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 = 0.0083 A Wavelength=0.71069
Cell: a=12.608(5) b=12.1123(12) c=19.7719(18)
alpha=90 beta=95.771(12) gamma=90
Temperature: 293 K
Calculated Reported
Volume 3004.1(13) 3004.0(12)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C19 H15 Fe N O C19 H15 Fe N O
Sum formula C19 H15 Fe N O C19 H15 Fe N O
Mr 329.17 329.17
Dx,g cm-3 1.456 1.456
Z 8 8
Mu (mm-1) 1.004 1.040
F000 1360.0 1360.0
F000' 1363.17
h,k,lmax 15,14,23 14,14,22
Nref 5351 4580
Tmin,Tmax 0.840,0.865 0.821,0.876
Tmin' 0.804
Correction method= MULTI-SCAN
Data completeness= 0.856 Theta(max)= 25.090
R(reflections)= 0.0477( 2121) wR2(reflections)= 0.0923( 4580)
S = 0.694 Npar= 397

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 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.86
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 25.09 From the CIF: _diffrn_reflns_theta_full 25.09 From the CIF: _reflns_number_total 4580 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5351 Completeness (_total/calc) 85.59% PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.86 PLAT230_ALERT_2_B Hirshfeld Test Diff for C2 -- C3 .. 7.24 su
Alert level C ABSMU01_ALERT_1_C The ratio of given/expected absorption coefficient lies outside the range 0.99 <> 1.01 Calculated value of mu = 1.004 Value of mu given = 1.040 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 = 0.694 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 46 Perc. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.49 PLAT230_ALERT_2_C Hirshfeld Test Diff for C16 -- C17 .. 5.63 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C33 -- C34 .. 5.48 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 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C27 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 Fe2 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8 PLAT051_ALERT_1_C Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 3.47 Perc. 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 .... ? PLAT234_ALERT_4_C Large Hirshfeld Difference C1 -- C2 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C8 -- C9 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C15 -- C16 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C18 -- C19 .. 0.16 Ang.
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
1 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 23 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 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 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 s92 - ellipsoid plot

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