checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0062 A Wavelength=0.71069
Cell: a=13.233(7) b=17.2161(10) c=35.163(11)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 8011(5) 8011(5)
Space group P b c a Pbca
Hall group -P 2ac 2ab -P 2ac 2ab
Moiety formula C28 H58 Cl2 N2 P2 Se2 Ti, C7 H8 C28 H58 Cl2 N2 P2 Se2 Ti, C7 H8
Sum formula C35 H66 Cl2 N2 P2 Se2 Ti C35 H66 Cl2 N2 P2 Se2 Ti
Mr 853.53 853.56
Dx,g cm-3 1.415 1.415
Z 8 8
Mu (mm-1) 2.271 2.271
F000 3552.0 3552.0
F000' 3557.49
h,k,lmax 15,20,41 15,19,41
Nref 7072 6436
Tmin,Tmax 0.761,0.853 0.659,0.857
Tmin' 0.635
Correction method= MULTI-SCAN
Data completeness= 0.910 Theta(max)= 25.010
R(reflections)= 0.0433( 4334) wR2(reflections)= 0.0959( 6436)
S = 1.008 Npar= 379

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 ....... 0.91
Alert level B PLAT213_ALERT_2_B Atom C9 has ADP max/min Ratio ..... 5.00 oblat PLAT213_ALERT_2_B Atom C23 has ADP max/min Ratio ..... 5.00 oblat
Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. unk CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 25.01 From the CIF: _diffrn_reflns_theta_full 25.01 From the CIF: _reflns_number_total 6436 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 7072 Completeness (_total/calc) 91.01% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.91 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.31 Ratio PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C7 H8
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 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 s92 - ellipsoid plot

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