checkCIF/PLATON report (basic structural check)

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Datablock: 03src0366
Bond precision: C-C = 0.0079 A Wavelength=0.68880
Cell: a=20.561(4) b=18.024(3) c=13.845(3)
alpha=90 beta=102.444(4) gamma=90
Temperature: 120 K
Calculated Reported
Volume 5010.3(17) 5010.3(17)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula 2(C47 H44 Cl2 N5 P Ru), 4(C H2 Cl2), O ?
Sum formula C98 H96 Cl12 N10 O P2 Ru2 C49 H48 CL6 N5 O0.50 P RU
Mr 2119.33 1059.66
Dx,g cm-3 1.405 1.405
Z 2 4
Mu (mm-1) 0.000 0.705
F000 2168.0 2168.0
F000' 2167.72
h,k,lmax 26,23,17 26,22,17
Nref 10936 25553
Tmin,Tmax 0.946,0.972
Correction method= MULTI-SCAN
Data completeness= 2.337 Theta(max)= 26.100
R(reflections)= 0.0806( 19729) wR2(reflections)= 0.2379( 25553)
S = 1.027 Npar= 577

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level A REFLT03_ALERT_3_A Reflection count > 15% excess reflns - sys abs data present? From the CIF: _diffrn_reflns_theta_max 26.10 From the CIF: _diffrn_reflns_theta_full 26.10 From the CIF: _reflns_number_total 25553 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 10936 Completeness (_total/calc) 233.66% PLAT021_ALERT_1_A Ratio Unique / Expected Reflections too High ... 2.34
Alert level B REFLT01_ALERT_1_B The number of symmetry-independent reflections cannot exceed the total number of reflections measured Number of symmetry-independent reflections = 25553 Total number of reflections = 25550 SHFSU01_ALERT_2_B The absolute value of parameter shift to su ratio > 0.10 Absolute value of the parameter shift to su ratio given 0.104 Additional refinement cycles may be required.
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.74 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.83 Ratio PLAT431_ALERT_2_C Short Inter HL..A Contact Cl6 .. O1 .. 3.08 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 32.00 A**3 PLAT030_ALERT_1_C _diffrn_reflns_number .LE. _reflns_number_total ? PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C48
Alert level G ABSMU_01 Radiation type not identified. Calculation of _exptl_absorpt_correction_mu not performed. PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.13 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 8.38 PLAT092_ALERT_4_G Check: Wavelength given is not Cu,Mo or Ag Ka .. 0.69 Ang. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 7.00 Perc.
2 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 5 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 2 ALERT type 3 Indicator that the structure quality may be low 3 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 03src0366 - ellipsoid plot

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