catena-Poly[[bis-(nitrato-κO)cadmium]bis-[μ-1,3-bis-[(1H-1,2,4-triazol-1-yl)meth-yl]benzene-κ(2)N(4):N(4')]].

In the title compound, [Cd(NO(3))(2)(C(12)H(12)N(6))(2)](n), the Cd(II) cation is located on an inversion center and is six-coordinated by four N atoms from four 1,3-bis-[(1H-1,2,4-triazol-1-yl)meth-yl]benzene (L) ligands and two O atoms from two nitrate anions in a slightly distorted octa-hedral geometry. The ligands link different Cd(II) ions into a ribbon-like structure along [001]. Two O atoms of the nitrate anion are disordered over two sets of sites with site occupancies of 0.575 (8) and 0.425 (8).

Related literature

For related structures, see: Meng et al. (2004 ▶). For the synthesis of the ligand, see: Du et al. (2008 ▶).

Experimental

Crystal data

[Cd(NO3)2(C12H12N6)2]

M = 716.97

Triclinic,

a = 8.0412 (16) Å

b = 8.7303 (17) Å

c = 11.598 (2) Å

α = 105.12 (3)°

β = 90.20 (3)°

γ = 109.71 (3)°

V = 736.2 (2) Å3

Z = 1

Mo Kα radiation

μ = 0.81 mm−1

T = 293 K

0.41 × 0.28 × 0.15 mm

Data collection

Rigaku R-AXIS RAPID diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.734, T max = 0.886

7285 measured reflections

3346 independent reflections

3216 reflections with I > 2σ(I)

R int = 0.020

Refinement

R[F 2 > 2σ(F 2)] = 0.030

wR(F 2) = 0.080

S = 1.03

3346 reflections

224 parameters

3 restraints

H-atom parameters constrained

Δρmax = 0.77 e Å−3

Δρmin = −0.68 e Å−3

Data collection: RAPID-AUTO (Rigaku, 1998 ▶); cell refinement: RAPID-AUTO; data reduction: CrystalClear (Rigaku/MSC, 2002 ▶); 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: SHELXL97.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812023288/vn2040sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812023288/vn2040Isup2.hkl

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

[Cd(NO3)2(C12H12N6)2]	Z = 1
Mr = 716.97	F(000) = 362
Triclinic, P1	Dx = 1.617 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.0412 (16) Å	Cell parameters from 7192 reflections
b = 8.7303 (17) Å	θ = 3.0–27.5°
c = 11.598 (2) Å	µ = 0.81 mm−1
α = 105.12 (3)°	T = 293 K
β = 90.20 (3)°	Block, colourless
γ = 109.71 (3)°	0.41 × 0.28 × 0.15 mm
V = 736.2 (2) Å3

Rigaku R-AXIS RAPID diffractometer	3346 independent reflections
Radiation source: fine-focus sealed tube	3216 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.020
ω scan	θmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −10→10
Tmin = 0.734, Tmax = 0.886	k = −11→10
7285 measured reflections	l = −15→15

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)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.080	H-atom parameters constrained
S = 1.03	w = 1/[σ2(Fo2) + (0.0539P)2 + 0.1306P] where P = (Fo2 + 2Fc2)/3
3346 reflections	(Δ/σ)max < 0.001
224 parameters	Δρmax = 0.77 e Å−3
3 restraints	Δρmin = −0.68 e Å−3

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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	Occ. (<1)
C1	0.5033 (3)	0.3521 (3)	0.2034 (2)	0.0506 (5)
H1	0.4228	0.4026	0.1901	0.061*
C2	0.6741 (3)	0.2753 (3)	0.29299 (19)	0.0456 (5)
H2	0.7392	0.2575	0.3515	0.055*
C3	0.7674 (4)	0.1037 (3)	0.1121 (2)	0.0503 (5)
H3A	0.6804	−0.0067	0.0726	0.060*
H3B	0.8445	0.0892	0.1697	0.060*
C4	0.8758 (3)	0.1744 (3)	0.0203 (2)	0.0493 (5)
C5	1.0410 (4)	0.3011 (5)	0.0530 (3)	0.0798 (10)
H5	1.0883	0.3424	0.1329	0.096*
C6	1.1364 (5)	0.3666 (6)	−0.0340 (4)	0.0995 (13)
H6	1.2456	0.4541	−0.0117	0.119*
C7	1.0688 (4)	0.3017 (5)	−0.1530 (3)	0.0782 (9)
H7	1.1344	0.3438	−0.2109	0.094*
C8	0.9050 (4)	0.1752 (3)	−0.1870 (2)	0.0524 (5)
C9	0.8091 (3)	0.1123 (3)	−0.0998 (2)	0.0461 (5)
H9	0.6983	0.0272	−0.1223	0.055*
C10	0.8280 (4)	0.1018 (4)	−0.3175 (2)	0.0618 (7)
H10A	0.9232	0.1280	−0.3682	0.074*
H10B	0.7764	−0.0205	−0.3350	0.074*
C11	0.7118 (3)	0.2961 (3)	−0.3915 (2)	0.0474 (5)
H11	0.8197	0.3670	−0.4069	0.057*
C12	0.4422 (4)	0.1801 (4)	−0.3748 (3)	0.0628 (6)
H12	0.3203	0.1568	−0.3780	0.075*
Cd1	0.5000	0.5000	0.5000	0.04272 (9)
N1	0.5669 (3)	0.3636 (3)	0.31476 (17)	0.0487 (4)
N2	0.5646 (3)	0.2640 (3)	0.11613 (18)	0.0532 (5)
N3	0.6753 (2)	0.2162 (2)	0.17601 (16)	0.0421 (4)
N4	0.5558 (3)	0.3100 (2)	−0.41081 (17)	0.0476 (4)
N5	0.5189 (4)	0.0906 (3)	−0.3351 (3)	0.0695 (6)
N6	0.6919 (3)	0.1667 (2)	−0.34697 (17)	0.0494 (4)
N7	0.9115 (2)	0.7301 (3)	0.5706 (2)	0.0529 (5)
O1	0.8078 (6)	0.6800 (8)	0.4850 (4)	0.093 (2)	0.575 (8)
O2	0.8601 (8)	0.6969 (6)	0.6706 (4)	0.0892 (18)	0.575 (8)
O1'	0.9178 (14)	0.5978 (8)	0.4970 (11)	0.166 (7)	0.425 (8)
O2'	0.7681 (6)	0.6944 (7)	0.6029 (8)	0.087 (3)	0.425 (8)
O3	1.0506 (2)	0.8468 (2)	0.58725 (18)	0.0585 (4)

	U11	U22	U33	U12	U13	U23
C1	0.0476 (12)	0.0654 (14)	0.0474 (11)	0.0266 (10)	0.0043 (9)	0.0209 (10)
C2	0.0513 (12)	0.0516 (11)	0.0396 (10)	0.0235 (9)	0.0035 (8)	0.0147 (9)
C3	0.0635 (14)	0.0542 (12)	0.0446 (11)	0.0304 (11)	0.0151 (10)	0.0196 (10)
C4	0.0494 (12)	0.0616 (13)	0.0489 (11)	0.0288 (10)	0.0145 (9)	0.0226 (10)
C5	0.0503 (15)	0.115 (3)	0.0644 (16)	0.0128 (16)	0.0023 (12)	0.0295 (17)
C6	0.0533 (18)	0.134 (3)	0.095 (3)	−0.0005 (19)	0.0142 (17)	0.049 (2)
C7	0.0623 (18)	0.110 (2)	0.079 (2)	0.0308 (17)	0.0312 (15)	0.0531 (19)
C8	0.0636 (14)	0.0671 (14)	0.0520 (12)	0.0444 (12)	0.0224 (10)	0.0301 (11)
C9	0.0516 (12)	0.0500 (11)	0.0467 (11)	0.0259 (9)	0.0130 (9)	0.0194 (9)
C10	0.093 (2)	0.0764 (16)	0.0493 (12)	0.0617 (16)	0.0242 (13)	0.0296 (12)
C11	0.0579 (13)	0.0468 (11)	0.0476 (11)	0.0249 (9)	0.0122 (9)	0.0212 (9)
C12	0.0568 (15)	0.0597 (14)	0.0770 (17)	0.0169 (11)	0.0113 (13)	0.0320 (13)
Cd1	0.05123 (15)	0.04842 (14)	0.03877 (13)	0.02770 (10)	0.00625 (8)	0.01561 (9)
N1	0.0545 (11)	0.0579 (11)	0.0424 (9)	0.0288 (9)	0.0050 (8)	0.0164 (8)
N2	0.0510 (11)	0.0723 (13)	0.0429 (9)	0.0262 (9)	0.0031 (8)	0.0209 (9)
N3	0.0433 (9)	0.0485 (9)	0.0392 (8)	0.0179 (7)	0.0077 (7)	0.0173 (7)
N4	0.0564 (11)	0.0451 (9)	0.0490 (10)	0.0229 (8)	0.0085 (8)	0.0191 (8)
N5	0.0727 (15)	0.0610 (13)	0.0887 (17)	0.0231 (11)	0.0196 (13)	0.0442 (13)
N6	0.0685 (13)	0.0499 (10)	0.0450 (9)	0.0330 (9)	0.0155 (9)	0.0219 (8)
N7	0.0389 (10)	0.0562 (11)	0.0699 (13)	0.0168 (8)	0.0083 (9)	0.0280 (10)
O1	0.057 (2)	0.124 (4)	0.078 (3)	0.010 (2)	−0.025 (2)	0.024 (3)
O2	0.077 (3)	0.105 (3)	0.076 (3)	0.004 (3)	0.016 (2)	0.047 (2)
O1'	0.127 (9)	0.108 (6)	0.159 (8)	−0.046 (6)	0.067 (7)	−0.023 (6)
O2'	0.043 (3)	0.076 (3)	0.115 (6)	0.009 (2)	0.028 (3)	−0.003 (3)
O3	0.0391 (8)	0.0582 (9)	0.0754 (12)	0.0123 (7)	0.0042 (8)	0.0201 (9)

C1—N2	1.309 (3)	C10—H10B	0.9700
C1—N1	1.353 (3)	C11—N6	1.323 (3)
C1—H1	0.9300	C11—N4	1.324 (3)
C2—N3	1.321 (3)	C11—H11	0.9300
C2—N1	1.323 (3)	C12—N5	1.309 (4)
C2—H2	0.9300	C12—N4	1.358 (3)
C3—N3	1.475 (3)	C12—H12	0.9300
C3—C4	1.504 (3)	Cd1—O2'i	2.326 (6)
C3—H3A	0.9700	Cd1—O2'	2.326 (6)
C3—H3B	0.9700	Cd1—N1	2.330 (2)
C4—C5	1.385 (4)	Cd1—N4ii	2.3278 (19)
C4—C9	1.388 (3)	Cd1—N4iii	2.3278 (19)
C5—C6	1.394 (5)	Cd1—N1i	2.330 (2)
C5—H5	0.9300	Cd1—O1	2.479 (5)
C6—C7	1.378 (5)	Cd1—O1i	2.479 (5)
C6—H6	0.9300	N2—N3	1.359 (3)
C7—C8	1.378 (5)	N4—Cd1iv	2.3278 (19)
C7—H7	0.9300	N5—N6	1.349 (3)
C8—C9	1.388 (3)	N7—O2'	1.179 (4)
C8—C10	1.518 (4)	N7—O1	1.180 (3)
C9—H9	0.9300	N7—O3	1.206 (3)
C10—N6	1.468 (3)	N7—O1'	1.260 (5)
C10—H10A	0.9700	N7—O2	1.304 (5)
N2—C1—N1	114.4 (2)	O2'i—Cd1—N1	73.58 (14)
N2—C1—H1	122.8	O2'—Cd1—N1	106.42 (14)
N1—C1—H1	122.8	N4ii—Cd1—N1	88.62 (7)
N3—C2—N1	110.0 (2)	N4iii—Cd1—N1	91.38 (7)
N3—C2—H2	125.0	O2'i—Cd1—N1i	106.42 (14)
N1—C2—H2	125.0	O2'—Cd1—N1i	73.58 (14)
N3—C3—C4	111.58 (19)	N4ii—Cd1—N1i	91.38 (7)
N3—C3—H3A	109.3	N4iii—Cd1—N1i	88.62 (7)
C4—C3—H3A	109.3	N1—Cd1—N1i	180.0
N3—C3—H3B	109.3	O2'i—Cd1—O1	146.62 (19)
C4—C3—H3B	109.3	O2'—Cd1—O1	33.38 (19)
H3A—C3—H3B	108.0	N4ii—Cd1—O1	79.67 (14)
C5—C4—C9	119.1 (2)	N4iii—Cd1—O1	100.33 (14)
C5—C4—C3	121.4 (2)	N1—Cd1—O1	76.10 (15)
C9—C4—C3	119.5 (2)	N1i—Cd1—O1	103.90 (15)
C4—C5—C6	120.0 (3)	O2'i—Cd1—O1i	33.38 (19)
C4—C5—H5	120.0	O2'—Cd1—O1i	146.62 (19)
C6—C5—H5	120.0	N4ii—Cd1—O1i	100.33 (14)
C7—C6—C5	120.0 (3)	N4iii—Cd1—O1i	79.67 (14)
C7—C6—H6	120.0	N1—Cd1—O1i	103.90 (15)
C5—C6—H6	120.0	N1i—Cd1—O1i	76.10 (15)
C8—C7—C6	120.7 (3)	O1—Cd1—O1i	180.0
C8—C7—H7	119.7	C2—N1—C1	103.0 (2)
C6—C7—H7	119.7	C2—N1—Cd1	128.22 (15)
C7—C8—C9	119.1 (3)	C1—N1—Cd1	128.74 (16)
C7—C8—C10	121.6 (2)	C1—N2—N3	102.59 (18)
C9—C8—C10	119.3 (3)	C2—N3—N2	109.94 (19)
C4—C9—C8	121.1 (2)	C2—N3—C3	128.28 (19)
C4—C9—H9	119.4	N2—N3—C3	121.62 (18)
C8—C9—H9	119.4	C11—N4—C12	102.7 (2)
N6—C10—C8	113.12 (19)	C11—N4—Cd1iv	126.68 (16)
N6—C10—H10A	109.0	C12—N4—Cd1iv	130.47 (18)
C8—C10—H10A	109.0	C12—N5—N6	102.9 (2)
N6—C10—H10B	109.0	C11—N6—N5	110.0 (2)
C8—C10—H10B	109.0	C11—N6—C10	128.3 (2)
H10A—C10—H10B	107.8	N5—N6—C10	121.7 (2)
N6—C11—N4	110.1 (2)	O2'—N7—O1	72.1 (5)
N6—C11—H11	124.9	O2'—N7—O3	141.1 (4)
N4—C11—H11	124.9	O1—N7—O3	125.6 (3)
N5—C12—N4	114.3 (3)	O2'—N7—O1'	106.5 (5)
N5—C12—H12	122.9	O1—N7—O1'	66.5 (7)
N4—C12—H12	122.9	O3—N7—O1'	112.4 (4)
O2'i—Cd1—O2'	180.000 (1)	O2'—N7—O2	50.7 (4)
O2'i—Cd1—N4ii	85.9 (2)	O1—N7—O2	119.7 (4)
O2'—Cd1—N4ii	94.1 (2)	O3—N7—O2	111.6 (3)
O2'i—Cd1—N4iii	94.1 (2)	O1'—N7—O2	109.5 (6)
O2'—Cd1—N4iii	85.9 (2)	N7—O1—Cd1	118.1 (3)
N4ii—Cd1—N4iii	180.0	N7—O2'—Cd1	129.6 (5)

Table 1

Selected bond lengths (Å)

Cd1—N1	2.330 (2)
Cd1—N4i	2.3278 (19)
Cd1—O1	2.479 (5)

Symmetry code: (i) .