Poly[[(μ(2)-di-3-pyridyl-methanone-κN:N')(μ(2)-hexa-fluoro-silicato-κF:F')copper(II)] dihydrate].

In the title complex, {[Cu(SiF(6))(C(11)H(8)N(2)O)(2)]·2H(2)O}(n), the Cu(II) atom adopts an N(4)F(2)-octa-hedral coordination geometry with four pyridine N atoms in the equatorial sites and two F atoms in the axial sites. The di-3-pyridyl-methanone and hexa-fluoro-silicate ligands act as bidentate ligands, linking symmetry-related Cu(II) atoms. Water mol-ecules form O-H⋯O and O-H⋯F hydrogen bonds with the di-3-pyridyl-methanone and hexa-fluoro-silicate ligands. The Cu(2+) and SiF(6) (2-) ions are each located on a twofold axis.

Related literature

For background to the coordination chemistry of pyridyl-based derivatives, see: Manriquez et al. (1991 ▶); Wang et al. (2009 ▶). For dipyridyl­methanone, see: Boudalis et al. (2003 ▶). For transition metal complexes of di-3-pyridyl­methanone, see: Chen et al. (2005 ▶, 2009 ▶); Chen & Mak (2005 ▶).

Experimental

Crystal data

[Cu(SiF6)(C11H8N2O)2]·2H2O

M = 610.05

Monoclinic,

a = 22.276 (3) Å

b = 8.0625 (11) Å

c = 15.773 (2) Å

β = 123.757 (2)°

V = 2355.2 (5) Å3

Z = 4

Mo Kα radiation

μ = 1.07 mm−1

T = 296 K

0.40 × 0.32 × 0.30 mm

Data collection

Bruker SMART APEXII CCD area-detector’ diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2007 ▶) T min = 0.742, T max = 1.000

6195 measured reflections

2082 independent reflections

1822 reflections with I > 2σ(I)

R int = 0.031

Refinement

R[F 2 > 2σ(F 2)] = 0.034

wR(F 2) = 0.094

S = 1.02

2082 reflections

174 parameters

H-atom parameters constrained

Δρmax = 0.54 e Å−3

Δρmin = −0.31 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: APEX2 and SAINT (Bruker, 2007 ▶); data reduction: SAINT; 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 and PLATON (Spek, 2009 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812002267/aa2040sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812002267/aa2040Isup2.hkl

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

[Cu(SiF6)(C11H8N2O)2]·2H2O	F(000) = 1236
Mr = 610.05	Dx = 1.720 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 245 reflections
a = 22.276 (3) Å	θ = 2.2–26.1°
b = 8.0625 (11) Å	µ = 1.07 mm−1
c = 15.773 (2) Å	T = 296 K
β = 123.757 (2)°	Block, blue
V = 2355.2 (5) Å3	0.40 × 0.32 × 0.30 mm
Z = 4

Bruker SMART APEXII CCD area-detector' diffractometer	2082 independent reflections
Radiation source: fine-focus sealed tube	1822 reflections with I > 2σ(I)
graphite	Rint = 0.031
ω scans	θmax = 25.0°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Bruker, 2007)	h = −22→26
Tmin = 0.742, Tmax = 1.000	k = −8→9
6195 measured reflections	l = −18→16

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.094	H-atom parameters constrained
S = 1.02	w = 1/[σ2(Fo2) + (0.0499P)2 + 3.641P] P = (Fo2 + 2Fc2)/3
2082 reflections	(Δ/σ)max < 0.001
174 parameters	Δρmax = 0.54 e Å−3
0 restraints	Δρmin = −0.31 e Å−3

Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'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 > 2sigma(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
Cu1	0.5000	0.74249 (4)	0.2500	0.02213 (16)
F1	0.41305 (11)	0.2547 (2)	0.15265 (16)	0.0656 (6)
F2	0.5000	0.4646 (2)	0.2500	0.0430 (6)
F3	0.52519 (13)	0.25362 (17)	0.16853 (16)	0.0567 (6)
F4	0.5000	0.0403 (2)	0.2500	0.0423 (5)
O1	0.71275 (11)	0.6013 (2)	0.74098 (13)	0.0495 (5)
N1	0.55932 (11)	0.2545 (2)	0.68811 (15)	0.0247 (4)
N2	0.59150 (11)	0.7466 (2)	0.39361 (16)	0.0255 (4)
C1	0.55661 (14)	0.1248 (3)	0.63175 (18)	0.0317 (5)
H1	0.5344	0.0272	0.6319	0.038*
C2	0.58540 (15)	0.1321 (3)	0.5744 (2)	0.0379 (6)
H2	0.5820	0.0409	0.5359	0.045*
C3	0.61944 (15)	0.2748 (3)	0.5736 (2)	0.0357 (6)
H3	0.6373	0.2834	0.5326	0.043*
C4	0.62620 (12)	0.4052 (3)	0.63604 (16)	0.0267 (5)
C5	0.59552 (12)	0.3905 (3)	0.69197 (17)	0.0260 (5)
H5	0.6002	0.4781	0.7336	0.031*
C7	0.66029 (13)	0.6594 (3)	0.56799 (17)	0.0271 (5)
C8	0.70977 (14)	0.7864 (3)	0.59181 (19)	0.0337 (6)
H8	0.7493	0.8005	0.6585	0.040*
C9	0.69953 (14)	0.8907 (3)	0.51563 (19)	0.0369 (6)
H9	0.7322	0.9753	0.5299	0.044*
C10	0.63992 (13)	0.8673 (3)	0.41792 (18)	0.0309 (5)
H10	0.6330	0.9382	0.3667	0.037*
C11	0.60197 (13)	0.6426 (3)	0.46786 (17)	0.0270 (5)
H11	0.5691	0.5573	0.4513	0.032*
C6	0.66989 (13)	0.5574 (3)	0.65383 (17)	0.0310 (5)
Si1	0.5000	0.25199 (9)	0.2500	0.0252 (2)
O1W	0.2808 (2)	0.1657 (6)	0.1183 (4)	0.168 (2)
H1A	0.2777	0.2089	0.1676	0.252*
H1B	0.3244	0.1856	0.1308	0.252*

	U11	U22	U33	U12	U13	U23
Cu1	0.0264 (2)	0.0224 (2)	0.0210 (2)	0.000	0.01529 (19)	0.000
F1	0.0410 (11)	0.0637 (13)	0.0584 (13)	−0.0046 (8)	0.0067 (10)	0.0081 (8)
F2	0.0645 (15)	0.0182 (9)	0.0684 (15)	0.000	0.0506 (13)	0.000
F3	0.1013 (17)	0.0365 (9)	0.0722 (13)	−0.0090 (8)	0.0731 (13)	−0.0082 (7)
F4	0.0658 (15)	0.0203 (9)	0.0571 (14)	0.000	0.0442 (13)	0.000
O1	0.0502 (12)	0.0604 (13)	0.0247 (10)	−0.0200 (10)	0.0126 (9)	−0.0002 (8)
N1	0.0289 (11)	0.0259 (10)	0.0233 (10)	0.0010 (7)	0.0171 (9)	0.0014 (7)
N2	0.0282 (11)	0.0240 (10)	0.0259 (10)	−0.0003 (7)	0.0160 (9)	0.0008 (7)
C1	0.0396 (14)	0.0261 (12)	0.0355 (13)	−0.0020 (10)	0.0247 (11)	−0.0023 (10)
C2	0.0507 (16)	0.0341 (13)	0.0412 (14)	−0.0035 (11)	0.0332 (13)	−0.0097 (11)
C3	0.0418 (15)	0.0406 (14)	0.0334 (14)	−0.0016 (11)	0.0264 (12)	−0.0009 (11)
C4	0.0251 (12)	0.0301 (12)	0.0221 (11)	0.0032 (9)	0.0114 (10)	0.0056 (9)
C5	0.0276 (12)	0.0264 (11)	0.0235 (11)	0.0023 (9)	0.0139 (10)	0.0010 (9)
C7	0.0287 (12)	0.0284 (11)	0.0267 (11)	−0.0012 (9)	0.0170 (10)	0.0005 (9)
C8	0.0305 (13)	0.0378 (13)	0.0284 (13)	−0.0090 (11)	0.0136 (11)	−0.0047 (10)
C9	0.0386 (14)	0.0338 (13)	0.0400 (14)	−0.0112 (11)	0.0229 (12)	−0.0023 (11)
C10	0.0372 (13)	0.0271 (11)	0.0339 (12)	−0.0031 (10)	0.0232 (11)	0.0017 (10)
C11	0.0296 (12)	0.0256 (11)	0.0278 (12)	−0.0027 (9)	0.0172 (10)	0.0010 (9)
C6	0.0284 (12)	0.0372 (13)	0.0267 (12)	−0.0014 (10)	0.0149 (11)	0.0021 (10)
Si1	0.0328 (5)	0.0179 (5)	0.0280 (5)	0.000	0.0188 (4)	0.000
O1W	0.105 (3)	0.176 (4)	0.257 (5)	−0.047 (3)	0.121 (4)	−0.145 (4)

Cu1—N1i	2.033 (2)	C2—H2	0.9300
Cu1—N1ii	2.033 (2)	C3—C4	1.390 (3)
Cu1—N2	2.038 (2)	C3—H3	0.9300
Cu1—N2iii	2.038 (2)	C4—C5	1.389 (3)
Cu1—F2	2.241 (2)	C4—C6	1.493 (3)
Cu1—F4iv	2.401 (2)	C5—H5	0.9300
F1—Si1	1.6747 (19)	C7—C11	1.386 (3)
F2—Si1	1.714 (2)	C7—C8	1.394 (3)
F3—Si1	1.6636 (17)	C7—C6	1.494 (3)
F4—Si1	1.707 (2)	C8—C9	1.378 (4)
F4—Cu1v	2.401 (2)	C8—H8	0.9300
O1—C6	1.212 (3)	C9—C10	1.378 (4)
N1—C5	1.342 (3)	C9—H9	0.9300
N1—C1	1.352 (3)	C10—H10	0.9300
N1—Cu1ii	2.033 (2)	C11—H11	0.9300
N2—C10	1.341 (3)	Si1—F3iii	1.6636 (17)
N2—C11	1.351 (3)	Si1—F1iii	1.6747 (19)
C1—C2	1.371 (4)	O1W—H1A	0.8900
C1—H1	0.9300	O1W—H1B	0.8901
C2—C3	1.382 (4)
N1i—Cu1—N1ii	178.65 (9)	N1—C5—H5	118.8
N1i—Cu1—N2	91.03 (8)	C4—C5—H5	118.8
N1ii—Cu1—N2	88.95 (8)	C11—C7—C8	118.6 (2)
N1i—Cu1—N2iii	88.95 (8)	C11—C7—C6	123.4 (2)
N1ii—Cu1—N2iii	91.03 (8)	C8—C7—C6	117.8 (2)
N2—Cu1—N2iii	178.15 (9)	C9—C8—C7	119.4 (2)
N1i—Cu1—F2	90.68 (5)	C9—C8—H8	120.3
N1ii—Cu1—F2	90.68 (5)	C7—C8—H8	120.3
N2—Cu1—F2	90.93 (5)	C8—C9—C10	118.8 (2)
N2iii—Cu1—F2	90.93 (5)	C8—C9—H9	120.6
N1i—Cu1—F4iv	89.32 (5)	C10—C9—H9	120.6
N1ii—Cu1—F4iv	89.32 (5)	N2—C10—C9	122.8 (2)
N2—Cu1—F4iv	89.07 (5)	N2—C10—H10	118.6
N2iii—Cu1—F4iv	89.07 (5)	C9—C10—H10	118.6
F2—Cu1—F4iv	180.0	N2—C11—C7	121.9 (2)
Si1—F2—Cu1	180.000 (1)	N2—C11—H11	119.1
Si1—F4—Cu1v	180.000 (1)	C7—C11—H11	119.1
C5—N1—C1	117.9 (2)	O1—C6—C4	118.3 (2)
C5—N1—Cu1ii	120.21 (15)	O1—C6—C7	119.5 (2)
C1—N1—Cu1ii	121.42 (16)	C4—C6—C7	122.1 (2)
C10—N2—C11	118.6 (2)	F3—Si1—F3iii	179.09 (11)
C10—N2—Cu1	118.57 (16)	F3—Si1—F1iii	89.62 (12)
C11—N2—Cu1	122.52 (15)	F3iii—Si1—F1iii	90.36 (12)
N1—C1—C2	122.3 (2)	F3—Si1—F1	90.36 (12)
N1—C1—H1	118.8	F3iii—Si1—F1	89.62 (12)
C2—C1—H1	118.8	F1iii—Si1—F1	178.52 (13)
C1—C2—C3	120.2 (2)	F3—Si1—F4	90.45 (5)
C1—C2—H2	119.9	F3iii—Si1—F4	90.45 (5)
C3—C2—H2	119.9	F1iii—Si1—F4	90.74 (6)
C2—C3—C4	117.8 (2)	F1—Si1—F4	90.74 (6)
C2—C3—H3	121.1	F3—Si1—F2	89.55 (5)
C4—C3—H3	121.1	F3iii—Si1—F2	89.55 (5)
C5—C4—C3	119.2 (2)	F1iii—Si1—F2	89.26 (6)
C5—C4—C6	116.8 (2)	F1—Si1—F2	89.26 (6)
C3—C4—C6	123.9 (2)	F4—Si1—F2	180.0
N1—C5—C4	122.4 (2)	H1A—O1W—H1B	109.8
N1i—Cu1—N2—C10	54.16 (18)	C11—C7—C8—C9	−0.2 (4)
N1ii—Cu1—N2—C10	−124.49 (18)	C6—C7—C8—C9	−175.2 (2)
F2—Cu1—N2—C10	144.85 (17)	C7—C8—C9—C10	0.7 (4)
F4iv—Cu1—N2—C10	−35.15 (17)	C11—N2—C10—C9	−0.6 (4)
N1i—Cu1—N2—C11	−132.42 (18)	Cu1—N2—C10—C9	173.0 (2)
N1ii—Cu1—N2—C11	48.93 (18)	C8—C9—C10—N2	−0.3 (4)
F2—Cu1—N2—C11	−41.73 (17)	C10—N2—C11—C7	1.2 (3)
F4iv—Cu1—N2—C11	138.27 (17)	Cu1—N2—C11—C7	−172.22 (17)
C5—N1—C1—C2	−4.1 (4)	C8—C7—C11—N2	−0.8 (4)
Cu1ii—N1—C1—C2	167.9 (2)	C6—C7—C11—N2	173.9 (2)
N1—C1—C2—C3	0.8 (4)	C5—C4—C6—O1	45.3 (3)
C1—C2—C3—C4	3.0 (4)	C3—C4—C6—O1	−129.8 (3)
C2—C3—C4—C5	−3.4 (4)	C5—C4—C6—C7	−132.4 (2)
C2—C3—C4—C6	171.6 (2)	C3—C4—C6—C7	52.6 (3)
C1—N1—C5—C4	3.7 (3)	C11—C7—C6—O1	−164.2 (2)
Cu1ii—N1—C5—C4	−168.43 (17)	C8—C7—C6—O1	10.6 (4)
C3—C4—C5—N1	0.0 (3)	C11—C7—C6—C4	13.4 (4)
C6—C4—C5—N1	−175.3 (2)	C8—C7—C6—C4	−171.8 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1B···F1	0.89	1.89	2.777 (6)	173
O1W—H1A···O1ii	0.89	2.03	2.850 (3)	153

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1B⋯F1	0.89	1.89	2.777 (6)	173
O1W—H1A⋯O1i	0.89	2.03	2.850 (3)	153

Symmetry code: (i) .