checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 04src0560
Bond precision: C-C = 0.0187 A Wavelength=0.71073
Cell: a=8.5152(9) b=9.6458(3) c=21.897(5)
alpha=86.955(6) beta=85.97(2) gamma=84.691(6)
Temperature: 120 K
Calculated Reported
Volume 1784.4(5) 1784.4(5)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C40 H54 B2 Sn ?
Sum formula C40 H54 B2 Sn C40 H54 B2 Sn
Mr 675.16 675.14
Dx,g cm-3 1.257 1.257
Z 2 2
Mu (mm-1) 0.742 0.742
F000 708.0 708.0
F000' 706.89
h,k,lmax 11,12,28 11,12,28
Nref 8315 7617
Tmin,Tmax 0.752,0.862 0.665,0.866
Tmin' 0.641
Correction method= MULTI-SCAN
Data completeness= 0.916 Theta(max)= 27.640
R(reflections)= 0.1280( 7058) wR2(reflections)= 0.3308( 7617)
S = 1.224 Npar= 402

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

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.92
Alert level B DIFMN02_ALERT_2_B The minimum difference density is < -0.1*ZMAX*1.00 _refine_diff_density_min given = -5.255 Test value = -5.000 PLAT098_ALERT_2_B Large Reported Min. (Negative) Residual Density -5.26 eA-3 PLAT213_ALERT_2_B Atom C1 has ADP max/min Ratio ..... 4.10 prola PLAT213_ALERT_2_B Atom C22 has ADP max/min Ratio ..... 4.90 prola
Alert level C DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 4.294 Test value = 3.750 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 27.64 From the CIF: _diffrn_reflns_theta_full 27.64 From the CIF: _reflns_number_total 7617 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 8315 Completeness (_total/calc) 91.61% RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.128 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.331 PLAT082_ALERT_2_C High R1 Value .................................. 0.13 PLAT084_ALERT_2_C High R2 Value .................................. 0.33 PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 4.29 eA-3 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.07 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.29 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Sn1 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 19 PLAT234_ALERT_4_C Large Hirshfeld Difference Sn1 -- C1 .. 0.20 Ang.
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 88.97 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6
1 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 1 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 04src0560 - ellipsoid plot

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