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 = 0.0031 A Wavelength=0.71073
Cell: a=13.189(3) b=9.300(2) c=16.258(3)
alpha=90 beta=102.79(3) gamma=90
Temperature: 150 K
Calculated Reported
Volume 1944.7(7) 1944.7(7)
Space group P 21/n P2(1)/n
Hall group -P 2yn ?
Moiety formula C23 H26 N2 O3 ?
Sum formula C23 H26 N2 O3 C23 H26 N2 O3
Mr 378.46 378.46
Dx,g cm-3 1.293 1.293
Z 4 4
Mu (mm-1) 0.086 0.086
F000 808.0 808.0
F000' 808.35
h,k,lmax 15,11,19 15,11,19
Nref 3530 3313
Tmin,Tmax 0.983,0.996 0.983,0.996
Tmin' 0.983
Correction method= ?
Data completeness= 0.939 Theta(max)= 25.250
R(reflections)= 0.0491( 2165) wR2(reflections)= 0.1324( 3313)
S = 0.961 Npar= 357

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 ....... 0.88 PLAT771_ALERT_2_A Suspect N-H Bond in CIF: N1 -- H2O .. 1.74 Ang. PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ?
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 25.25 From the CIF: _diffrn_reflns_theta_full 25.25 From the CIF: _reflns_number_total 3313 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3530 Completeness (_total/calc) 93.85% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.94 PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.28 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.00 Ratio PLAT355_ALERT_3_C Long O-H Bond (0.82A) O2 - H2O ... 1.02 Ang. 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. # 1 C23 H26 N2 O3
Alert level G PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n PLAT793_ALERT_4_G The Model has Chirality at C11 (Verify) .... S
3 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 4 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 6 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 s92 - ellipsoid plot

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