checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 2005src0459r
Bond precision: C-C = 0.0078 A Wavelength=0.71073
Cell: a=5.6181(7) b=56.744(11) c=7.8992(8)
alpha=90 beta=102.877(11) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2454.9(6) 2454.9(6)
Space group P 21/n P2(1)/n
Hall group -P 2yn ?
Moiety formula C27 H35 Fe N3 O2 S C27 H35 Fe N3 O2 S
Sum formula C27 H35 Fe N3 O2 S C27 H35 Fe N3 O2 S
Mr 521.50 521.49
Dx,g cm-3 1.411 1.411
Z 4 4
Mu (mm-1) 0.730 0.730
F000 1104.0 1104.0
F000' 1106.20
h,k,lmax 7,73,10 7,73,8
Nref 5622 4750
Tmin,Tmax 0.957,0.978 0.784,0.978
Tmin' 0.775
Correction method= MULTI-SCAN
Data completeness= 0.845 Theta(max)= 27.480
R(reflections)= 0.0730( 2746) wR2(reflections)= 0.1855( 4750)
S = 1.065 Npar= 308

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 27.48 From the CIF: _diffrn_reflns_theta_full 27.48 From the CIF: _reflns_number_total 4750 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5622 Completeness (_total/calc) 84.49% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.85 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.84 PLAT417_ALERT_2_A Short Inter D-H..H-D H1A .. H3A .. 1.57 Ang.
Alert level C PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8 PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1 ... ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C27 H35 Fe N3 O2 S PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by .. 2
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 4750 From the CIF: _diffrn_reflns_limit_ max hkl 7. 73. 8. From the CIF: _diffrn_reflns_limit_ min hkl -7. -73. -8. TEST1: Expected hkl limits for theta max Calculated maximum hkl 7. 73. 10. Calculated minimum hkl -7. -73. -10. PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 6.53 PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n
4 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 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 3 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 2 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 2005src0459r - ellipsoid plot

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