checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src1084
Bond precision: C-C = 0.0114 A Wavelength=0.71073
Cell: a=14.6651(5) b=17.6331(7) c=30.0183(11)
alpha=90 beta=97.668(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 7693.1(5) 7693.1(5)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C72 H60 Br2 La O4 P4, 4(C2 H6 O), Br ?
Sum formula C80 H84 Br3 La O8 P4 C80 H84 Br3 La O8 P4
Mr 1675.97 1675.99
Dx,g cm-3 1.447 1.447
Z 4 4
Mu (mm-1) 2.250 2.250
F000 3400.0 3400.0
F000' 3398.21
h,k,lmax 19,22,38 19,22,38
Nref 17622 16989
Tmin,Tmax 0.501,0.817 0.445,0.823
Tmin' 0.376
Correction method= MULTI-SCAN
Data completeness= 0.964 Theta(max)= 27.480
R(reflections)= 0.0670( 12156) wR2(reflections)= 0.1574( 16989)
S = 1.053 Npar= 871

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 PLAT432_ALERT_2_A Short Inter X...Y Contact O401 .. C202 .. 1.77 Ang. PLAT432_ALERT_2_A Short Inter X...Y Contact C211 .. C211 .. 2.32 Ang. PLAT432_ALERT_2_A Short Inter X...Y Contact C402 .. O201 .. 1.53 Ang. PLAT432_ALERT_2_A Short Inter X...Y Contact C402 .. C202 .. 1.91 Ang.
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.32 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C27 PLAT413_ALERT_2_B Short Inter XH3 .. XHn H30C .. H70 .. 2.09 Ang. PLAT413_ALERT_2_B Short Inter XH3 .. XHn H40A .. H57 .. 2.01 Ang. PLAT420_ALERT_2_B D-H Without Acceptor >O101 - >H101 ... ? PLAT420_ALERT_2_B D-H Without Acceptor >O211 - >H211 ... ? PLAT420_ALERT_2_B D-H Without Acceptor >O301 - >H301 ... ? PLAT420_ALERT_2_B D-H Without Acceptor >O401 - >H401 ... ? PLAT432_ALERT_2_B Short Inter X...Y Contact C401 .. O201 .. 2.90 Ang. PLAT223_ALERT_4_B Large Solvent/Anion H Ueq(max)/Ueq(min) ... 4.03 Ratio PLAT223_ALERT_4_B Large Solvent/Anion H Ueq(max)/Ueq(min) ... 4.13 Ratio PLAT223_ALERT_4_B Large Solvent/Anion H Ueq(max)/Ueq(min) ... 4.40 Ratio
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.39 PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 12 PLAT221_ALERT_2_C Large Solvent/Anion C Ueq(max)/Ueq(min) ... 4.30 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.62 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C25 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C28 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 11 PLAT411_ALERT_2_C Short Inter H...H Contact H11 .. H20D .. 2.09 Ang. PLAT411_ALERT_2_C Short Inter H...H Contact H22 .. H40D .. 2.04 Ang. PLAT411_ALERT_2_C Short Inter H...H Contact H22 .. H20E .. 2.10 Ang. PLAT411_ALERT_2_C Short Inter H...H Contact H47 .. H50E .. 2.10 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H38 .. H40C .. 2.10 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O101 .. C56 .. 3.00 Ang. PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.03 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C102 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C212 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C302 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C202 PLAT722_ALERT_1_C Angle Calc 111.00, Rep 109.50 Dev... 1.50 Deg. H31A -C311 -H31C 1.555 1.555 1.555 PLAT722_ALERT_1_C Angle Calc 108.00, Rep 109.50 Dev... 1.50 Deg. H31B -C311 -H31C 1.555 1.555 1.555
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 57.55 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 179 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 48.00 Perc.
4 ALERT level A = In general: serious problem 12 ALERT level B = Potentially serious problem 21 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 24 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 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 2009src1084 - ellipsoid plot

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