Diaqua­(nitrato-κ2O,O′)[2-(1H-1,2,4-triazol-1-yl-κN2)-1,10-phenanthroline-κ2N,N′]cadmium(II) nitrate

Zhang, S.G.; Zhang, H.M.

doi:10.1107/S1600536810039735

metal-organic compounds

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ISSN: 2056-9890

Volume 66| Part 11| November 2010| Page m1392

https://doi.org/10.1107/S1600536810039735

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Diaqua(nitrato-κ²O,O′)[2-(1H-1,2,4-triazol-1-yl-κN²)-1,10-phenanthroline-κ²N,N′]cadmium(II) nitrate

Shi Guo Zhang ^a ^* and Hui Ming Zhang ^a

^aBinzhou Key Laboratory of Material Chemistry, Department of Chemistry and Chemical Engineering, Binzhou University, Binzhou 256603, People's Republic of China
^*Correspondence e-mail: zhangshiguo1970@yahoo.com.cn

(Received 27 September 2010; accepted 5 October 2010; online 13 October 2010)

In the title complex, [Cd(C₁₄H₉N₅)(NO₃)(H₂O)₂]NO₃, the Cd^II ion is coordinated in a distorted pentagonal-bipyramidal geometry. The equatorial sites are occupied by a 2-(1H-1,2,4-triazol-1-yl)-1,10-phenanthroline ligand in a tridentate coordination mode and a bis-chelating nitrate ligand. Two aqua ligands are coordinated at the axial sites. All non-H atoms in the equatorial plane are co-planar within 0.0673 Å. In the crystal, intermolecular O—H⋯O and O—H⋯N hydrogen bonds connect the components into a two-dimensional network parallel to (001). In addition, there is a π–π stacking interaction between symmetry-related benzene rings, with a centroid–centroid distance of 3.598 (3) Å.

Related literature

For related structures, see: Li (2009 ); Xie et al. (2009 ).

Experimental

Crystal data

[Cd(C₁₄H₉N₅)(NO₃)(H₂O)₂]NO₃
M_r = 519.71
Triclinic, $[P \overline 1]$
a = 8.9934 (18) Å
b = 9.1995 (19) Å
c = 11.460 (2) Å
α = 88.334 (3)°
β = 72.946 (3)°
γ = 83.375 (3)°
V = 900.4 (3) Å³
Z = 2
Mo Kα radiation
μ = 1.28 mm⁻¹
T = 298 K
0.25 × 0.10 × 0.08 mm

Data collection

Bruker SMART APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.741, T_max = 0.905
4496 measured reflections
3311 independent reflections
2954 reflections with I > 2σ(I)
R_int = 0.020

Refinement

R[F² > 2σ(F²)] = 0.044
wR(F²) = 0.104
S = 1.07
3311 reflections
271 parameters
H-atom parameters constrained
Δρ_max = 0.78 e Å⁻³
Δρ_min = −0.56 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O8—H5⋯O5ⁱ	0.75	2.05	2.752 (6)	156
O8—H4⋯O2ⁱⁱ	0.86	2.03	2.865 (5)	163
O7—H7⋯O3ⁱⁱⁱ	0.78	2.59	3.269 (6)	147
O7—H7⋯O1ⁱⁱⁱ	0.78	2.22	2.966 (5)	160
O7—H6⋯N5^iv	0.99	2.47	3.420 (6)	162
O7—H6⋯O6^iv	0.99	2.45	3.227 (6)	135
O7—H6⋯O4^iv	0.99	1.83	2.802 (6)	167
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) -x, -y+1, -z+2; (iii) -x, -y, -z+2; (iv) -x, -y+1, -z+1.

Data collection: SMART (Bruker, 1997 ); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S1600536810039735/lh5140sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536810039735/lh5140Isup2.hkl

checkCIF report

Comment top

Derivatives of 1,10-phenanthroline play an important role in modern coordination chemistry and to our knowledge only two complexes with 2-(1H-1,2,4-triazol-1-yl)-1,10-phenanthroline as ligand have been published up to date (Li, 2009; Xie et al. 2009). Our interest in the correlation between the coordination geometry and the counter ion resulted in us synthesizing the title complex and herein we report its crystal structure.

The molecular structure of the title compound is shown in Fig. 1. The Cd^II ion is in a distorted pentagonal bipyramidal coordination environment, with two H₂O ligands in the axial positions. Except for the two water molecules, all non-hydrogen atoms of the cation define a plane within 0.0673 Å with a maximum deviation of -0.1532 (39) Å for atom N5. In the crystal structure, hydrogen bonds involving coordinated water molecules, nitrato ligands and nitrate anions connect the components of the structure into a two-dimensional network parallel to (001). In addition, there is a π–π stacking interaction involving symmetry-related complexes, the relevant distances being Cg1···Cg1ⁱ = 3.598 (3) Å and Cg1···Cg1ⁱ_perp = 3.428 Å [symmetry code: (i) 1 - x, -y, 1 - z; Cg1 is the centroid of C4—C9 ring].

Related literature top

For related structures, see: Li (2009); Xie et al. (2009).

Experimental top

A 5 ml water solution of Cd(NO₃)₂4H₂O (0.0742 g, 0.240 mmol) was added into a 15 ml methanol solution containing 2-(1H-1,2,4-triazol-1-yl)-1,10-phenanthroline (0.0598 g, 0.242 mmol) and the mixture was stirred for a few minutes. Colorless single crystals were obtained after the filtrate had been allowed to stand at room temperature for two weeks.

Structure description top

For related structures, see: Li (2009); Xie et al. (2009).

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT (Bruker, 1997); 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. The asymmetric unit of the title compound with displacement ellipsoids shown at the 30% probability level

Diaqua(nitrato-κ²O,O')[2-(1H-1,2,4-triazol-1-yl- κN²)-1,10-phenanthroline-κ²N,N']cadmium(II) nitrate top

Crystal data top

[Cd(C₁₄H₉N₅)(NO₃)(H₂O)₂]NO₃	Z = 2
M_r = 519.71	F(000) = 516
Triclinic, P1	D_x = 1.917 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.9934 (18) Å	Cell parameters from 1655 reflections
b = 9.1995 (19) Å	θ = 2.6–24.8°
c = 11.460 (2) Å	µ = 1.28 mm⁻¹
α = 88.334 (3)°	T = 298 K
β = 72.946 (3)°	Block, colorless
γ = 83.375 (3)°	0.25 × 0.10 × 0.08 mm
V = 900.4 (3) Å³

Data collection top

Bruker SMART APEX CCD diffractometer	3311 independent reflections
Radiation source: fine-focus sealed tube	2954 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.020
φ and ω scans	θ_max = 25.8°, θ_min = 1.9°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −10→10
T_min = 0.741, T_max = 0.905	k = −9→11
4496 measured reflections	l = −14→12

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)] = 0.044	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.104	H-atom parameters constrained
S = 1.07	w = 1/[σ²(F_o²) + (0.0541P)² + 0.1075P] where P = (F_o² + 2F_c²)/3
3311 reflections	(Δ/σ)_max < 0.001
271 parameters	Δρ_max = 0.78 e Å⁻³
0 restraints	Δρ_min = −0.56 e Å⁻³

Crystal data top

[Cd(C₁₄H₉N₅)(NO₃)(H₂O)₂]NO₃	γ = 83.375 (3)°
M_r = 519.71	V = 900.4 (3) Å³
Triclinic, P1	Z = 2
a = 8.9934 (18) Å	Mo Kα radiation
b = 9.1995 (19) Å	µ = 1.28 mm⁻¹
c = 11.460 (2) Å	T = 298 K
α = 88.334 (3)°	0.25 × 0.10 × 0.08 mm
β = 72.946 (3)°

Data collection top

Bruker SMART APEX CCD diffractometer	3311 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	2954 reflections with I > 2σ(I)
T_min = 0.741, T_max = 0.905	R_int = 0.020
4496 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.044	0 restraints
wR(F²) = 0.104	H-atom parameters constrained
S = 1.07	Δρ_max = 0.78 e Å⁻³
3311 reflections	Δρ_min = −0.56 e Å⁻³
271 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	0.4138 (6)	−0.0355 (5)	0.8867 (5)	0.0444 (12)
H1	0.3374	−0.0416	0.9611	0.053*
C2	0.5485 (7)	−0.1354 (6)	0.8625 (5)	0.0556 (14)
H2	0.5602	−0.2068	0.9192	0.067*
C3	0.6599 (6)	−0.1269 (6)	0.7571 (5)	0.0528 (14)
H3	0.7517	−0.1907	0.7414	0.063*
C4	0.6401 (5)	−0.0228 (5)	0.6697 (4)	0.0400 (11)
C5	0.5015 (5)	0.0732 (5)	0.7005 (4)	0.0337 (10)
C6	0.4752 (5)	0.1791 (5)	0.6135 (4)	0.0325 (10)
C7	0.5814 (5)	0.1851 (5)	0.4961 (4)	0.0365 (10)
C8	0.7209 (5)	0.0835 (6)	0.4682 (5)	0.0463 (13)
H8	0.7933	0.0848	0.3914	0.056*
C9	0.7484 (6)	−0.0130 (6)	0.5511 (5)	0.0506 (14)
H9	0.8411	−0.0758	0.5308	0.061*
C10	0.5412 (6)	0.2866 (6)	0.4149 (4)	0.0432 (12)
H10	0.6071	0.2899	0.3356	0.052*
C11	0.4082 (6)	0.3809 (5)	0.4486 (4)	0.0404 (11)
H11	0.3822	0.4497	0.3946	0.048*
C12	0.3123 (5)	0.3697 (5)	0.5679 (4)	0.0333 (10)
C13	0.1087 (6)	0.5780 (5)	0.5609 (5)	0.0439 (12)
H13	0.1516	0.6105	0.4818	0.053*
C14	−0.0353 (6)	0.5529 (5)	0.7377 (5)	0.0457 (12)
H15	−0.1196	0.5684	0.8078	0.055*
Cd1	0.17488 (4)	0.24849 (4)	0.84349 (3)	0.03544 (14)
N1	0.3893 (4)	0.0667 (4)	0.8096 (3)	0.0354 (9)
N2	0.3429 (4)	0.2738 (4)	0.6467 (3)	0.0326 (8)
N3	0.1732 (4)	0.4647 (4)	0.6135 (3)	0.0358 (9)
N4	0.0804 (4)	0.4489 (4)	0.7295 (3)	0.0412 (9)
N5	0.3227 (5)	0.6794 (5)	0.2041 (4)	0.0526 (11)
N6	−0.0540 (5)	0.2346 (5)	1.0734 (4)	0.0466 (11)
N7	−0.0228 (5)	0.6358 (5)	0.6366 (4)	0.0532 (11)
O1	0.0636 (4)	0.1389 (4)	1.0457 (3)	0.0549 (9)
O2	−0.0577 (4)	0.3376 (4)	1.0003 (3)	0.0519 (9)
O3	−0.1586 (5)	0.2266 (5)	1.1677 (4)	0.0750 (13)
O4	0.2077 (5)	0.7114 (5)	0.2931 (4)	0.0688 (12)
O5	0.4194 (5)	0.5758 (6)	0.2111 (4)	0.0840 (15)
O6	0.3399 (6)	0.7527 (6)	0.1125 (4)	0.0923 (16)
O7	0.0187 (4)	0.1051 (4)	0.7810 (3)	0.0493 (9)
H6	−0.0719	0.1640	0.7649	0.074*
H7	0.0163	0.0305	0.8149	0.074*
O8	0.2817 (4)	0.4079 (4)	0.9389 (3)	0.0524 (9)
H4	0.2302	0.4922	0.9605	0.079*
H5	0.3553	0.4366	0.9016	0.079*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.048 (3)	0.039 (3)	0.041 (3)	0.007 (2)	−0.009 (2)	0.005 (2)
C2	0.067 (4)	0.044 (3)	0.051 (3)	0.016 (3)	−0.019 (3)	0.009 (2)
C3	0.049 (3)	0.046 (3)	0.058 (3)	0.016 (3)	−0.016 (3)	−0.002 (3)
C4	0.033 (2)	0.037 (3)	0.047 (3)	0.005 (2)	−0.010 (2)	−0.009 (2)
C5	0.034 (2)	0.029 (2)	0.035 (2)	0.0005 (19)	−0.0067 (19)	−0.0042 (18)
C6	0.028 (2)	0.032 (2)	0.034 (2)	0.0007 (19)	−0.0043 (18)	−0.0033 (18)
C7	0.033 (2)	0.037 (3)	0.034 (2)	−0.006 (2)	0.0010 (19)	−0.0066 (19)
C8	0.034 (3)	0.050 (3)	0.043 (3)	0.003 (2)	0.007 (2)	−0.016 (2)
C9	0.030 (3)	0.054 (3)	0.058 (3)	0.009 (2)	−0.001 (2)	−0.019 (3)
C10	0.044 (3)	0.049 (3)	0.026 (2)	−0.006 (2)	0.006 (2)	−0.002 (2)
C11	0.048 (3)	0.040 (3)	0.029 (2)	−0.008 (2)	−0.005 (2)	0.0066 (19)
C12	0.035 (2)	0.028 (2)	0.033 (2)	−0.0020 (19)	−0.0048 (19)	−0.0012 (18)
C13	0.051 (3)	0.034 (3)	0.046 (3)	0.003 (2)	−0.017 (2)	0.011 (2)
C14	0.044 (3)	0.037 (3)	0.048 (3)	0.011 (2)	−0.007 (2)	0.004 (2)
Cd1	0.0326 (2)	0.0334 (2)	0.0298 (2)	0.00505 (14)	0.00361 (13)	0.00419 (13)
N1	0.0320 (19)	0.037 (2)	0.032 (2)	0.0049 (17)	−0.0044 (16)	0.0055 (16)
N2	0.0308 (19)	0.031 (2)	0.030 (2)	0.0008 (16)	−0.0023 (16)	0.0008 (15)
N3	0.036 (2)	0.031 (2)	0.037 (2)	0.0000 (17)	−0.0067 (17)	0.0050 (16)
N4	0.042 (2)	0.036 (2)	0.035 (2)	0.0051 (18)	0.0005 (17)	0.0052 (16)
N5	0.052 (3)	0.055 (3)	0.053 (3)	−0.013 (2)	−0.017 (2)	0.017 (2)
N6	0.047 (2)	0.046 (3)	0.036 (2)	−0.014 (2)	0.0107 (19)	−0.0077 (19)
N7	0.051 (3)	0.044 (3)	0.060 (3)	0.011 (2)	−0.016 (2)	0.006 (2)
O1	0.059 (2)	0.046 (2)	0.047 (2)	0.0010 (19)	0.0014 (18)	0.0038 (16)
O2	0.050 (2)	0.043 (2)	0.049 (2)	0.0030 (17)	0.0043 (17)	0.0016 (17)
O3	0.068 (3)	0.078 (3)	0.052 (3)	−0.016 (2)	0.027 (2)	0.000 (2)
O4	0.058 (2)	0.088 (3)	0.055 (2)	−0.015 (2)	−0.006 (2)	0.010 (2)
O5	0.061 (3)	0.088 (4)	0.091 (3)	0.010 (3)	−0.014 (2)	0.034 (3)
O6	0.095 (4)	0.106 (4)	0.063 (3)	0.003 (3)	−0.012 (3)	0.041 (3)
O7	0.0464 (19)	0.041 (2)	0.057 (2)	−0.0010 (16)	−0.0103 (17)	0.0037 (16)
O8	0.048 (2)	0.045 (2)	0.059 (2)	0.0000 (17)	−0.0091 (18)	−0.0049 (17)

Geometric parameters (Å, º) top

C1—N1	1.316 (6)	C13—N7	1.309 (7)
C1—C2	1.396 (7)	C13—N3	1.347 (6)
C1—H1	0.9300	C13—H13	0.9300
C2—C3	1.331 (7)	C14—N4	1.313 (6)
C2—H2	0.9300	C14—N7	1.352 (7)
C3—C4	1.401 (7)	C14—H15	0.9300
C3—H3	0.9300	Cd1—O7	2.301 (4)
C4—C5	1.401 (6)	Cd1—O8	2.303 (4)
C4—C9	1.429 (7)	Cd1—N2	2.340 (3)
C5—N1	1.362 (5)	Cd1—N1	2.350 (4)
C5—C6	1.424 (6)	Cd1—O2	2.400 (3)
C6—N2	1.353 (5)	Cd1—N4	2.445 (4)
C6—C7	1.407 (6)	Cd1—O1	2.475 (4)
C7—C10	1.392 (7)	N3—N4	1.361 (5)
C7—C8	1.436 (6)	N5—O6	1.212 (6)
C8—C9	1.337 (8)	N5—O5	1.231 (6)
C8—H8	0.9300	N5—O4	1.235 (6)
C9—H9	0.9300	N6—O3	1.214 (5)
C10—C11	1.357 (7)	N6—O2	1.251 (6)
C10—H10	0.9300	N6—O1	1.265 (5)
C11—C12	1.395 (6)	O7—H6	0.9858
C11—H11	0.9300	O7—H7	0.7785
C12—N2	1.309 (6)	O8—H4	0.8595
C12—N3	1.411 (6)	O8—H5	0.7473

N1—C1—C2	123.4 (5)	O7—Cd1—N1	94.70 (13)
N1—C1—H1	118.3	O8—Cd1—N1	94.71 (13)
C2—C1—H1	118.3	N2—Cd1—N1	70.66 (12)
C3—C2—C1	119.1 (5)	O7—Cd1—O2	86.19 (13)
C3—C2—H2	120.4	O8—Cd1—O2	81.33 (13)
C1—C2—H2	120.4	N2—Cd1—O2	148.68 (12)
C2—C3—C4	120.5 (5)	N1—Cd1—O2	140.60 (13)
C2—C3—H3	119.7	O7—Cd1—N4	87.39 (14)
C4—C3—H3	119.7	O8—Cd1—N4	91.19 (14)
C5—C4—C3	117.0 (5)	N2—Cd1—N4	66.93 (12)
C5—C4—C9	118.8 (4)	N1—Cd1—N4	137.57 (12)
C3—C4—C9	124.2 (4)	O2—Cd1—N4	81.82 (12)
N1—C5—C4	122.4 (4)	O7—Cd1—O1	84.17 (13)
N1—C5—C6	118.8 (4)	O8—Cd1—O1	87.88 (13)
C4—C5—C6	118.9 (4)	N2—Cd1—O1	158.95 (13)
N2—C6—C7	120.6 (4)	N1—Cd1—O1	88.53 (12)
N2—C6—C5	117.8 (4)	O2—Cd1—O1	52.30 (12)
C7—C6—C5	121.6 (4)	N4—Cd1—O1	133.72 (12)
C10—C7—C6	117.4 (4)	C1—N1—C5	117.6 (4)
C10—C7—C8	125.0 (4)	C1—N1—Cd1	126.6 (3)
C6—C7—C8	117.5 (4)	C5—N1—Cd1	115.7 (3)
C9—C8—C7	121.1 (4)	C12—N2—C6	119.6 (4)
C9—C8—H8	119.5	C12—N2—Cd1	123.5 (3)
C7—C8—H8	119.5	C6—N2—Cd1	116.9 (3)
C8—C9—C4	122.1 (4)	C13—N3—N4	108.9 (4)
C8—C9—H9	118.9	C13—N3—C12	130.9 (4)
C4—C9—H9	118.9	N4—N3—C12	120.2 (4)
C11—C10—C7	121.6 (4)	C14—N4—N3	102.6 (4)
C11—C10—H10	119.2	C14—N4—Cd1	142.7 (3)
C7—C10—H10	119.2	N3—N4—Cd1	114.7 (3)
C10—C11—C12	116.8 (4)	O6—N5—O5	121.3 (5)
C10—C11—H11	121.6	O6—N5—O4	119.3 (5)
C12—C11—H11	121.6	O5—N5—O4	119.4 (5)
N2—C12—C11	123.8 (4)	O3—N6—O2	121.5 (5)
N2—C12—N3	114.6 (4)	O3—N6—O1	121.1 (5)
C11—C12—N3	121.6 (4)	O2—N6—O1	117.4 (4)
N7—C13—N3	110.5 (4)	C13—N7—C14	103.0 (4)
N7—C13—H13	124.8	N6—O1—Cd1	93.0 (3)
N3—C13—H13	124.8	N6—O2—Cd1	97.0 (3)
N4—C14—N7	115.0 (5)	Cd1—O7—H6	111.8
N4—C14—H15	122.5	Cd1—O7—H7	110.1
N7—C14—H15	122.5	H6—O7—H7	125.4
O7—Cd1—O8	167.51 (12)	Cd1—O8—H4	117.9
O7—Cd1—N2	94.13 (12)	Cd1—O8—H5	116.9
O8—Cd1—N2	96.72 (13)	H4—O8—H5	95.7

N1—C1—C2—C3	0.9 (9)	O8—Cd1—N2—C12	−91.5 (4)
C1—C2—C3—C4	−2.3 (9)	N1—Cd1—N2—C12	175.9 (4)
C2—C3—C4—C5	2.1 (8)	O2—Cd1—N2—C12	−7.1 (5)
C2—C3—C4—C9	−175.3 (5)	N4—Cd1—N2—C12	−3.1 (3)
C3—C4—C5—N1	−0.4 (7)	O1—Cd1—N2—C12	166.8 (4)
C9—C4—C5—N1	177.1 (4)	O7—Cd1—N2—C6	−95.1 (3)
C3—C4—C5—C6	−178.9 (5)	O8—Cd1—N2—C6	91.0 (3)
C9—C4—C5—C6	−1.4 (7)	N1—Cd1—N2—C6	−1.6 (3)
N1—C5—C6—N2	3.6 (6)	O2—Cd1—N2—C6	175.4 (3)
C4—C5—C6—N2	−177.9 (4)	N4—Cd1—N2—C6	179.5 (3)
N1—C5—C6—C7	−175.7 (4)	O1—Cd1—N2—C6	−10.6 (6)
C4—C5—C6—C7	2.8 (7)	N7—C13—N3—N4	−0.7 (6)
N2—C6—C7—C10	−3.0 (7)	N7—C13—N3—C12	179.5 (5)
C5—C6—C7—C10	176.2 (5)	N2—C12—N3—C13	177.4 (5)
N2—C6—C7—C8	178.6 (4)	C11—C12—N3—C13	−1.7 (8)
C5—C6—C7—C8	−2.2 (7)	N2—C12—N3—N4	−2.3 (6)
C10—C7—C8—C9	−178.3 (5)	C11—C12—N3—N4	178.5 (4)
C6—C7—C8—C9	0.0 (7)	N7—C14—N4—N3	−1.0 (6)
C7—C8—C9—C4	1.5 (8)	N7—C14—N4—Cd1	−179.5 (4)
C5—C4—C9—C8	−0.8 (8)	C13—N3—N4—C14	1.0 (5)
C3—C4—C9—C8	176.5 (5)	C12—N3—N4—C14	−179.2 (4)
C6—C7—C10—C11	2.8 (7)	C13—N3—N4—Cd1	180.0 (3)
C8—C7—C10—C11	−178.9 (5)	C12—N3—N4—Cd1	−0.2 (5)
C7—C10—C11—C12	−1.0 (7)	O7—Cd1—N4—C14	84.3 (6)
C10—C11—C12—N2	−0.8 (7)	O8—Cd1—N4—C14	−83.3 (6)
C10—C11—C12—N3	178.3 (4)	N2—Cd1—N4—C14	179.9 (6)
C2—C1—N1—C5	0.7 (8)	N1—Cd1—N4—C14	178.4 (5)
C2—C1—N1—Cd1	−176.5 (4)	O2—Cd1—N4—C14	−2.2 (6)
C4—C5—N1—C1	−0.9 (7)	O1—Cd1—N4—C14	4.9 (7)
C6—C5—N1—C1	177.6 (4)	O7—Cd1—N4—N3	−94.1 (3)
C4—C5—N1—Cd1	176.6 (3)	O8—Cd1—N4—N3	98.3 (3)
C6—C5—N1—Cd1	−5.0 (5)	N2—Cd1—N4—N3	1.5 (3)
O7—Cd1—N1—C1	−86.6 (4)	N1—Cd1—N4—N3	0.0 (4)
O8—Cd1—N1—C1	85.1 (4)	O2—Cd1—N4—N3	179.4 (3)
N2—Cd1—N1—C1	−179.4 (4)	O1—Cd1—N4—N3	−173.5 (3)
O2—Cd1—N1—C1	3.1 (5)	N3—C13—N7—C14	0.1 (6)
N4—Cd1—N1—C1	−177.9 (4)	N4—C14—N7—C13	0.6 (7)
O1—Cd1—N1—C1	−2.6 (4)	O3—N6—O1—Cd1	175.4 (4)
O7—Cd1—N1—C5	96.1 (3)	O2—N6—O1—Cd1	−4.9 (4)
O8—Cd1—N1—C5	−92.1 (3)	O7—Cd1—O1—N6	−86.8 (3)
N2—Cd1—N1—C5	3.4 (3)	O8—Cd1—O1—N6	83.5 (3)
O2—Cd1—N1—C5	−174.1 (3)	N2—Cd1—O1—N6	−173.2 (3)
N4—Cd1—N1—C5	4.9 (4)	N1—Cd1—O1—N6	178.3 (3)
O1—Cd1—N1—C5	−179.8 (3)	O2—Cd1—O1—N6	2.8 (3)
C11—C12—N2—C6	0.5 (7)	N4—Cd1—O1—N6	−6.1 (4)
N3—C12—N2—C6	−178.6 (4)	O3—N6—O2—Cd1	−175.2 (4)
C11—C12—N2—Cd1	−176.8 (3)	O1—N6—O2—Cd1	5.1 (5)
N3—C12—N2—Cd1	4.0 (5)	O7—Cd1—O2—N6	82.7 (3)
C7—C6—N2—C12	1.4 (6)	O8—Cd1—O2—N6	−96.9 (3)
C5—C6—N2—C12	−177.9 (4)	N2—Cd1—O2—N6	174.4 (3)
C7—C6—N2—Cd1	179.0 (3)	N1—Cd1—O2—N6	−10.1 (4)
C5—C6—N2—Cd1	−0.3 (5)	N4—Cd1—O2—N6	170.6 (3)
O7—Cd1—N2—C12	82.3 (4)	O1—Cd1—O2—N6	−2.9 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O8—H5···O5ⁱ	0.75	2.05	2.752 (6)	156
O8—H4···O2ⁱⁱ	0.86	2.03	2.865 (5)	163
O7—H7···O3ⁱⁱⁱ	0.78	2.59	3.269 (6)	147
O7—H7···O1ⁱⁱⁱ	0.78	2.22	2.966 (5)	160
O7—H6···N5^iv	0.99	2.47	3.420 (6)	162
O7—H6···O6^iv	0.99	2.45	3.227 (6)	135
O7—H6···O4^iv	0.99	1.83	2.802 (6)	167

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

Experimental details

Crystal data
Chemical formula	[Cd(C₁₄H₉N₅)(NO₃)(H₂O)₂]NO₃
M_r	519.71
Crystal system, space group	Triclinic, P1
Temperature (K)	298
a, b, c (Å)	8.9934 (18), 9.1995 (19), 11.460 (2)
α, β, γ (°)	88.334 (3), 72.946 (3), 83.375 (3)
V (Å³)	900.4 (3)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	1.28
Crystal size (mm)	0.25 × 0.10 × 0.08

Data collection
Diffractometer	Bruker SMART APEX CCD
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.741, 0.905
No. of measured, independent and observed [I > 2σ(I)] reflections	4496, 3311, 2954
R_int	0.020
(sin θ/λ)_max (Å⁻¹)	0.611

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.044, 0.104, 1.07
No. of reflections	3311
No. of parameters	271
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.78, −0.56

Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1997), SHELXTL Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O8—H5···O5ⁱ	0.75	2.05	2.752 (6)	156.2
O8—H4···O2ⁱⁱ	0.86	2.03	2.865 (5)	162.9
O7—H7···O3ⁱⁱⁱ	0.78	2.59	3.269 (6)	147.2
O7—H7···O1ⁱⁱⁱ	0.78	2.22	2.966 (5)	160.0
O7—H6···N5^iv	0.99	2.47	3.420 (6)	161.7
O7—H6···O6^iv	0.99	2.45	3.227 (6)	135.0
O7—H6···O4^iv	0.99	1.83	2.802 (6)	167.4

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

Acknowledgements

This project was supported by the Natural Science Foundation of Shandong Province of China (grant No. ZR2009BL002).

References

Bruker (1997). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Li, H. L. (2009). Acta Cryst. E65, m1280. Web of Science CSD CrossRef IUCr Journals Google Scholar
Sheldrick, G. M. (1996). SADABS. University of Gottingen, Germany. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Xie, L. M., Meng, L. & Shi, J. M. (2009). Acta Cryst. E65, m1279. Web of Science CSD CrossRef IUCr Journals Google Scholar

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