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 = 0.0059 A Wavelength=0.71069
Cell: a=10.7966(8) b=17.6155(6) c=17.888(5)
alpha=90 beta=90 gamma=90
Temperature: 293 K
Calculated Reported
Volume 3402.1(10) 3402.1(9)
Space group P b c a Pbca
Hall group -P 2ac 2ab ?
Moiety formula C24 H18 Fe ?
Sum formula C24 H18 Fe C24 H18 Fe
Mr 362.23 362.23
Dx,g cm-3 1.414 1.414
Z 8 8
Mu (mm-1) 0.888 0.888
F000 1504.0 1504.0
F000' 1507.18
h,k,lmax 12,20,21 11,19,19
Nref 2995 2675
Tmin,Tmax 0.928,0.982
Tmin' 0.883
Correction method= Not given
Data completeness= 0.893 Theta(max)= 24.980
R(reflections)= 0.0330( 1090) wR2(reflections)= 0.0662( 2668)
S = 0.781 Npar= 226

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 PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 0.00 Deg. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.00 PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ?
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 24.98 From the CIF: _reflns_number_total 2675 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 2995 Completeness (_total/calc) 89.32% PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.89
Alert level C GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.781 WEIGH01_ALERT_1_C Extra text has been found in the _refine_ls_weighting_scheme field. This should be in the _refine_ls_weighting_details field. Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000 Weighting scheme identified as calc PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 41 Perc. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.30 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H1 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H2 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H3 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H4 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H5 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H6 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H7 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H8 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H9 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H13 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H14 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H15 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H16 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H18 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H20 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H21 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H22 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H23 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 .... ? PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by .. 2
Alert level G GOODF01_ALERT_1_G _refine_ls_goodness_of_fit_obs is an old dataname which has been superceded by _refine_ls_goodness_of_fit_ref REFLE01_ALERT_1_G _reflns_observed_criterion is an old dataname which has been superceded by _reflns_threshold_expression REFLG01_ALERT_1_G _reflns_number_observed is an old dataname which has been superceded by _reflns_number_gt REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 24.98 From the CIF: _reflns_number_total 2675 From the CIF: _diffrn_reflns_limit_ max hkl 11. 19. 18. From the CIF: _diffrn_reflns_limit_ min hkl -9. -19. -19. TEST1: Expected hkl limits for theta max Calculated maximum hkl 12. 20. 21. Calculated minimum hkl -12. -20. -21. RFACG01_ALERT_3_G _refine_ls_R_factor_obs is an old dataname which has been superceded by _refine_ls_R_factor_gt RFACR01_ALERT_3_G _refine_ls_wR_factor_obs is an old dataname which has been superceded by _refine_ls_wR_factor_ref SHFSU01_ALERT_2_G _refine_ls_shift/esd_max is an old dataname which has been superceded by _refine_ls_shift/su_max PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 18 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found !
3 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 26 ALERT level C = Check and explain 11 ALERT level G = General alerts; check 12 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 19 ALERT type 4 Improvement, methodology, query or suggestion 1 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

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry