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 = 0.0070 A Wavelength=0.71069
Cell: a=10.928(6) b=9.691(3) c=19.208(9)
alpha=90 beta=93.89(3) gamma=90
Temperature: 293 K
Calculated Reported
Volume 2029.5(16) 2029.5(16)
Space group P 21/n P2(1)/n
Hall group -P 2yn -P 2yn
Moiety formula C44 H42 Fe2 N4, 2(I) ?
Sum formula C44 H42 Fe2 I2 N4 C22 H21 FE I N2
Mr 992.32 496.16
Dx,g cm-3 1.624 1.624
Z 2 4
Mu (mm-1) 2.272 2.272
F000 984.0 984.0
F000' 983.73
h,k,lmax 14,12,25 14,11,24
Nref 5083 4302
Tmin,Tmax 0.618,0.779
Tmin' 0.437
Correction method= Not given
Data completeness= 0.846 Theta(max)= 28.370
R(reflections)= 0.0406( 2065) wR2(reflections)= 0.0989( 4302)
S = 0.787 Npar= 236

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level A REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 28.37 From the CIF: _diffrn_reflns_theta_full 28.37 From the CIF: _reflns_number_total 4302 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5083 Completeness (_total/calc) 84.64% PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.85 PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set ?
Alert level B PLAT057_ALERT_3_B Correction for Absorption Required RT(exp) ... 1.26
Alert level C 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. GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.787 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 48 Perc. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.59 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.18 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe1 -- C5 .. 5.45 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8 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 N2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C16 PLAT410_ALERT_2_C Short Intra H...H Contact H14 .. H20 .. 1.99 Ang. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio 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 .... ?
Alert level G PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
3 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 18 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 10 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 5 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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