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 = 0.0074 A Wavelength=0.71073

`Cell:`	`a=19.348(4)`	`b=9.607(2)`	`c=30.063(6)`
	`alpha=90`	`beta=99.63(3)`	`gamma=90`
`Temperature:`	`293 K`

	`Calculated`	`Reported`
`Volume`	`5509(2)`	`5509(2)`
`Space group`	`C 2/c`	`C2/c`
`Hall group`	`-C 2yc`	`-C 2yc`
`Moiety formula`	`C25 H36 Br Fe O3 P2 Re`	`?`
`Sum formula`	`C25 H36 Br Fe O3 P2 Re`	`C25 H36 Br Fe O3 P2 Re`
`Mr`	`768.44`	`768.44`
`Dx,g cm-3`	`1.853`	`1.853`
`Z`	`8`	`8`
`Mu (mm-1)`	`6.508`	`6.508`
`F000`	`3008.0`	`3008.0`
`F000'`	`3003.37`
`h,k,lmax`	`22,11,35`	`21,11,34`
`Nref`	`4799`	`4014`
`Tmin,Tmax`	`0.163,0.272`
`Tmin'`	`0.123`

Correction method= Not given

Data completeness= 0.836 Theta(max)= 24.870

R(reflections)= 0.0552( 3065) wR2(reflections)= 0.1386( 4014)

S = 1.097 Npar= 306

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           24.87
           From the CIF: _diffrn_reflns_theta_full          24.87
           From the CIF: _reflns_number_total               4014
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         4799
           Completeness (_total/calc)             83.64%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.84      
PLAT057_ALERT_3_A Correction for Absorption Required   RT(exp) ...       1.67      
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       9.37 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       9.45 Ratio
Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O3     --  C25     ..       8.02 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C17    --  C19     ..      25.54 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Re1    --  Br1     ..      11.55 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Re1    --  C25     ..      12.03 su   
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C17     
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            unknown
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1     --  C5      ..       5.82 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C20    --  C22     ..       6.90 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Re1    --  C23     ..       5.20 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Re1    --  C24     ..       6.30 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P2     
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
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         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    
   5 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 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
   0 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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