checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 03HUR1134
Bond precision: C-C = 0.0176 A Wavelength=1.54178
Cell: a=13.275(3) b=10.233(2) c=17.999(4)
alpha=90 beta=111.60(3) gamma=90
Temperature: 293 K
Calculated Reported
Volume 2273.3(10) 2273.3(8)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C54 H44 Br2 Fe3 Si2 ?
Sum formula C54 H44 Br2 Fe3 Si2 C27 H22 BR FE1.50 SI
Mr 1076.42 538.22
Dx,g cm-3 1.573 1.573
Z 2 4
Mu (mm-1) 10.419 10.418
F000 1088.0 1088.0
F000' 1081.61
h,k,lmax 14,11,19 14,11,19
Nref 3233 3094
Tmin,Tmax 0.123,0.124
Tmin' 0.029
Correction method= Not given
Data completeness= 0.957 Theta(max)= 58.620
R(reflections)= 0.0833( 1701) wR2(reflections)= 0.2543( 3090)
S = 1.206 Npar= 277

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 THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5537 PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 18
Alert level C 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^)+(0.1640P)^2^+0.0000 Weighting scheme identified as calc PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C26 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 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT152_ALERT_1_C The Supplied and Calc. Volume s.u. Differ by ... 2 Units 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 .... H12 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 .... H19 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 .... H24 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H25 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H26 PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H27 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 Fe2 -- C26 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C1 -- C5 .. 0.23 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C4 -- C5 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C7 -- C8 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C17 -- C22 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C19 -- C20 .. 0.25 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C20 -- C21 .. 0.25 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C24 -- C25 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C25 -- C26 .. 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C26 -- C27 .. 0.19 Ang.
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 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. 22 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 43 ALERT level C = Check and explain 10 ALERT level G = General alerts; check 13 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 6 ALERT type 3 Indicator that the structure quality may be low 33 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 03HUR1134 - ellipsoid plot

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