checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0115 A Wavelength=0.71069
Cell: a=10.655(4) b=12.3456(6) c=14.319(2)
alpha=90 beta=103.142(11) gamma=90
Temperature: 293 K
Calculated Reported
Volume 1834.2(7) 1834.1(7)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C17 H11 Br Fe Mo O6 ?
Sum formula C17 H11 Br Fe Mo O6 C17 H11 Br Fe Mo O6
Mr 542.95 542.96
Dx,g cm-3 1.966 1.966
Z 4 4
Mu (mm-1) 3.683 3.683
F000 1056.0 1056.0
F000' 1049.78
h,k,lmax 12,14,16 12,13,16
Nref 3217 2654
Tmin,Tmax 0.456,0.667
Tmin' 0.316
Correction method= Not given
Data completeness= 0.825 Theta(max)= 24.940
R(reflections)= 0.0448( 2039) wR2(reflections)= 0.1471( 2646)
S = 1.023 Npar= 236

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 REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 24.94 From the CIF: _reflns_number_total 2654 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3217 Completeness (_total/calc) 82.50% SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 0.434 Additional refinement cycles may be required. PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.82 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 PLAT057_ALERT_3_A Correction for Absorption Required RT(exp) ... 1.46 PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.43 PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ?
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^)+(0.0899P)^2^+0.0000 Weighting scheme identified as calc PLAT230_ALERT_2_C Hirshfeld Test Diff for C7 -- C8 .. 5.03 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe1 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 11 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 .... H12A PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H12B PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H12C 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 Mo1 -- C14 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference Mo1 -- C16 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O3 -- C14 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O5 -- C16 .. 0.16 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. 11 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 !
8 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 23 ALERT level C = Check and explain 10 ALERT level G = General alerts; check 10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 16 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

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