checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 94src104
Bond precision: C-C = 0.0083 A Wavelength=0.71069
Cell: a=13.114(2) b=13.235(3) c=22.903(1)
alpha=96.18(3) beta=96.19(1) gamma=113.35(2)
Temperature: 120 K
Calculated Reported
Volume 3578.7(12) 3578.7(12)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C72 H80 B2 Co N12, 2(C H Cl3) C72 H80 B2 Co N12, 2(C H Cl3)
Sum formula C74 H82 B2 Cl6 Co N12 C74 H82 B2 Cl6 Co N12
Mr 1432.77 1432.77
Dx,g cm-3 1.330 1.330
Z 2 2
Mu (mm-1) 0.516 0.516
F000 1498.0 1498.0
F000' 1500.85
h,k,lmax 15,15,27 15,15,24
Nref 12519 8666
Tmin,Tmax 0.902,0.902
Tmin' 0.902
Correction method= Not given
Data completeness= 0.692 Theta(max)= 24.940
R(reflections)= 0.0634( 5113) wR2(reflections)= 0.1644( 8666)
S = 0.939 Npar= 856

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 < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 24.94 From the CIF: _diffrn_reflns_theta_full 24.94 From the CIF: _reflns_number_total 8666 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 12519 Completeness (_total/calc) 69.22% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.69 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.69 PLAT213_ALERT_2_A Atom C33 has ADP max/min Ratio ..... 7.00 oblat
Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.18 Rint given 0.248 PLAT213_ALERT_2_B Atom C49 has ADP max/min Ratio ..... 4.70 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. PLAT213_ALERT_2_C Atom C15 has ADP max/min Ratio ..... 3.40 prola PLAT213_ALERT_2_C Atom C27 has ADP max/min Ratio ..... 3.50 oblat PLAT213_ALERT_2_C Atom C29 has ADP max/min Ratio ..... 3.80 oblat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.05 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C29 -- C56 .. 5.56 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C39 -- C85 .. 5.17 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C45 -- C47 .. 5.05 su PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8 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 .... ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C101 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C102 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C H Cl3 PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by .. 3
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 24.94 From the CIF: _reflns_number_total 8666 From the CIF: _diffrn_reflns_limit_ max hkl 15. 15. 24. From the CIF: _diffrn_reflns_limit_ min hkl -15. -15. 0. TEST1: Expected hkl limits for theta max Calculated maximum hkl 15. 15. 27. Calculated minimum hkl -15. -15. -27.
4 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 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 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 94src104 - ellipsoid plot

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