catena-Poly[[bis-(3-benzoyl-pyridine-κN)zinc(II)]-di-μ-dicyanamido-κN:N].

The title compound, [Zn(C(2)N(3))(2)(C(12)H(9)NO)(2)](n), is a polymeric zinc(II) complex with the metal ion located on an inversion centre. The Zn(II) ion is six-coordinated by two N atoms of two 3-benzoyl-pyridine ligands and four N atoms from four dicyanamide ligands, forming a slightly distorted octa-hedral configuration. In the crystal structure, neighboring Zn atoms are linked together by double dicyanamide bridges to form a polymeric zinc(II) complex.

Related literature

For related literature, see: Armentano et al. (2006 ▶); Claramunt et al. (2000 ▶); Manson et al. (1998 ▶); Miller (2006 ▶).

Experimental

Crystal data

[Zn(C2N3)2(C12H9NO)2]

M = 563.89

Monoclinic,

a = 6.463 (4) Å

b = 7.490 (4) Å

c = 26.300 (15) Å

β = 98.399 (16)°

V = 1259.5 (13) Å3

Z = 2

Mo Kα radiation

μ = 1.02 mm−1

T = 293 (2) K

0.07 × 0.04 × 0.03 mm

Data collection

Rigaku Scxmini 1K CCD area-detector diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ▶) T min = 0.867, T max = 1.000 (expected range = 0.841–0.970)

12079 measured reflections

2880 independent reflections

2342 reflections with I > 2σ(I)

R int = 0.045

Refinement

R[F 2 > 2σ(F 2)] = 0.050

wR(F 2) = 0.129

S = 1.09

2880 reflections

178 parameters

H-atom parameters constrained

Δρmax = 0.60 e Å−3

Δρmin = −0.56 e Å−3

Data collection: CrystalClear (Rigaku, 2005 ▶); cell refinement: CrystalClear; data reduction: CrystalClear ; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808019880/bq2086sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808019880/bq2086Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Zn(C2N3)2(C12H9NO)2]	F000 = 576
Mr = 563.89	Dx = 1.487 Mg m−3
Monoclinic, P21/c	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2637 reflections
a = 6.463 (4) Å	θ = 3.1–27.5º
b = 7.490 (4) Å	µ = 1.02 mm−1
c = 26.300 (15) Å	T = 293 (2) K
β = 98.399 (16)º	Block, colorless
V = 1259.5 (13) Å3	0.07 × 0.04 × 0.03 mm
Z = 2

Rigaku Scxmini 1K CCD area-detector diffractometer	2880 independent reflections
Radiation source: fine-focus sealed tube	2342 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.045
Detector resolution: 8.192 pixels mm-1	θmax = 27.5º
T = 293(2) K	θmin = 3.1º
thin–slice ω scans	h = −8→8
Absorption correction: Multi-scan(CrystalClear; Rigaku, 2005)	k = −9→9
Tmin = 0.867, Tmax = 1.000	l = −34→33
12079 measured reflections

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.050	H-atom parameters constrained
wR(F2) = 0.129	w = 1/[σ2(Fo2) + (0.0563P)2 + 0.6329P] where P = (Fo2 + 2Fc2)/3
S = 1.09	(Δ/σ)max < 0.001
2880 reflections	Δρmax = 0.60 e Å−3
178 parameters	Δρmin = −0.56 e Å−3
Primary atom site location: structure-invariant direct methods	Extinction correction: none

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 F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

	x	y	z	Uiso*/Ueq
Zn1	0.5000	−0.5000	0.0000	0.03523 (16)
O1	0.1648 (4)	−0.5269 (5)	−0.20379 (11)	0.1080 (15)
N2	0.7192 (4)	−0.2827 (3)	0.01736 (10)	0.0467 (6)
N3	0.7294 (4)	−0.6966 (3)	0.03187 (9)	0.0441 (6)
N4	0.5973 (4)	−0.5346 (3)	−0.07500 (9)	0.0374 (5)
N5	0.8571 (7)	−0.9980 (3)	0.05024 (17)	0.0911 (15)
C1	0.7821 (4)	−0.8411 (4)	0.03808 (11)	0.0405 (6)
C2	0.7750 (4)	−0.1441 (4)	0.03062 (11)	0.0411 (6)
C4	0.7925 (4)	−0.5898 (4)	−0.07850 (11)	0.0442 (7)
H4A	0.8899	−0.5924	−0.0487	0.053*
C5	0.8557 (5)	−0.6427 (4)	−0.12406 (11)	0.0488 (7)
H5C	0.9914	−0.6831	−0.1247	0.059*
C6	0.7130 (5)	−0.6347 (4)	−0.16892 (11)	0.0465 (7)
H6A	0.7504	−0.6728	−0.2000	0.056*
C7	0.5141 (5)	−0.5690 (4)	−0.16669 (11)	0.0435 (6)
C8	0.4633 (4)	−0.5223 (3)	−0.11864 (11)	0.0395 (6)
H8A	0.3290	−0.4805	−0.1169	0.047*
C9	0.3436 (5)	−0.5503 (5)	−0.21175 (12)	0.0568 (8)
C10	0.3845 (5)	−0.5665 (4)	−0.26610 (11)	0.0491 (7)
C11	0.5699 (6)	−0.5147 (4)	−0.28267 (13)	0.0553 (8)
H11A	0.6808	−0.4735	−0.2591	0.066*
C12	0.2197 (6)	−0.6285 (5)	−0.30199 (13)	0.0635 (9)
H12A	0.0948	−0.6634	−0.2913	0.076*
C13	0.2419 (8)	−0.6382 (5)	−0.35361 (14)	0.0783 (13)
H13A	0.1321	−0.6804	−0.3774	0.094*
C14	0.4252 (8)	−0.5857 (6)	−0.36965 (15)	0.0811 (14)
H14A	0.4386	−0.5915	−0.4043	0.097*
C15	0.5896 (8)	−0.5245 (5)	−0.33469 (14)	0.0707 (12)
H15A	0.7137	−0.4898	−0.3458	0.085*

	U11	U22	U33	U12	U13	U23
Zn1	0.0407 (3)	0.0283 (2)	0.0361 (3)	0.00125 (17)	0.00358 (18)	−0.00050 (17)
O1	0.0444 (14)	0.232 (5)	0.0468 (15)	0.0126 (19)	0.0035 (12)	−0.0020 (19)
N2	0.0456 (13)	0.0353 (13)	0.0569 (15)	−0.0031 (10)	0.0002 (11)	−0.0015 (11)
N3	0.0486 (14)	0.0348 (13)	0.0479 (14)	0.0061 (10)	0.0033 (11)	0.0023 (10)
N4	0.0400 (12)	0.0358 (12)	0.0364 (11)	0.0012 (9)	0.0055 (9)	0.0000 (9)
N5	0.097 (3)	0.0326 (15)	0.121 (3)	0.0078 (15)	−0.060 (2)	−0.0090 (15)
C1	0.0391 (14)	0.0354 (15)	0.0438 (15)	0.0003 (11)	−0.0044 (12)	−0.0041 (11)
C2	0.0414 (15)	0.0348 (15)	0.0444 (15)	0.0057 (12)	−0.0024 (12)	0.0006 (12)
C4	0.0394 (14)	0.0520 (18)	0.0407 (15)	0.0017 (13)	0.0047 (12)	0.0034 (13)
C5	0.0421 (15)	0.0588 (19)	0.0459 (16)	0.0102 (14)	0.0078 (13)	0.0037 (14)
C6	0.0481 (16)	0.0505 (17)	0.0432 (15)	0.0007 (13)	0.0142 (13)	−0.0029 (13)
C7	0.0442 (15)	0.0478 (16)	0.0387 (15)	−0.0025 (13)	0.0065 (12)	−0.0015 (12)
C8	0.0390 (14)	0.0392 (15)	0.0402 (14)	0.0013 (11)	0.0052 (11)	0.0001 (11)
C9	0.0495 (18)	0.079 (2)	0.0413 (17)	0.0025 (17)	0.0050 (14)	0.0018 (16)
C10	0.0579 (19)	0.0500 (17)	0.0378 (15)	0.0099 (15)	0.0017 (13)	−0.0014 (13)
C11	0.071 (2)	0.0519 (19)	0.0445 (17)	0.0105 (16)	0.0125 (16)	0.0005 (14)
C12	0.068 (2)	0.066 (2)	0.0512 (19)	0.0146 (18)	−0.0106 (16)	−0.0011 (16)
C13	0.105 (3)	0.072 (3)	0.048 (2)	0.034 (2)	−0.021 (2)	−0.0112 (18)
C14	0.119 (4)	0.081 (3)	0.043 (2)	0.044 (3)	0.011 (2)	0.0005 (19)
C15	0.097 (3)	0.070 (3)	0.049 (2)	0.028 (2)	0.025 (2)	0.0075 (17)

Zn1—N2	2.162 (3)	C6—C7	1.385 (4)
Zn1—N2i	2.162 (3)	C6—H6A	0.9300
Zn1—N3i	2.169 (2)	C7—C8	1.396 (4)
Zn1—N3	2.169 (2)	C7—C9	1.502 (4)
Zn1—N4	2.172 (3)	C8—H8A	0.9300
Zn1—N4i	2.172 (3)	C9—C10	1.496 (4)
O1—C9	1.217 (4)	C10—C11	1.389 (5)
N2—C2	1.137 (4)	C10—C12	1.395 (5)
N3—C1	1.139 (4)	C11—C15	1.395 (5)
N4—C8	1.337 (4)	C11—H11A	0.9300
N4—C4	1.343 (4)	C12—C13	1.388 (5)
N5—C2ii	1.290 (4)	C12—H12A	0.9300
N5—C1	1.293 (4)	C13—C14	1.372 (6)
C2—N5iii	1.290 (4)	C13—H13A	0.9300
C4—C5	1.379 (4)	C14—C15	1.378 (6)
C4—H4A	0.9300	C14—H14A	0.9300
C5—C6	1.389 (4)	C15—H15A	0.9300
C5—H5C	0.9300
N2—Zn1—N2i	180.00 (9)	C7—C6—H6A	120.5
N2—Zn1—N3i	87.73 (11)	C5—C6—H6A	120.5
N2i—Zn1—N3i	92.27 (11)	C6—C7—C8	118.0 (3)
N2—Zn1—N3	92.27 (11)	C6—C7—C9	125.3 (3)
N2i—Zn1—N3	87.73 (11)	C8—C7—C9	116.6 (3)
N3i—Zn1—N3	180.0	N4—C8—C7	123.5 (3)
N2—Zn1—N4	90.79 (9)	N4—C8—H8A	118.3
N2i—Zn1—N4	89.21 (9)	C7—C8—H8A	118.3
N3i—Zn1—N4	90.13 (9)	O1—C9—C10	118.7 (3)
N3—Zn1—N4	89.87 (9)	O1—C9—C7	118.9 (3)
N2—Zn1—N4i	89.21 (9)	C10—C9—C7	122.3 (3)
N2i—Zn1—N4i	90.79 (9)	C11—C10—C12	119.3 (3)
N3i—Zn1—N4i	89.87 (9)	C11—C10—C9	123.9 (3)
N3—Zn1—N4i	90.13 (9)	C12—C10—C9	116.7 (3)
N4—Zn1—N4i	180.00 (4)	C10—C11—C15	120.0 (4)
C2—N2—Zn1	157.0 (2)	C10—C11—H11A	120.0
C1—N3—Zn1	150.9 (2)	C15—C11—H11A	120.0
C8—N4—C4	117.4 (2)	C13—C12—C10	120.1 (4)
C8—N4—Zn1	122.30 (19)	C13—C12—H12A	120.0
C4—N4—Zn1	119.90 (18)	C10—C12—H12A	120.0
C2ii—N5—C1	123.7 (3)	C14—C13—C12	120.2 (4)
N3—C1—N5	172.8 (3)	C14—C13—H13A	119.9
N2—C2—N5iii	172.0 (3)	C12—C13—H13A	119.9
N4—C4—C5	123.2 (3)	C13—C14—C15	120.4 (4)
N4—C4—H4A	118.4	C13—C14—H14A	119.8
C5—C4—H4A	118.4	C15—C14—H14A	119.8
C4—C5—C6	118.8 (3)	C14—C15—C11	120.0 (4)
C4—C5—H5C	120.6	C14—C15—H15A	120.0
C6—C5—H5C	120.6	C11—C15—H15A	120.0
C7—C6—C5	119.0 (3)
N3i—Zn1—N2—C2	40.5 (6)	C4—N4—C8—C7	2.1 (4)
N3—Zn1—N2—C2	−139.5 (6)	Zn1—N4—C8—C7	−170.4 (2)
N4—Zn1—N2—C2	130.6 (6)	C6—C7—C8—N4	1.3 (4)
N4i—Zn1—N2—C2	−49.4 (6)	C9—C7—C8—N4	178.9 (3)
N2—Zn1—N3—C1	−168.8 (5)	C6—C7—C9—O1	164.8 (4)
N2i—Zn1—N3—C1	11.2 (5)	C8—C7—C9—O1	−12.6 (5)
N4—Zn1—N3—C1	−78.0 (5)	C6—C7—C9—C10	−12.8 (5)
N4i—Zn1—N3—C1	102.0 (5)	C8—C7—C9—C10	169.8 (3)
N2i—Zn1—N4—C8	58.2 (2)	O1—C9—C10—C11	150.0 (4)
N3i—Zn1—N4—C8	−34.0 (2)	C7—C9—C10—C11	−32.4 (5)
N3—Zn1—N4—C8	146.0 (2)	O1—C9—C10—C12	−26.4 (5)
N2—Zn1—N4—C4	65.9 (2)	C7—C9—C10—C12	151.2 (3)
N2i—Zn1—N4—C4	−114.1 (2)	C12—C10—C11—C15	0.2 (5)
N3i—Zn1—N4—C4	153.6 (2)	C9—C10—C11—C15	−176.1 (3)
N3—Zn1—N4—C4	−26.4 (2)	C11—C10—C12—C13	0.1 (5)
C8—N4—C4—C5	−3.7 (4)	C9—C10—C12—C13	176.6 (3)
Zn1—N4—C4—C5	169.0 (2)	C10—C12—C13—C14	−0.5 (6)
N4—C4—C5—C6	1.7 (5)	C12—C13—C14—C15	0.6 (6)
C4—C5—C6—C7	1.8 (5)	C13—C14—C15—C11	−0.4 (6)
C5—C6—C7—C8	−3.2 (5)	C10—C11—C15—C14	0.0 (5)
C5—C6—C7—C9	179.4 (3)

Zn1—N2	2.162 (3)
Zn1—N3	2.169 (2)
Zn1—N4	2.172 (3)

N2—Zn1—N3	92.27 (11)
N2—Zn1—N4	90.79 (9)
N3—Zn1—N4	89.87 (9)