -16. -34. TEST1: Expected hkl limits for theta max Calculated maximum hkl 9. 18. 37. Calculated minimum hkl -9. -18. -37. PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C14 -C20 1.45 Ang. PLAT335_ALERT_2_G Check Large C6 Ring C-C Range C14 -C20 0.16 Ang. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 12 PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.70 mm PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
2 ALERT level A = In general: serious problem 8 ALERT level B = Potentially serious problem 118 ALERT level C = Check and explain 10 ALERT level G = General alerts; check 17 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 30 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 85 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 97src237 - ellipsoid plot

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