catena-Poly[[[tetra-aqua-samarium(III)]-di-μ-isonicotinato-κO:O'] chloride].

In the structure of the title compound, {[Sm(C(6)H(4)NO(2))(2)(H(2)O)(4)]Cl}(n), the unique Sm(III) atom lies on a crystallographic twofold axis and is eight-coordinated by four O atoms from four isonicotinate ligands and four water mol-ecules in a slightly distorted square-anti-prismatic coodination environment. The Sm(III) atoms are bridged by two carboxyl-ate groups of two isonicotinate ligands, forming an extended chain along the c-axis direction. These chains are cross-linked through hydrogen bonds, forming a three-dimensional framework, with channels which accommodate the chloride anions.

Related literature

For related literature, see: Cai et al. (2003 ▶); Cui et al. (1999 ▶); Kay et al. (1972 ▶); Ma et al. (1996 ▶, 1999 ▶); Mao et al. (1998 ▶); Starynowicz (1991 ▶, 1993 ▶); Zeng et al. (2000 ▶); Zhang et al. (1999 ▶).

Experimental

Crystal data

[Sm(C6H4NO2)2(H2O)4]Cl

M = 502.07

Orthorhombic,

a = 8.9713 (4) Å

b = 19.6698 (9) Å

c = 10.1459 (5) Å

V = 1790.38 (14) Å3

Z = 4

Mo Kα radiation

μ = 3.47 mm−1

T = 293 (2) K

0.50 × 0.20 × 0.20 mm

Data collection

Siemens SMART CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.216, T max = 0.500

5176 measured reflections

1572 independent reflections

1326 reflections with I > 2σ(I)

R int = 0.031

Refinement

R[F 2 > 2σ(F 2)] = 0.026

wR(F 2) = 0.072

S = 0.98

1572 reflections

127 parameters

6 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.79 e Å−3

Δρmin = −0.84 e Å−3

Data collection: SMART (Siemens, 1996 ▶); cell refinement: SAINT (Siemens, 1994 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Siemens, 1995 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536807058230/lh2488sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536807058230/lh2488Isup2.hkl

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

[Sm(C6H4NO2)2(H2O)4]Cl	Dx = 1.863 Mg m−3
Mr = 502.07	Melting point: not measured K
Orthorhombic, Pbcn	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2n 2ab	Cell parameters from 3359 reflections
a = 8.9713 (4) Å	θ = 2.1–25.1º
b = 19.6698 (9) Å	µ = 3.47 mm−1
c = 10.1459 (5) Å	T = 293 (2) K
V = 1790.38 (14) Å3	Block, green
Z = 4	0.50 × 0.20 × 0.20 mm
F000 = 980

Siemens SMART CCD diffractometer	1572 independent reflections
Radiation source: fine-focus sealed tube	1326 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.031
T = 293(2) K	θmax = 25.1º
ω scans	θmin = 2.1º
Absorption correction: multi-scan(SADABS; Sheldrick, 1996)	h = −10→10
Tmin = 0.216, Tmax = 0.500	k = −23→11
5176 measured reflections	l = −10→12

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)] = 0.026	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.072	w = 1/[σ2(Fo2) + (0.0464P)2 + 4.3692P] where P = (Fo2 + 2Fc2)/3
S = 0.98	(Δ/σ)max = 0.001
1572 reflections	Δρmax = 0.79 e Å−3
127 parameters	Δρmin = −0.84 e Å−3
6 restraints	Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0199 (3)

	x	y	z	Uiso*/Ueq
Sm1	0.0000	0.488380 (7)	0.2500	0.02081 (5)
Cl1	0.5000	0.55724 (6)	0.2500	0.0505 (3)
O1W	0.24788 (18)	0.44913 (8)	0.16326 (16)	0.0356 (4)
O1	0.10167 (18)	0.43193 (8)	0.60241 (16)	0.0345 (4)
O2	0.0437 (2)	0.39771 (8)	0.39964 (16)	0.0366 (4)
O2W	−0.19848 (17)	0.54040 (10)	0.11577 (15)	0.0394 (5)
N1	0.1463 (3)	0.17887 (11)	0.6303 (2)	0.0474 (6)
C1	0.1948 (3)	0.22974 (14)	0.7048 (3)	0.0468 (7)
H1A	0.2448	0.2191	0.7824	0.056*
C5	0.0741 (4)	0.19498 (12)	0.5206 (3)	0.0472 (8)
H2A	0.0387	0.1599	0.4676	0.057*
C4	0.0487 (3)	0.26104 (12)	0.4810 (2)	0.0359 (6)
H3A	−0.0040	0.2701	0.4040	0.043*
C2	0.1755 (3)	0.29747 (13)	0.6739 (2)	0.0368 (7)
H4A	0.2106	0.3314	0.7297	0.044*
C3	0.1028 (2)	0.31367 (11)	0.5579 (2)	0.0260 (5)
C6	0.0799 (3)	0.38691 (10)	0.5173 (2)	0.0266 (5)
H2WA	−0.2831 (6)	0.5451 (13)	0.1446 (8)	0.039 (7)*
H1WA	0.2846 (14)	0.4110 (2)	0.159 (2)	0.053 (8)*
H1WB	0.3149 (9)	0.4764 (3)	0.178 (3)	0.077 (11)*
H2WB	−0.2009 (14)	0.5434 (16)	0.0355 (5)	0.066 (9)*

	U11	U22	U33	U12	U13	U23
Sm1	0.02907 (9)	0.01576 (9)	0.01760 (9)	0.000	0.00088 (6)	0.000
Cl1	0.0344 (5)	0.0528 (6)	0.0644 (6)	0.000	0.0134 (4)	0.000
O1W	0.0404 (8)	0.0241 (7)	0.0422 (8)	0.0090 (7)	0.0000 (8)	−0.0053 (7)
O1	0.0422 (8)	0.0235 (7)	0.0379 (8)	0.0010 (7)	0.0021 (8)	−0.0083 (7)
O2	0.0557 (9)	0.0238 (7)	0.0304 (8)	−0.0003 (8)	−0.0067 (8)	0.0085 (7)
O2W	0.0336 (8)	0.0587 (11)	0.0260 (8)	0.0099 (8)	0.0036 (7)	0.0054 (8)
N1	0.0580 (13)	0.0274 (10)	0.0568 (13)	0.0088 (10)	−0.0028 (12)	0.0109 (10)
C1	0.0543 (15)	0.0429 (15)	0.0431 (13)	0.0059 (13)	−0.0134 (14)	0.0158 (12)
C5	0.0631 (18)	0.0236 (11)	0.0550 (15)	−0.0010 (13)	−0.0030 (15)	−0.0041 (12)
C4	0.0522 (13)	0.0260 (11)	0.0297 (12)	−0.0010 (11)	−0.0093 (12)	0.0000 (10)
C2	0.0469 (14)	0.0283 (12)	0.0353 (12)	0.0018 (11)	−0.0082 (11)	−0.0013 (11)
C3	0.0312 (11)	0.0226 (10)	0.0242 (10)	0.0035 (9)	0.0014 (9)	0.0010 (8)
C6	0.0311 (12)	0.0188 (9)	0.0298 (11)	−0.0001 (9)	0.0035 (10)	0.0017 (9)

Sm1—O1i	2.3519 (15)	O2W—H2WA	0.819 (6)
Sm1—O1ii	2.3519 (16)	O2W—H2WB	0.817 (6)
Sm1—O2	2.3747 (16)	N1—C5	1.326 (4)
Sm1—O2iii	2.3747 (16)	N1—C1	1.327 (4)
Sm1—O2Wiii	2.4642 (16)	C1—C2	1.379 (4)
Sm1—O2W	2.4642 (16)	C1—H1A	0.9300
Sm1—O1Wiii	2.5132 (16)	C5—C4	1.379 (3)
Sm1—O1W	2.5132 (16)	C5—H2A	0.9300
O1W—H1WA	0.821 (6)	C4—C3	1.384 (3)
O1W—H1WB	0.820 (7)	C4—H3A	0.9300
O1—C6	1.252 (3)	C2—C3	1.383 (3)
O1—Sm1i	2.3519 (15)	C2—H4A	0.9300
O2—C6	1.255 (3)	C3—C6	1.512 (3)
O1i—Sm1—O1ii	96.41 (8)	Sm1—O1W—H1WA	131.0 (10)
O1i—Sm1—O2	99.06 (6)	Sm1—O1W—H1WB	112.5 (10)
O1ii—Sm1—O2	147.52 (6)	H1WA—O1W—H1WB	108.2 (10)
O1i—Sm1—O2iii	147.52 (6)	C6—O1—Sm1i	148.18 (15)
O1ii—Sm1—O2iii	99.06 (6)	C6—O2—Sm1	141.07 (14)
O2—Sm1—O2iii	82.65 (8)	Sm1—O2W—H2WA	121.3 (9)
O1i—Sm1—O2Wiii	69.61 (6)	Sm1—O2W—H2WB	126.9 (13)
O1ii—Sm1—O2Wiii	78.16 (6)	H2WA—O2W—H2WB	108.9 (10)
O2—Sm1—O2Wiii	80.75 (6)	C5—N1—C1	117.2 (2)
O2iii—Sm1—O2Wiii	141.67 (6)	N1—C1—C2	123.9 (3)
O1i—Sm1—O2W	78.16 (6)	N1—C1—H1A	118.1
O1ii—Sm1—O2W	69.61 (6)	C2—C1—H1A	118.1
O2—Sm1—O2W	141.67 (6)	N1—C5—C4	123.4 (2)
O2iii—Sm1—O2W	80.75 (6)	N1—C5—H2A	118.3
O2Wiii—Sm1—O2W	130.93 (9)	C4—C5—H2A	118.3
O1i—Sm1—O1Wiii	68.82 (5)	C5—C4—C3	118.9 (2)
O1ii—Sm1—O1Wiii	140.43 (5)	C5—C4—H3A	120.6
O2—Sm1—O1Wiii	72.03 (6)	C3—C4—H3A	120.6
O2iii—Sm1—O1Wiii	81.20 (6)	C1—C2—C3	118.4 (2)
O2Wiii—Sm1—O1Wiii	124.99 (5)	C1—C2—H4A	120.8
O2W—Sm1—O1Wiii	71.44 (5)	C3—C2—H4A	120.8
O1i—Sm1—O1W	140.43 (5)	C2—C3—C4	118.2 (2)
O1ii—Sm1—O1W	68.82 (5)	C2—C3—C6	121.0 (2)
O2—Sm1—O1W	81.20 (6)	C4—C3—C6	120.8 (2)
O2iii—Sm1—O1W	72.03 (6)	O1—C6—O2	125.2 (2)
O2Wiii—Sm1—O1W	71.44 (5)	O1—C6—C3	117.68 (19)
O2W—Sm1—O1W	124.99 (5)	O2—C6—C3	117.10 (18)
O1Wiii—Sm1—O1W	144.22 (7)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···N1iv	0.821 (6)	1.895 (7)	2.711 (3)	173 (2)
O1W—H1WB···Cl1	0.820 (7)	2.411 (8)	3.2267 (18)	173 (2)
O2W—H2WA···Cl1v	0.819 (6)	2.233 (6)	3.0465 (16)	172.3 (8)
O2W—H2WB···O1Wvi	0.817 (6)	2.065 (7)	2.873 (2)	169.8 (12)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯N1i	0.821 (6)	1.895 (7)	2.711 (3)	173 (2)
O1W—H1WB⋯Cl1	0.820 (7)	2.411 (8)	3.2267 (18)	173 (2)
O2W—H2WA⋯Cl1ii	0.819 (6)	2.233 (6)	3.0465 (16)	172.3 (8)
O2W—H2WB⋯O1Wiii	0.817 (6)	2.065 (7)	2.873 (2)	169.8 (12)

Symmetry codes: (i) ; (ii) ; (iii) .