checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0066 A Wavelength=0.71073
Cell: a=7.230(1) b=15.594(3) c=19.618(4)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 2211.8(7) 2211.8(7)
Space group P b c a Pbca
Hall group -P 2ac 2ab -P 2ac 2ab
Moiety formula C10 H8 Cl2 N4 C10 H8 Cl2 N4
Sum formula C10 H8 Cl2 N4 C10 H8 Cl2 N4
Mr 255.10 255.10
Dx,g cm-3 1.532 1.532
Z 8 8
Mu (mm-1) 0.562 0.562
F000 1040.0 1040.0
F000' 1042.61
h,k,lmax 8,18,23 7,17,22
Nref 1949 1704
Tmin,Tmax 0.894,0.894
Tmin' 0.894
Correction method= Not given
Data completeness= 0.874 Theta(max)= 24.990
R(reflections)= 0.0443( 1062) wR2(reflections)= 0.1083( 1704)
S = 0.903 Npar= 177

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 ....... 0.87 PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio PLAT350_ALERT_3_A Short C-H Bond (0.96A) C11 - H2 ... 0.64 Ang.
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 24.99 From the CIF: _diffrn_reflns_theta_full 24.99 From the CIF: _reflns_number_total 1704 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 1949 Completeness (_total/calc) 87.43% PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.87 PLAT350_ALERT_3_B Short C-H Bond (0.96A) C11 - H1 ... 0.73 Ang.
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. PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.63 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7 PLAT391_ALERT_3_C Deviating Methyl C10 H-C-H Bond Angle ...... 100.00 Deg. 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 .... ?
Alert level G PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C11
3 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 0 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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