catena-Poly[[[2,6-bis­(pyrazol-1-yl-κN2)pyridine-κN1](nitrato-κ2O,O′)cadmium(II)]-μ-thio­cyanato-κ2N:S]

Yang, Z.N.; Sun, T.T.

doi:10.1107/S1600536808032297

catena-Poly[[[2,6-bis(pyrazol-1-yl-κN²)pyridine-κN¹](nitrato-κ²O,O′)cadmium(II)]-μ-thiocyanato-κ²N:S]

In the title crystal structure, [Cd(NCS)(NO₃)(C₁₁H₉N₅)]_n, the unique Cd^II ion is coordinated in a distorted pentagonal–bipyramidal environment. The axial thiocyanate ligands act in a μ_1,3-bridging mode to connect symmetry-related Cd^II ions into one-dimensional chains along [010]. In addition, there are intermolecular C—H

O contacts between chains.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536808032297/lh2703sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536808032297/lh2703Isup2.hkl Contains datablock I

CCDC reference: 709505

checkCIF report

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.032
wR factor = 0.074
Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         N6

Alert level C
            Value of measurement temperature given =   298.000
            Value of melting point given =     0.000
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     --  C1      ..       5.89 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    --  O2      ..       6.09 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    --  O3      ..       6.81 su
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N7
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         95
            N6  -C1  -S1  -CD1    18.00  0.00   1.555   1.555   1.555   2.655

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Comment top

Both the 2,6-bis(pyrazolyl)pyridine and thiocyanate ligands play an important role in modern coordination chemistry (Halcrow 2005; Shi et al. 2006), and our interest in complexes formed with these ligands led us to prepare the title complex and determine its crystal structure (I).

As shown in Fig. 1 the Cd^II ion is coordinated in a distorted pentagonal–bipyramidal environment with the 2,6-bis(pyrazolyl)pyridine and nitrate anion acting as chelating tridentate and bidentate ligands, respectively. The axial thiocyantate ligands bridge symmetry-related Cd^II ions [with a Cd···Cd separation of 6.1817 (10) Å] to form a one-dimensional `zigzag' chain along the b axis (Fig. 2). In addition, the crystal structure contains C—H···O and C—H···S short contacts between chains.

Related literature top

For background information, see: Halcrow (2005); Shi et al. (2006).

Experimental top

A 15 ml methanol solution containing 2,6-bis(pyrazolyl)pyridine (0.4140 g, 0.196 mmol) was added to 8 ml H₂O solution of Cd(NO₃)₂6H₂O (0.0689 g, 0.200 mmol) and NaSCN (0.0324 g, 0.400 mmol), and the mixture was stirred for a few minutes. Colorless single crystals were obtained after the filtrate was allowed to stand at room temperature for a month.

Computing details top

Data collection: SMART (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top

	Fig. 1. View of part of the structure of (I), with displacement ellipsoids drawn at the 30% probability level. [Symmetry codes: (i) -x + 3/2, y + 1/2, -z + 1/2; (ii) -x + 3/2, y - 1/2, -z + 1/2.]
	Fig. 2. Part of the one-dimensional chain of (I).

catena-Poly[[[2,6-bis(pyrazol-1-yl-κN²)pyridine-κN¹](nitrato- κ²O,O')cadmium(II)]-µ-thiocyanato-κ²N:S] top

Crystal data top

[Cd(NCS)(NO₃)(C₁₁H₉N₅)]	F(000) = 872
M_r = 443.72	D_x = 1.923 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2732 reflections
a = 8.4161 (15) Å	θ = 2.2–24.8°
b = 11.817 (2) Å	µ = 1.59 mm⁻¹
c = 15.631 (3) Å	T = 298 K
β = 99.673 (2)°	Block, colourless
V = 1532.5 (5) Å³	0.18 × 0.15 × 0.11 mm
Z = 4

Data collection top

Bruker SMART APEX CCD diffractometer	3335 independent reflections
Radiation source: fine-focus sealed tube	2710 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.034
ϕ and ω scans	θ_max = 27.0°, θ_min = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −10→7
T_min = 0.763, T_max = 0.845	k = −15→14
8813 measured reflections	l = −19→19

Refinement top

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)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.074	H-atom parameters constrained
S = 1.02	w = 1/[σ²(F_o²) + (0.0324P)²] where P = (F_o² + 2F_c²)/3
3335 reflections	(Δ/σ)_max = 0.001
217 parameters	Δρ_max = 0.53 e Å⁻³
1 restraint	Δρ_min = −0.35 e Å⁻³

Crystal data top

[Cd(NCS)(NO₃)(C₁₁H₉N₅)]	V = 1532.5 (5) Å³
M_r = 443.72	Z = 4
Monoclinic, P2₁/n	Mo Kα radiation
a = 8.4161 (15) Å	µ = 1.59 mm⁻¹
b = 11.817 (2) Å	T = 298 K
c = 15.631 (3) Å	0.18 × 0.15 × 0.11 mm
β = 99.673 (2)°

Data collection top

Bruker SMART APEX CCD diffractometer	3335 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	2710 reflections with I > 2σ(I)
T_min = 0.763, T_max = 0.845	R_int = 0.034
8813 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.032	1 restraint
wR(F²) = 0.074	H-atom parameters constrained
S = 1.02	Δρ_max = 0.53 e Å⁻³
3335 reflections	Δρ_min = −0.35 e Å⁻³
217 parameters

Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
C1	0.8278 (4)	0.8449 (3)	0.3362 (2)	0.0413 (8)
C2	0.3464 (4)	0.7893 (3)	0.1478 (2)	0.0507 (9)
H2	0.3042	0.7689	0.1968	0.061*
C3	0.2736 (5)	0.8650 (3)	0.0850 (3)	0.0582 (11)
H3	0.1769	0.9034	0.0840	0.070*
C4	0.3722 (5)	0.8708 (3)	0.0265 (3)	0.0550 (10)
H4	0.3569	0.9151	−0.0234	0.066*
C5	0.6374 (4)	0.7813 (2)	0.01605 (19)	0.0399 (8)
C6	0.6570 (5)	0.8277 (3)	−0.0627 (2)	0.0558 (10)
H6	0.5765	0.8708	−0.0955	0.067*
C7	0.8005 (6)	0.8073 (3)	−0.0903 (2)	0.0654 (12)
H7	0.8187	0.8386	−0.1423	0.078*
C8	0.9175 (5)	0.7420 (3)	−0.0429 (2)	0.0596 (11)
H8	1.0153	0.7286	−0.0612	0.071*
C9	0.8833 (4)	0.6968 (3)	0.0337 (2)	0.0428 (8)
C10	1.1325 (5)	0.5770 (3)	0.0743 (3)	0.0666 (12)
H10	1.1804	0.5861	0.0253	0.080*
C11	1.1898 (5)	0.5134 (3)	0.1447 (3)	0.0705 (12)
H11	1.2834	0.4701	0.1538	0.085*
C12	1.0793 (5)	0.5266 (3)	0.2001 (3)	0.0633 (11)
H12	1.0885	0.4923	0.2543	0.076*
Cd1	0.69811 (3)	0.631846 (17)	0.194115 (13)	0.03553 (9)
N1	0.9587 (4)	0.5939 (2)	0.16692 (19)	0.0501 (7)
N2	0.9920 (4)	0.6253 (2)	0.08807 (19)	0.0468 (7)
N3	0.7484 (3)	0.7163 (2)	0.06248 (15)	0.0370 (6)
N4	0.4991 (3)	0.8004 (2)	0.05286 (16)	0.0389 (6)
N5	0.4831 (3)	0.7503 (2)	0.12873 (16)	0.0416 (6)
N6	0.7831 (5)	0.7729 (3)	0.29035 (19)	0.0716 (12)
N7	0.6367 (3)	0.5128 (2)	0.34211 (16)	0.0410 (6)
O1	0.6028 (3)	0.4666 (2)	0.40633 (16)	0.0704 (8)
O2	0.7776 (3)	0.5144 (2)	0.32709 (14)	0.0483 (6)
O3	0.5296 (3)	0.5612 (2)	0.28825 (14)	0.0552 (6)
S1	0.89559 (11)	0.94486 (6)	0.40588 (5)	0.0430 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.049 (2)	0.0320 (17)	0.0409 (17)	0.0047 (15)	0.0013 (15)	0.0078 (14)
C2	0.049 (2)	0.0420 (19)	0.061 (2)	0.0077 (17)	0.0092 (18)	−0.0019 (16)
C3	0.042 (2)	0.045 (2)	0.083 (3)	0.0052 (17)	−0.007 (2)	−0.0069 (19)
C4	0.056 (2)	0.0379 (19)	0.063 (2)	0.0029 (18)	−0.015 (2)	0.0093 (16)
C5	0.052 (2)	0.0279 (15)	0.0362 (16)	−0.0140 (15)	−0.0035 (15)	0.0005 (13)
C6	0.074 (3)	0.048 (2)	0.0410 (19)	−0.017 (2)	−0.0016 (19)	0.0085 (16)
C7	0.094 (3)	0.064 (3)	0.0368 (19)	−0.031 (3)	0.007 (2)	0.0046 (18)
C8	0.069 (3)	0.061 (2)	0.055 (2)	−0.026 (2)	0.029 (2)	−0.0149 (19)
C9	0.050 (2)	0.0376 (18)	0.0404 (17)	−0.0173 (17)	0.0064 (16)	−0.0060 (14)
C10	0.047 (2)	0.063 (3)	0.095 (3)	−0.014 (2)	0.027 (2)	−0.032 (2)
C11	0.041 (2)	0.053 (2)	0.115 (4)	0.005 (2)	0.006 (2)	−0.024 (3)
C12	0.047 (2)	0.057 (2)	0.080 (3)	0.010 (2)	−0.007 (2)	−0.010 (2)
Cd1	0.04344 (16)	0.03132 (14)	0.03132 (13)	0.00301 (10)	0.00483 (10)	0.00214 (9)
N1	0.0439 (18)	0.0509 (16)	0.0541 (18)	0.0074 (15)	0.0047 (14)	0.0011 (14)
N2	0.0382 (17)	0.0452 (16)	0.0589 (18)	−0.0105 (13)	0.0133 (14)	−0.0136 (13)
N3	0.0421 (17)	0.0308 (13)	0.0372 (13)	−0.0067 (12)	0.0037 (12)	0.0000 (11)
N4	0.0430 (17)	0.0294 (13)	0.0402 (14)	−0.0014 (12)	−0.0045 (12)	0.0026 (11)
N5	0.0474 (18)	0.0340 (14)	0.0419 (15)	−0.0001 (13)	0.0032 (13)	0.0025 (11)
N6	0.116 (3)	0.0365 (17)	0.0525 (18)	0.0005 (18)	−0.015 (2)	−0.0097 (14)
N7	0.0462 (18)	0.0433 (15)	0.0339 (14)	0.0003 (14)	0.0076 (13)	−0.0010 (12)
O1	0.078 (2)	0.0841 (19)	0.0511 (15)	−0.0113 (16)	0.0165 (14)	0.0281 (14)
O2	0.0494 (15)	0.0532 (15)	0.0416 (11)	0.0051 (12)	0.0056 (11)	0.0075 (9)
O3	0.0491 (15)	0.0758 (17)	0.0407 (13)	0.0098 (13)	0.0080 (11)	0.0087 (12)
S1	0.0561 (6)	0.0331 (4)	0.0364 (4)	−0.0018 (4)	−0.0015 (4)	−0.0006 (3)

Geometric parameters (Å, º) top

C1—N6	1.135 (4)	C10—C11	1.352 (6)
C1—S1	1.642 (4)	C10—N2	1.362 (5)
C2—N5	1.319 (4)	C10—H10	0.9300
C2—C3	1.391 (5)	C11—C12	1.383 (6)
C2—H2	0.9300	C11—H11	0.9300
C3—C4	1.336 (6)	C12—N1	1.325 (4)
C3—H3	0.9300	C12—H12	0.9300
C4—N4	1.362 (4)	Cd1—N6	2.279 (3)
C4—H4	0.9300	Cd1—N1	2.346 (3)
C5—N3	1.327 (4)	Cd1—O3	2.361 (2)
C5—C6	1.383 (4)	Cd1—N5	2.379 (3)
C5—N4	1.400 (4)	Cd1—N3	2.388 (2)
C6—C7	1.370 (6)	Cd1—O2	2.495 (2)
C6—H6	0.9300	Cd1—S1ⁱ	2.7447 (9)
C7—C8	1.367 (5)	N1—N2	1.360 (4)
C7—H7	0.9300	N4—N5	1.352 (3)
C8—C9	1.385 (5)	N7—O1	1.218 (3)
C8—H8	0.9300	N7—O2	1.247 (3)
C9—N3	1.310 (4)	N7—O3	1.262 (3)
C9—N2	1.418 (4)	S1—Cd1ⁱⁱ	2.7447 (9)

N6—C1—S1	177.5 (3)	O3—Cd1—N5	89.01 (9)
N5—C2—C3	111.3 (4)	N6—Cd1—N3	100.47 (10)
N5—C2—H2	124.3	N1—Cd1—N3	67.50 (9)
C3—C2—H2	124.3	O3—Cd1—N3	153.74 (9)
C4—C3—C2	105.4 (4)	N5—Cd1—N3	67.41 (9)
C4—C3—H3	127.3	N6—Cd1—O2	81.17 (9)
C2—C3—H3	127.3	N1—Cd1—O2	85.22 (9)
C3—C4—N4	107.9 (3)	O3—Cd1—O2	52.36 (8)
C3—C4—H4	126.1	N5—Cd1—O2	139.77 (9)
N4—C4—H4	126.1	N3—Cd1—O2	152.71 (9)
N3—C5—C6	122.5 (4)	N6—Cd1—S1ⁱ	173.33 (8)
N3—C5—N4	115.2 (3)	N1—Cd1—S1ⁱ	86.04 (7)
C6—C5—N4	122.3 (3)	O3—Cd1—S1ⁱ	85.71 (6)
C7—C6—C5	117.0 (4)	N5—Cd1—S1ⁱ	95.98 (6)
C7—C6—H6	121.5	N3—Cd1—S1ⁱ	85.49 (6)
C5—C6—H6	121.5	O2—Cd1—S1ⁱ	92.16 (6)
C8—C7—C6	121.4 (4)	C12—N1—N2	105.0 (3)
C8—C7—H7	119.3	C12—N1—Cd1	136.2 (3)
C6—C7—H7	119.3	N2—N1—Cd1	116.9 (2)
C7—C8—C9	116.8 (4)	N1—N2—C10	110.1 (3)
C7—C8—H8	121.6	N1—N2—C9	119.7 (3)
C9—C8—H8	121.6	C10—N2—C9	130.1 (4)
N3—C9—C8	123.2 (3)	C9—N3—C5	119.0 (3)
N3—C9—N2	114.0 (3)	C9—N3—Cd1	120.8 (2)
C8—C9—N2	122.8 (3)	C5—N3—Cd1	120.2 (2)
C11—C10—N2	107.8 (4)	N5—N4—C4	110.1 (3)
C11—C10—H10	126.1	N5—N4—C5	120.2 (2)
N2—C10—H10	126.1	C4—N4—C5	129.6 (3)
C10—C11—C12	105.1 (4)	C2—N5—N4	105.3 (3)
C10—C11—H11	127.4	C2—N5—Cd1	137.6 (2)
C12—C11—H11	127.4	N4—N5—Cd1	117.0 (2)
N1—C12—C11	111.9 (4)	C1—N6—Cd1	177.7 (3)
N1—C12—H12	124.0	O1—N7—O2	121.5 (3)
C11—C12—H12	124.0	O1—N7—O3	120.9 (3)
N6—Cd1—N1	93.43 (12)	O2—N7—O3	117.6 (3)
N6—Cd1—O3	90.12 (11)	N7—O2—Cd1	91.99 (17)
N1—Cd1—O3	136.31 (9)	N7—O3—Cd1	98.02 (19)
N6—Cd1—N5	89.13 (10)	C1—S1—Cd1ⁱⁱ	99.61 (11)
N1—Cd1—N5	134.53 (10)

N5—C2—C3—C4	−0.1 (4)	N6—Cd1—N3—C5	−87.3 (2)
C2—C3—C4—N4	0.5 (4)	N1—Cd1—N3—C5	−176.7 (2)
N3—C5—C6—C7	−2.4 (5)	O3—Cd1—N3—C5	24.9 (3)
N4—C5—C6—C7	177.1 (3)	N5—Cd1—N3—C5	−2.70 (19)
C5—C6—C7—C8	1.4 (5)	O2—Cd1—N3—C5	−178.35 (18)
C6—C7—C8—C9	0.6 (5)	S1ⁱ—Cd1—N3—C5	95.7 (2)
C7—C8—C9—N3	−1.8 (5)	C3—C4—N4—N5	−0.7 (4)
C7—C8—C9—N2	178.5 (3)	C3—C4—N4—C5	−176.5 (3)
N2—C10—C11—C12	−0.4 (4)	N3—C5—N4—N5	−2.6 (4)
C10—C11—C12—N1	0.3 (4)	C6—C5—N4—N5	178.0 (3)
C11—C12—N1—N2	−0.1 (4)	N3—C5—N4—C4	172.9 (3)
C11—C12—N1—Cd1	162.7 (3)	C6—C5—N4—C4	−6.6 (5)
N6—Cd1—N1—C12	90.2 (3)	C3—C2—N5—N4	−0.3 (4)
O3—Cd1—N1—C12	−3.6 (4)	C3—C2—N5—Cd1	175.3 (2)
N5—Cd1—N1—C12	−177.6 (3)	C4—N4—N5—C2	0.6 (3)
N3—Cd1—N1—C12	−169.9 (4)	C5—N4—N5—C2	176.9 (3)
O2—Cd1—N1—C12	9.4 (3)	C4—N4—N5—Cd1	−176.07 (19)
S1ⁱ—Cd1—N1—C12	−83.1 (3)	C5—N4—N5—Cd1	0.2 (3)
N6—Cd1—N1—N2	−108.5 (2)	N6—Cd1—N5—C2	−72.3 (3)
O3—Cd1—N1—N2	157.76 (18)	N1—Cd1—N5—C2	−166.3 (3)
N5—Cd1—N1—N2	−16.3 (3)	O3—Cd1—N5—C2	17.8 (3)
N3—Cd1—N1—N2	−8.6 (2)	N3—Cd1—N5—C2	−174.1 (3)
O2—Cd1—N1—N2	170.7 (2)	O2—Cd1—N5—C2	2.8 (4)
S1ⁱ—Cd1—N1—N2	78.2 (2)	S1ⁱ—Cd1—N5—C2	103.4 (3)
C12—N1—N2—C10	−0.1 (4)	N6—Cd1—N5—N4	102.9 (2)
Cd1—N1—N2—C10	−166.9 (2)	N1—Cd1—N5—N4	9.0 (3)
C12—N1—N2—C9	178.6 (3)	O3—Cd1—N5—N4	−166.94 (19)
Cd1—N1—N2—C9	11.9 (3)	N3—Cd1—N5—N4	1.21 (18)
C11—C10—N2—N1	0.4 (4)	O2—Cd1—N5—N4	178.12 (16)
C11—C10—N2—C9	−178.3 (3)	S1ⁱ—Cd1—N5—N4	−81.36 (19)
N3—C9—N2—N1	−7.0 (4)	O1—N7—O2—Cd1	−177.4 (3)
C8—C9—N2—N1	172.7 (3)	O3—N7—O2—Cd1	2.5 (3)
N3—C9—N2—C10	171.5 (3)	N6—Cd1—O2—N7	95.51 (19)
C8—C9—N2—C10	−8.8 (5)	N1—Cd1—O2—N7	−170.26 (18)
C8—C9—N3—C5	0.9 (4)	O3—Cd1—O2—N7	−1.52 (16)
N2—C9—N3—C5	−179.3 (2)	N5—Cd1—O2—N7	17.5 (2)
C8—C9—N3—Cd1	178.9 (2)	N3—Cd1—O2—N7	−168.76 (17)
N2—C9—N3—Cd1	−1.3 (3)	S1ⁱ—Cd1—O2—N7	−84.41 (17)
C6—C5—N3—C9	1.3 (4)	O1—N7—O3—Cd1	177.2 (3)
N4—C5—N3—C9	−178.2 (3)	O2—N7—O3—Cd1	−2.7 (3)
C6—C5—N3—Cd1	−176.8 (2)	N6—Cd1—O3—N7	−77.21 (19)
N4—C5—N3—Cd1	3.7 (3)	N1—Cd1—O3—N7	17.9 (2)
N6—Cd1—N3—C9	94.7 (2)	N5—Cd1—O3—N7	−166.34 (18)
N1—Cd1—N3—C9	5.3 (2)	N3—Cd1—O3—N7	168.29 (17)
O3—Cd1—N3—C9	−153.0 (2)	O2—Cd1—O3—N7	1.52 (16)
N5—Cd1—N3—C9	179.3 (2)	S1ⁱ—Cd1—O3—N7	97.59 (17)
O2—Cd1—N3—C9	3.7 (3)	N6—C1—S1—Cd1ⁱⁱ	179 (100)
S1ⁱ—Cd1—N3—C9	−82.3 (2)

Symmetry codes: (i) −x+3/2, y−1/2, −z+1/2; (ii) −x+3/2, y+1/2, −z+1/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C3—H3···O1ⁱⁱⁱ	0.93	2.50	3.412 (5)	167
C4—H4···O2^iv	0.93	2.47	3.370 (4)	164
C7—H7···O3^v	0.93	2.52	3.312 (5)	143
C10—H10···S1^v	0.93	2.83	3.723 (4)	160

Symmetry codes: (iii) −x+1/2, y+1/2, −z+1/2; (iv) x−1/2, −y+3/2, z−1/2; (v) x+1/2, −y+3/2, z−1/2.

Experimental details

Crystal data
Chemical formula	[Cd(NCS)(NO₃)(C₁₁H₉N₅)]
M_r	443.72
Crystal system, space group	Monoclinic, P2₁/n
Temperature (K)	298
a, b, c (Å)	8.4161 (15), 11.817 (2), 15.631 (3)
β (°)	99.673 (2)
V (Å³)	1532.5 (5)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	1.59
Crystal size (mm)	0.18 × 0.15 × 0.11

Data collection
Diffractometer	Bruker SMART APEX CCD diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.763, 0.845
No. of measured, independent and observed [I > 2σ(I)] reflections	8813, 3335, 2710
R_int	0.034
(sin θ/λ)_max (Å⁻¹)	0.639

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.032, 0.074, 1.02
No. of reflections	3335
No. of parameters	217
No. of restraints	1
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.53, −0.35

Computer programs: SMART (Bruker, 2007), SAINT (Bruker, 2007), SHELXTL (Sheldrick, 2008).

Selected geometric parameters (Å, º) top

Cd1—N6	2.279 (3)	Cd1—N3	2.388 (2)
Cd1—N1	2.346 (3)	Cd1—O2	2.495 (2)
Cd1—O3	2.361 (2)	Cd1—S1ⁱ	2.7447 (9)
Cd1—N5	2.379 (3)

N6—Cd1—N1	93.43 (12)	N1—Cd1—O2	85.22 (9)
N6—Cd1—O3	90.12 (11)	O3—Cd1—O2	52.36 (8)
N1—Cd1—O3	136.31 (9)	N5—Cd1—O2	139.77 (9)
N6—Cd1—N5	89.13 (10)	N3—Cd1—O2	152.71 (9)
N1—Cd1—N5	134.53 (10)	N6—Cd1—S1ⁱ	173.33 (8)
O3—Cd1—N5	89.01 (9)	N1—Cd1—S1ⁱ	86.04 (7)
N6—Cd1—N3	100.47 (10)	O3—Cd1—S1ⁱ	85.71 (6)
N1—Cd1—N3	67.50 (9)	N5—Cd1—S1ⁱ	95.98 (6)
O3—Cd1—N3	153.74 (9)	N3—Cd1—S1ⁱ	85.49 (6)
N5—Cd1—N3	67.41 (9)	O2—Cd1—S1ⁱ	92.16 (6)
N6—Cd1—O2	81.17 (9)

Symmetry code: (i) −x+3/2, y−1/2, −z+1/2.