checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2005src0396r
Bond precision: C-C = 0.0067 A Wavelength=0.71073
Cell: a=11.0075(11) b=18.0498(19) c=11.1488(11)
alpha=90 beta=103.942(7) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2149.8(4) 2149.8(4)
Space group P 21 P2(1)
Hall group P 2yb ?
Moiety formula C22 H34 N8 Ru, 4(F6 P), C2 H3 N, H2 O C22 H34 N8 Ru, C2 H3 N, 4(F6 P), H2 O
Sum formula C24 H39 F24 N9 O P4 Ru C24 H39 F24 N9 O P4 Ru
Mr 1150.59 1150.59
Dx,g cm-3 1.778 1.777
Z 2 2
Mu (mm-1) 0.654 0.654
F000 1148.0 1148.0
F000' 1147.22
h,k,lmax 14,23,14 14,23,14
Nref 5088[ 9859] 9747
Tmin,Tmax 0.925,0.968 0.914,0.968
Tmin' 0.913
Correction method= MULTI-SCAN
Data completeness= 1.92/0.99 Theta(max)= 27.470
R(reflections)= 0.0476( 8030) wR2(reflections)= 0.1015( 9747)
S = 1.025 Npar= 582

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 PLAT073_ALERT_1_A H-atoms ref, but _hydrogen_treatment reported as constr
Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. Opaque PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 -- C2 .. 5.04 su PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.10 PLAT420_ALERT_2_C D-H Without Acceptor N41 - H41C ... ? PLAT432_ALERT_2_C Short Inter X...Y Contact F2 .. C9 .. 2.95 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact F14 .. C8 .. 2.92 Ang. PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.75 Sigma PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of P1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of P11 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of P21 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of P31 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C51 PLAT731_ALERT_1_C Bond Calc 0.85(6), Rep 0.85(2) ...... 3.00 su-Ra O1 -H2W 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 105(7), Rep 104(3) ...... 2.33 su-Ra H1W -O1 -H2W 1.555 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4 F6 P
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.47 From the CIF: _reflns_number_total 9747 Count of symmetry unique reflns 5088 Completeness (_total/calc) 191.57% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 4659 Fraction of Friedel pairs measured 0.916 Are heavy atom types Z>Si present yes PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 4 PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.02
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 5 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 1 ALERT type 3 Indicator that the structure quality may be low 9 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 2005src0396r - ellipsoid plot

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