CIF access. Redetermination of biphenylene at 130K. R. Boese, D. Bläser and R. Latz

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1 CIF access Acta Cryst. (1999). C55, IUC [ doi: /s ] Redetermination of biphenylene at 130K R. Boese, D. Bläser and R. Latz Abstract Biphenylene is one of the key compounds in the discussion of bond localization in aromatic systems, usually addressed as Mills-Nixon-Effect (Mills & Nixon, 1930; Maksic et al., 1999). A pronounced bond localization due to the Mills-Nixon-Effect in the direction of one of the Kekule forms is established. Compared to the previous structure determination by Fawcett and Trotter (1966) the significance of bond length alternation in respect to the s.u.'s in the six membered rings has been dramatically increased. Comment Biphenylene is one of the key compounds in the discussion of bond localization in aromatic systems, usually addressed as Mills-Nixon-Effect (Mills & Nixon, 1930; Maksic et al., 1999). A pronounced bond localization due to the Mills-Nixon-Effect in the direction of one of the Kekule forms is established. Compared to the previous structure determination by Fawcett and Trotter (1966) the significance of bond length alternation in respect to the s.u.'s in the six membered rings has been dramatically increased. Scheme of the framework of Biphenylene: /\ c / \ / \ / \ / \ / a -b d \ / -f e \ / \ / \ / \ / \/ \/ Bond length mean values: a b (13) Å, b c (12) Å, c d (10) Å, d e (10) Å, b f (12) Å. Experimental Commercial Product Computing details Data collection: P3-VMS (Siemens, 1987); cell refinement: P3-VMS (Siemens, 1987); data reduction: XDISK (Siemens, 1987); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997). Biphenylene

2 CIF access Crystal data C 12 H 8 V = (5) Å 3 M r = Z = 6 Monoclinic, P2 1 /c Mo Kα a = (13) Å µ = 0.07 mm 1 b = (3) Å T = 130 (2) K c = (5) Å mm β = (19)º Data collection Nicolet R3m/V four-circle diffractometer Absorption correction: none R int = standard reflections 5142 measured reflections every 100 reflections 3468 independent reflections intensity decay: <3% 2854 reflections with I > 2σ(I) Refinement R[F 2 > 2σ(F 2 )] = parameters wr(f 2 ) = All H-atom parameters refined S = 1.03 Δρ max = 0.51 e Å reflections Δρ min = 0.28 e Å 3 Acknowledgements We thank the Fonds der Chemischen Industrie for financial support. References Mills, W. H. & Nixon, I. G. (1930). J. Chem. Soc. pp Maksic, Z. B., et al. (1999). Theoretical and Computational Chemistry, edited by P. Politzer & Z. B. Maksic, Paulings Legacy - Modern Modelling of the Chemical Bond, Vol. 6, edited by Z. B. Maksic & W. J. Orville-Thomas, The Mills-Nixon Effect: Fallacies, Facts and Chemical Relevance Amsterdam: Elsevier. Fawcett, J. K. & Trotter, J. (1966). Acta Cryst. 20, Sheldrick, G. M. (1990). Acta Cryst. A46, Sheldrick, G. M. (1997). SHELXL97. Program for the Refinement of Crystal Structures. University of Göttingen, Germany. Siemens (1987). P3-VMS Diffractometer Program. Version 4.1. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Siemens (1991). XDISK. Data Reduction Program. Version PC. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.

3 Scheme 1 CIF access

4

5 Biphenylene Crystal data C 12 H 8 F 000 = 480 M r = Monoclinic, P2 1 /c a = (13) Å D x = Mg m 3 Mo Kα radiation λ = Å b = (3) Å θ = º c = (5) Å β = (19)º V = (5) Å 3 Z = 6 Cell parameters from 50 reflections µ = 0.07 mm 1 T = 130 (2) K Block, colourless mm Data collection Nicolet R3m/V four-circle diffractometer R int = Radiation source: fine-focus sealed tube θ max = 30º Monochromator: graphite θ min = 2.1º T = 130(2) K Wyckoff scan mode Absorption correction: none h = 8 8 k = l = measured reflections 1 standard reflections 3468 independent reflections every 100 reflections 2854 reflections with I > 2σ(I) intensity decay: <3% Refinement Refinement on F 2 Least-squares matrix: full R[F 2 > 2σ(F 2 )] = Hydrogen site location: difference Fourier map All H-atom parameters refined w = 1/[σ 2 (F o 2 ) + (0.099P) P] where P = (F o 2 + 2F c 2 )/3 wr(f 2 ) = (Δ/σ) max = S = 1.03 Δρ max = 0.51 e Å reflections Δρ min = 0.28 e Å parameters Primary atom site location: structure-invariant direct methods Secondary atom site location: difference Fourier map Extinction correction: SHELXL97, Fc * =kfc[ xfc 2 λ 3 /sin(2θ)] -1/4 Extinction coefficient: (4) sup-1

6 Special details Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wr and goodness of fit S are based on F 2, conventional R-factors R are based on F, with F set to zero for negative F 2. The threshold expression of F 2 > 2sigma(F 2 ) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R factors based on ALL data will be even larger. Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 ) x y z U iso */U eq C (19) (10) (5) (2) C (2) (11) (6) (2) H (3) (17) (9) (4)* C (2) (11) (6) (2) H (3) (16) (8) (4)* C (2) (11) (6) (2) H (3) (18) (8) (4)* C (2) (11) (6) (2) H (3) (16) (8) (4)* C (19) (11) (5) (2) C (19) (10) (5) (2) C (2) (11) (6) (2) H (3) (16) (8) (4)* C (2) (12) (6) (2) H (3) (17) (9) (4)* C (2) (12) (6) (2) H (3) (17) (8) (4)* C (2) (11) (6) (2) H (3) (16) (8) (4)* C (19) (11) (5) (2) C (19) (10) (6) (2) C (2) (11) (6) (2) H (3) (18) (9) (4)* C (2) (12) (6) (2) H (3) (17) (9) (4)* C (2) (12) (6) (3) H (3) (18) (9) (4)* C (2) (11) (6) (2) H (3) (17) (8) (4)* C (19) (10) (5) (2) sup-2

7 Atomic displacement parameters (Å 2 ) U 11 U 22 U 33 U 12 U 13 U 23 C (5) (5) (5) (4) (4) (4) C (5) (5) (5) (4) (4) (4) C (5) (5) (5) (4) (4) (4) C (6) (5) (5) (4) (4) (4) C (5) (5) (5) (4) (4) (4) C (5) (5) (5) (4) (4) (4) C (5) (5) (5) (4) (4) (3) C (5) (5) (5) (4) (4) (4) C (5) (6) (5) (4) (4) (4) C (6) (5) (5) (4) (4) (4) C (5) (5) (5) (4) (4) (4) C (5) (5) (5) (4) (4) (4) C (5) (5) (5) (4) (4) (4) C (5) (5) (5) (4) (4) (4) C (5) (5) (5) (4) (4) (4) C (6) (5) (5) (4) (4) (4) C (5) (5) (5) (4) (4) (4) C (5) (5) (5) (4) (4) (4) Geometric parameters (Å, ) C1 C (16) C9 C (17) C1 C (15) C9 H (18) C1 C6 i (15) C10 C (17) C2 C (16) C10 H (16) C2 H (18) C11 C (16) C3 C (17) C11 H (16) C3 H (16) C12 C (16) C4 C (17) C13 C (16) C4 H (17) C13 C (15) C5 C (15) C14 C (17) C5 H (16) C14 H (18) C6 C1 i (15) C15 C (18) C7 C (15) C15 H (17) C7 C (15) C16 C (17) C7 C (15) C16 H (18) C8 C (16) C17 C (15) C8 H (17) C17 H (17) C2 C1 C (10) C9 C10 C (11) C2 C1 C6 i (11) C9 C10 H (9) C6 C1 C6 i (9) C11 C10 H (9) C1 C2 C (11) C12 C11 C (10) C1 C2 H (11) C12 C11 H (9) C3 C2 H (11) C10 C11 H (9) sup-3

8 C4 C3 C (11) C11 C12 C (10) C4 C3 H (9) C11 C12 C (11) C2 C3 H (9) C7 C12 C (9) C3 C4 C (10) C14 C13 C (10) C3 C4 H (10) C14 C13 C (11) C5 C4 H (10) C18 C13 C (9) C6 C5 C (10) C13 C14 C (11) C6 C5 H (9) C13 C14 H (11) C4 C5 H (9) C15 C14 H (11) C5 C6 C (10) C16 C15 C (11) C5 C6 C1 i (11) C16 C15 H (10) C1 C6 C1 i (9) C14 C15 H (10) C8 C7 C (10) C15 C16 C (11) C8 C7 C (11) C15 C16 H (10) C12 C7 C (9) C17 C16 H (10) C7 C8 C (10) C18 C17 C (11) C7 C8 H (10) C18 C17 H (10) C9 C8 H (10) C16 C17 H (10) C10 C9 C (11) C17 C18 C (10) C10 C9 H (11) C17 C18 C (11) C8 C9 H (11) C13 C18 C (9) Symmetry codes: (i) x+1, y+2, z+1. sup-4

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