checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0121 A Wavelength=0.71073
Cell: a=8.5458(4) b=9.3820(5) c=38.281(2)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 3069.2(3) 3069.3(3)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab P 2ac 2ab
Moiety formula C27 H39 N2, F6 P ?
Sum formula C27 H39 F6 N2 P C27 H39 F6 N2 P
Mr 536.57 536.57
Dx,g cm-3 1.161 1.161
Z 4 4
Mu (mm-1) 0.142 0.143
F000 1136.0 1136.0
F000' 1137.07
h,k,lmax 11,12,49 10,11,49
Nref 4003[ 7026] 6241
Tmin,Tmax 0.942,0.989 0.919,0.989
Tmin' 0.918
Correction method= MULTI-SCAN
Data completeness= 1.56/0.89 Theta(max)= 27.470
R(reflections)= 0.0910( 3316) wR2(reflections)= 0.2897( 6241)
S = 1.046 Npar= 327

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 ....... 0.93 PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C19 PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C26 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C18
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.25 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C25 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 12 PLAT234_ALERT_4_B Large Hirshfeld Difference C26 -- C27 .. 0.25 Ang.
Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.290 PLAT084_ALERT_2_C High R2 Value .................................. 0.29 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.85 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C25 -- C26 .. 6.45 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C9 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C24 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C23 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.04 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C13 - C14 ... 1.41 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C15 - C16 ... 1.38 Ang. PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C26 - C27 ... 1.36 Ang. PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C19 - C20 ... 1.21 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of P1
Alert level G 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 27.47 From the CIF: _reflns_number_total 6241 Count of symmetry unique reflns 4003 Completeness (_total/calc) 155.91% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2238 Fraction of Friedel pairs measured 0.559 Are heavy atom types Z>Si present yes PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.18
4 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 17 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 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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