checkCIF/PLATON report (basic structural check)

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Datablock: s92
Bond precision: C-C = 0.0064 A Wavelength=0.71073
Cell: a=15.229(3) b=26.120(5) c=9.2683(19)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 3686.8(13) 3686.7(13)
Space group P n a 21 Pna2(1)
Hall group P 2c -2n ?
Moiety formula C19 H40 Cl2 N10 O6 P6, C H Cl3 ?
Sum formula C20 H41 Cl5 N10 O6 P6 C10 H20.50 CL2.50 N5 O3 P3
Mr 880.70 440.35
Dx,g cm-3 1.587 1.587
Z 4 8
Mu (mm-1) 0.705 0.705
F000 1816.0 1816.0
F000' 1821.89
h,k,lmax 19,33,12 19,33,12
Nref 4479[ 8433] 7818
Tmin,Tmax 0.888,0.919 0.742,0.920
Tmin' 0.728
Correction method= MULTI-SCANS
Data completeness= 1.75/0.93 Theta(max)= 27.480
R(reflections)= 0.0432( 6606) wR2(reflections)= 0.1045( 7818)
S = 1.035 Npar= 443

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level A PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.08 Ratio PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C9 PLAT773_ALERT_2_A Suspect C-C Bond in CIF: C8 -- C9 .. 1.79 Ang.
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.93 Ratio PLAT230_ALERT_2_B Hirshfeld Test Diff for C9 -- C10 .. 17.17 su PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C7 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C8' PLAT352_ALERT_3_B Short N-H Bond (0.87A) N5 - H5N ... 0.64 Ang.
Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scans PLAT213_ALERT_2_C Atom C9 has ADP max/min Ratio ............. 3.60 prola PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N6 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 6 PLAT367_ALERT_2_C Long? C(sp?)-C(sp?) Bond C9 - C10 ... 1.62 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H10B .. H8B .. 1.90 Ang. PLAT411_ALERT_2_C Short Inter H...H Contact H8'2 .. H5A .. 2.14 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Cl4 .. O4 .. 3.07 Ang. PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.00 Sigma PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbours of C20 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C H Cl3
Alert level G ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type field, which should be only a single keyword. A literature citation should be included in the _exptl_absorpt_process_details field. REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 7818 Count of symmetry unique reflns 4479 Completeness (_total/calc) 174.55% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3339 Fraction of Friedel pairs measured 0.745 Are heavy atom types Z>Si present yes PLAT301_ALERT_3_G Note Main Residue Disorder .................... 2.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 25 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 42.20 Deg. C8' -C9 -C8 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 34.72 Deg. N1 -P1 -P2 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 34.38 Deg. N1 -P2 -P1 1.555 1.555 1.555
3 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 8 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 13 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 8 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 19/05/2009; check.def file version of 13/05/2009
Datablock s92 - ellipsoid plot

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