HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 11:19:20 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 99src152
Bond precision: C-C = 0.0030 A Wavelength=0.71073
Cell: a=11.352(2) b=12.894(3) c=17.223(3)
alpha=68.61(3) beta=83.13(3) gamma=80.13(3)
Calculated Reported
Volume 2308.1(9) 2308.1(8)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C44 H52 N2 O6, 2(C2 F3 O2), 0.6(O) ?
Sum formula C48 H52 F6 N2 O10.60 C48 H52 F6 N2 O11
Mr 940.52 946.92
Dx,g cm-3 1.353 1.362
Z 2 2
Mu (mm-1) 0.111 0.112
F000 985.6 992.0
F000' 986.25
h,k,lmax 14,16,22 14,16,22
Nref 10584 10538
Tmin,Tmax 0.980,0.989
Tmin' 0.978
Correction method= Not given
Data completeness= Ratio = 1.00 Theta(max)= 27.47
R(reflections)= 0.0595( 7412) wR2(reflections)= 0.1843(10538)
S = 1.246 Npar= 622

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

Alert level A ABSTM02_ALERT_3_A Tmin and Tmax not reported, even though the correction is not set as 'none'. PLAT430_ALERT_2_A Short Inter D...A Contact O11 .. O11 .. 1.91 Ang.
Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O8 .. O11 .. 2.76 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O8 .. O11 .. 2.83 Ang.
Alert level C DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -0.719 Test value = -0.675 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. WEIGH01_ALERT_1_C Extra text has been found in the _refine_ls_weighting_scheme field. This should be in the _refine_ls_weighting_details field. Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000 Weighting scheme identified as calc PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............ -0.72 e/A**3 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT214_ALERT_2_C Atom F3' (Anion/Solvent) ADP max/min Ratio 4.20 prolat PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for F1 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for F2 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C45 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C46 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for F3' PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C47 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.08 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 10.00 Perc. PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... >O11 PLAT353_ALERT_3_C Long N-H Bond (0.87A) N2 - H1 ... 1.02 Ang.
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C48 H52 F6 N2 O11 Atom count from the _atom_site data: C48 H52 F6 N2 O10.6 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C48 H52 F6 N2 O11 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 96.00 96.00 0.00 H 104.00 104.00 0.00 F 12.00 12.00 0.00 N 4.00 4.00 0.00 O 22.00 21.20 0.80
2 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 20 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 9 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 2 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion

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 12/04/2005; check.def file version of 22/03/2005
Datablock 99src152 - ellipsoid plot

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