checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0115
Bond precision: C-C = 0.0056 A Wavelength=0.71073
Cell: a=10.1076(10) b=13.0403(10) c=20.6260(15)
alpha=84.364(5) beta=82.811(4) gamma=76.492(4)
Temperature: 120 K
Calculated Reported
Volume 2615.9(4) 2615.9(4)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula 2(C19 H18 P), 2(B5 H4 O10), 2(B H3 O3), 0.5(O0.74), O0.63 ?
Sum formula C38 H50 B12 O27 P2 C38 H52 B12 O27 P2
Mr 1130.42 1132.46
Dx,g cm-3 1.435 1.438
Z 2 2
Mu (mm-1) 0.172 0.172
F000 1168.0 1172.0
F000' 1169.11
h,k,lmax 13,16,26 13,16,26
Nref 11994 11835
Tmin,Tmax 0.974,0.988 0.966,0.988
Tmin' 0.966
Correction method= MULTI-SCAN
Data completeness= 0.987 Theta(max)= 27.480
R(reflections)= 0.0749( 8892) wR2(reflections)= 0.1730( 11835)
S = 1.047 Npar= 739

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

Alert level A PLAT430_ALERT_2_A Short Inter D...A Contact O41 .. O43 .. 2.00 Ang. PLAT430_ALERT_2_A Short Inter D...A Contact O41 .. O43 .. 2.50 Ang.
Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for P21 -- C22 .. 7.81 su PLAT420_ALERT_2_B D-H Without Acceptor O20 - H20 ... ? PLAT430_ALERT_2_B Short Inter D...A Contact O41 .. O44 .. 2.66 Ang.
Alert level C PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.18 PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O42 PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O43 PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O44 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 6 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 5 B H3 O3 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 6 B H3 O3
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C38 H52 B12 O27 P2 Atom count from the _atom_site data: C38 H50 B12 O27.00399 P2 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C38 H52 B12 O27 P2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 76.00 76.00 0.00 H 104.00 100.00 4.00 B 24.00 24.00 0.00 O 54.00 54.00 0.00 P 4.00 4.00 0.00 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT unusually Large. 7.30 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ? PLAT302_ALERT_4_G Note Anion/Solvent Disorder .................... 10.00 Perc.
2 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 5 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 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 09/04/2009; check.def file version of 08/04/2009
Datablock 2009src0115 - ellipsoid plot

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