Poly[diaqua­bis­(nitrato-κ2O,O′)bis­(1,10-phenanthroline-κ2N,N′)-μ3-succinato-dicadmium]

Li, H.-J.; Gao, Z.-Q.; Gu, J.-Z.

doi:10.1107/S1600536812025287

metal-organic compounds

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ISSN: 2056-9890

Volume 68| Part 7| July 2012| Page m899

https://doi.org/10.1107/S1600536812025287

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Poly[diaquabis(nitrato-κ²O,O′)bis(1,10-phenanthroline-κ²N,N′)-μ₃-succinato-dicadmium]

Hong-Jin Li,^a Zhu-Qing Gao ^a ^* and Jin-Zhong Gu ^b

^aSchool of Chemical and Biological Engineering, Taiyuan University of Science and Technology, Taiyuan 030021, People's Republic of China, and ^bCollege of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, People's Republic of China
^*Correspondence e-mail: zqgao2008@163.com

(Received 28 May 2012; accepted 4 June 2012; online 13 June 2012)

In the title coordination polymer, [Cd₂(C₄H₄O₄)(NO₃)₂(C₁₂H₈N₂)₂(H₂O)₂]_n, the Cd^II ion is seven-coordinated within a distorted pentagonal–bipyramidal O₅N₂ environment. The succinate anions, located on an inversion centre, adopt a bis-monodentate bridging mode, leading to the formation of rods along [100]. The rods are connected by O—H⋯O hydrogen bonds between the coordinating water molecules and nitrate O atoms of adjacent rods; the same type of hydrogen bonds are also observed between water and carboxylate O atoms within the rods. π–π stacking interactions with a minimum plane-to-plane separation of 3.462 (2) Å occur between phenanthroline ligands.

Related literature

For the structures and properties of other cadmium coordination compounds, see: Montney et al. (2007 ); Li et al. (2011 ).

Experimental

Crystal data

[Cd₂(C₄H₄O₄)(NO₃)₂(C₁₂H₈N₂)₂(H₂O)₂]
M_r = 861.33
Triclinic, $[P \overline 1]$
a = 7.7349 (13) Å
b = 9.4467 (16) Å
c = 11.2063 (18) Å
α = 102.284 (2)°
β = 106.059 (2)°
γ = 107.003 (2)°
V = 713.0 (2) Å³
Z = 1
Mo Kα radiation
μ = 1.57 mm⁻¹
T = 110 K
0.40 × 0.34 × 0.32 mm

Data collection

Bruker APEXII CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2008 ) T_min = 0.572, T_max = 0.633
5357 measured reflections
2617 independent reflections
2333 reflections with I > 2σ(I)
R_int = 0.021

Refinement

R[F² > 2σ(F²)] = 0.026
wR(F²) = 0.086
S = 1.10
2617 reflections
223 parameters
2 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.82 e Å⁻³
Δρ_min = −0.74 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1B⋯O3ⁱ	0.86 (1)	1.93 (1)	2.786 (5)	174 (5)
O1W—H1A⋯O2ⁱⁱ	0.86 (1)	1.88 (2)	2.716 (4)	166 (5)
Symmetry codes: (i) -x, -y+1, -z; (ii) x+1, y, z.

Data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006 ); software used to prepare material for publication: publCIF (Westrip, 2010 ).

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S1600536812025287/wm2640sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536812025287/wm2640Isup2.hkl

checkCIF report

Comment top

Cadmium(II) coordination compounds have been increasingly studied owing to their interesting physical and chemical properties (Montney et al., 2007; Li et al., 2011). In order to extend our knowledge in this field, we investigated the structure of the cadmium(II) title compound, [Cd₂(C₄H₄O₄)(H₂O)₂(C₁₂H₈N₂)₂(NO₃)₂], (I).

The asymmetric unit of (I) (Fig. 1) contains one Cd^II ion, half of a succinate anion, one nitrate anion, one coordinating water and one 1,10-phenanthroline ligand. The Cd^II cation is seven-coordinated by five O atoms from two succinate anions, one water molecule and a chelating nitrate anion, and two N atoms from a 1,10-phenanthroline molecule. The coordination geometry around Cd^II might be described as a distorted pentagonal bipyramid. The succinate anions adopt a bis-monodentate bridging coordination mode, generating rods along [100]. Adjacent rods are connected by O—H···O hydrogen bonds and aromatic π—π stacking interactions [minimum plane-to-plane separation of 3.462 (2) Å] to generate a three-dimensional network (Figs. 2,3).

The Cd–N and Cd–O bond lengths are 2.358 (4)–2.360 (4) Å and 2.253 (3)–2.511 (3) Å, respectively, which are comparable to those reported for other Cd(II)–O and Cd(II)–N donor complexes (Montney et al., 2007; Li et al., 2011).

Related literature top

For the structures and properties of other cadmium coordination compounds, see: Montney et al. (2007); Li et al. (2011).

Experimental top

A mixture of Cd(NO₃)₂^.4H₂O (0.155 g, 0.50 mmol), succinic acid (0.029 g,0.25 mmol), 1,10-phenanthroline (0.10 g, 0.5 mmol), NaOH (0.02 g,0.5 mmol), and water (10 ml) was stirred at room temperature for 15 min, and then sealed in a 25 ml Teflon-lined, stainless-steel Parr bomb. The bomb was heated at 433 K for 3 days. Upon cooling, the solution yielded single crystals of the title complex in ca 65% yield. Anal.Calcd for C₁₄H₁₂N₃O₆Cd: C,39.04; H, 2.81; N, 9.76. Found: C, 38.73; H, 3.14; N, 9.63.

Structure description top

For the structures and properties of other cadmium coordination compounds, see: Montney et al. (2007); Li et al. (2011).

Computing details top

Data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures top

	Fig. 1. The asymmetric unit of the structure of (I) with displacement ellipsoids drawn at the 30% probability level.
	Fig. 2. View approximately along the b axis, showing the rods parallel to [100] in the title complex. The green dashed lines represent π—π stacking interactions.
	Fig. 3. View along the c axis, showing the three-dimensional supramolecular network. Blue dashed lines represent O—H···O hydrogen bonds.

Poly[diaquabis(nitrato-κ²O,O')bis(1,10-phenanthroline- κ²N,N')-µ₃-succinato-dicadmium] top

Crystal data top

[Cd₂(C₄H₄O₄)(NO₃)₂(C₁₂H₈N₂)₂(H₂O)₂]	Z = 1
M_r = 861.33	F(000) = 426
Triclinic, P1	D_x = 2.006 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.7349 (13) Å	Cell parameters from 4041 reflections
b = 9.4467 (16) Å	θ = 2.4–25.5°
c = 11.2063 (18) Å	µ = 1.57 mm⁻¹
α = 102.284 (2)°	T = 110 K
β = 106.059 (2)°	Block, colorless
γ = 107.003 (2)°	0.40 × 0.34 × 0.32 mm
V = 713.0 (2) Å³

Data collection top

Bruker APEXII CCD diffractometer	2617 independent reflections
Radiation source: fine-focus sealed tube	2333 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.021
φ and ω scans	θ_max = 25.5°, θ_min = 2.0°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −9→9
T_min = 0.572, T_max = 0.633	k = −11→11
5357 measured reflections	l = −13→13

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)] = 0.026	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.086	H atoms treated by a mixture of independent and constrained refinement
S = 1.10	w = 1/[σ²(F_o²) + (0.0381P)² + 3.2233P] where P = (F_o² + 2F_c²)/3
2617 reflections	(Δ/σ)_max = 0.001
223 parameters	Δρ_max = 0.82 e Å⁻³
2 restraints	Δρ_min = −0.74 e Å⁻³

Crystal data top

[Cd₂(C₄H₄O₄)(NO₃)₂(C₁₂H₈N₂)₂(H₂O)₂]	γ = 107.003 (2)°
M_r = 861.33	V = 713.0 (2) Å³
Triclinic, P1	Z = 1
a = 7.7349 (13) Å	Mo Kα radiation
b = 9.4467 (16) Å	µ = 1.57 mm⁻¹
c = 11.2063 (18) Å	T = 110 K
α = 102.284 (2)°	0.40 × 0.34 × 0.32 mm
β = 106.059 (2)°

Data collection top

Bruker APEXII CCD diffractometer	2617 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2008)	2333 reflections with I > 2σ(I)
T_min = 0.572, T_max = 0.633	R_int = 0.021
5357 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.026	2 restraints
wR(F²) = 0.086	H atoms treated by a mixture of independent and constrained refinement
S = 1.10	Δρ_max = 0.82 e Å⁻³
2617 reflections	Δρ_min = −0.74 e Å⁻³
223 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
Cd1	0.04544 (4)	0.84510 (4)	0.07477 (3)	0.01071 (12)
N2	0.2174 (5)	1.0166 (4)	0.2915 (4)	0.0132 (8)
N1	−0.0501 (5)	0.7203 (4)	0.2200 (4)	0.0142 (8)
C5	−0.1372 (7)	0.5878 (6)	0.4074 (5)	0.0177 (10)
H5	−0.1662	0.5412	0.4702	0.021*
C14	0.3403 (6)	1.1629 (5)	0.3271 (4)	0.0153 (9)
H14	0.3565	1.2070	0.2604	0.018*
C3	−0.1898 (7)	0.5807 (5)	0.1841 (5)	0.0174 (10)
H3	−0.2601	0.5262	0.0933	0.021*
C13	0.4480 (7)	1.2563 (5)	0.4588 (5)	0.0178 (10)
H13	0.5356	1.3604	0.4803	0.021*
C6	0.0091 (7)	0.7368 (6)	0.4475 (4)	0.0155 (9)
C7	0.0472 (6)	0.7983 (5)	0.3497 (4)	0.0123 (9)
C11	0.1893 (6)	0.9555 (5)	0.3877 (4)	0.0131 (9)
C8	0.1133 (7)	0.8288 (6)	0.5828 (4)	0.0180 (10)
H8	0.0885	0.7863	0.6487	0.022*
C9	0.2449 (7)	0.9734 (6)	0.6180 (5)	0.0200 (10)
H9	0.3107	1.0318	0.7084	0.024*
C10	0.2890 (6)	1.0423 (5)	0.5221 (4)	0.0141 (9)
C12	0.4230 (7)	1.1927 (5)	0.5559 (5)	0.0187 (10)
H12	0.4973	1.2515	0.6454	0.022*
C4	−0.2371 (7)	0.5112 (6)	0.2757 (5)	0.0197 (10)
H4	−0.3380	0.4114	0.2467	0.024*
O1W	0.2864 (5)	0.7375 (4)	0.1138 (3)	0.0147 (7)
O4	0.0112 (4)	0.7484 (4)	−0.1567 (3)	0.0166 (7)
O3	−0.1556 (5)	0.5788 (4)	−0.0899 (3)	0.0193 (7)
N3	−0.1132 (5)	0.6148 (4)	−0.1844 (4)	0.0129 (8)
O5	−0.1930 (5)	0.5236 (4)	−0.2976 (3)	0.0226 (8)
O1	−0.1906 (4)	0.9255 (4)	−0.0170 (3)	0.0141 (6)
O2	−0.3962 (5)	0.7674 (4)	0.0468 (3)	0.0204 (7)
C1	−0.3553 (6)	0.8680 (5)	−0.0059 (4)	0.0103 (8)
C2	−0.5043 (6)	0.9368 (5)	−0.0573 (4)	0.0118 (9)
H2A	−0.6357	0.8539	−0.0978	0.014*
H2B	−0.4758	0.9823	−0.1247	0.014*
H1B	0.238 (7)	0.6402 (19)	0.106 (5)	0.018*
H1A	0.373 (5)	0.736 (6)	0.080 (5)	0.018*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.01089 (18)	0.01093 (18)	0.00981 (18)	0.00348 (12)	0.00347 (12)	0.00352 (12)
N2	0.0124 (18)	0.016 (2)	0.0127 (18)	0.0055 (16)	0.0053 (15)	0.0070 (15)
N1	0.0144 (19)	0.0113 (19)	0.0161 (19)	0.0050 (15)	0.0048 (15)	0.0032 (15)
C5	0.023 (3)	0.019 (2)	0.020 (2)	0.010 (2)	0.014 (2)	0.012 (2)
C14	0.014 (2)	0.020 (2)	0.015 (2)	0.0075 (19)	0.0068 (18)	0.0064 (18)
C3	0.019 (2)	0.012 (2)	0.019 (2)	0.0028 (19)	0.0079 (19)	0.0040 (18)
C13	0.015 (2)	0.007 (2)	0.026 (3)	−0.0007 (18)	0.008 (2)	0.0010 (19)
C6	0.020 (2)	0.021 (2)	0.016 (2)	0.013 (2)	0.0106 (19)	0.0131 (19)
C7	0.011 (2)	0.015 (2)	0.014 (2)	0.0058 (18)	0.0053 (17)	0.0076 (18)
C11	0.015 (2)	0.020 (2)	0.011 (2)	0.0110 (19)	0.0081 (17)	0.0057 (18)
C8	0.023 (2)	0.027 (3)	0.013 (2)	0.014 (2)	0.0093 (19)	0.012 (2)
C9	0.020 (2)	0.027 (3)	0.014 (2)	0.011 (2)	0.0046 (19)	0.006 (2)
C10	0.015 (2)	0.014 (2)	0.014 (2)	0.0082 (18)	0.0056 (18)	0.0013 (18)
C12	0.016 (2)	0.015 (2)	0.018 (2)	0.0037 (19)	0.0029 (19)	−0.0013 (19)
C4	0.019 (2)	0.017 (2)	0.023 (3)	0.006 (2)	0.011 (2)	0.003 (2)
O1W	0.0139 (16)	0.0115 (16)	0.0203 (17)	0.0042 (13)	0.0083 (13)	0.0062 (13)
O4	0.0154 (16)	0.0109 (16)	0.0195 (17)	−0.0002 (13)	0.0063 (13)	0.0044 (13)
O3	0.0243 (18)	0.0210 (18)	0.0138 (16)	0.0057 (15)	0.0113 (14)	0.0062 (14)
N3	0.0138 (19)	0.0103 (19)	0.0136 (19)	0.0047 (15)	0.0048 (15)	0.0019 (15)
O5	0.0228 (18)	0.0244 (19)	0.0096 (16)	0.0025 (15)	0.0019 (14)	−0.0015 (14)
O1	0.0081 (15)	0.0195 (17)	0.0137 (15)	0.0036 (13)	0.0037 (12)	0.0057 (13)
O2	0.0181 (17)	0.0206 (18)	0.036 (2)	0.0104 (14)	0.0169 (15)	0.0219 (16)
C1	0.015 (2)	0.006 (2)	0.011 (2)	0.0038 (17)	0.0065 (17)	0.0012 (16)
C2	0.011 (2)	0.011 (2)	0.015 (2)	0.0026 (17)	0.0047 (17)	0.0082 (18)

Geometric parameters (Å, º) top

Cd1—O1	2.253 (3)	C7—C11	1.453 (6)
Cd1—O1W	2.355 (3)	C11—C10	1.414 (6)
Cd1—N1	2.358 (4)	C8—C9	1.340 (7)
Cd1—N2	2.360 (4)	C8—H8	0.9500
Cd1—O1ⁱ	2.439 (3)	C9—C10	1.437 (7)
Cd1—O4	2.470 (3)	C9—H9	0.9500
Cd1—O3	2.511 (3)	C10—C12	1.389 (7)
N2—C14	1.327 (6)	C12—H12	0.9500
N2—C11	1.365 (6)	C4—H4	0.9500
N1—C3	1.330 (6)	O1W—H1B	0.859 (10)
N1—C7	1.355 (6)	O1W—H1A	0.859 (10)
C5—C4	1.374 (7)	O4—N3	1.254 (5)
C5—C6	1.407 (7)	O3—N3	1.275 (5)
C5—H5	0.9500	N3—O5	1.234 (5)
C14—C13	1.410 (6)	O1—C1	1.282 (5)
C14—H14	0.9500	O1—Cd1ⁱ	2.439 (3)
C3—C4	1.405 (7)	O2—C1	1.232 (5)
C3—H3	0.9500	C1—C2	1.521 (6)
C13—C12	1.381 (7)	C2—C2ⁱⁱ	1.528 (9)
C13—H13	0.9500	C2—H2A	0.9900
C6—C7	1.406 (6)	C2—H2B	0.9900
C6—C8	1.435 (7)

O1—Cd1—O1W	165.04 (11)	N1—C7—C6	122.8 (4)
O1—Cd1—N1	107.49 (12)	N1—C7—C11	117.9 (4)
O1W—Cd1—N1	83.07 (12)	C6—C7—C11	119.3 (4)
O1—Cd1—N2	107.06 (12)	N2—C11—C10	122.0 (4)
O1W—Cd1—N2	86.20 (12)	N2—C11—C7	118.5 (4)
N1—Cd1—N2	70.97 (13)	C10—C11—C7	119.4 (4)
O1—Cd1—O1ⁱ	71.54 (12)	C9—C8—C6	121.2 (4)
O1W—Cd1—O1ⁱ	103.94 (10)	C9—C8—H8	119.4
N1—Cd1—O1ⁱ	153.21 (12)	C6—C8—H8	119.4
N2—Cd1—O1ⁱ	83.58 (11)	C8—C9—C10	121.5 (4)
O1—Cd1—O4	81.10 (11)	C8—C9—H9	119.2
O1W—Cd1—O4	83.94 (11)	C10—C9—H9	119.2
N1—Cd1—O4	133.14 (12)	C12—C10—C11	118.3 (4)
N2—Cd1—O4	152.10 (12)	C12—C10—C9	122.7 (4)
O1ⁱ—Cd1—O4	73.64 (10)	C11—C10—C9	119.0 (4)
O1—Cd1—O3	87.96 (11)	C13—C12—C10	119.8 (4)
O1W—Cd1—O3	82.85 (11)	C13—C12—H12	120.1
N1—Cd1—O3	82.58 (12)	C10—C12—H12	120.1
N2—Cd1—O3	152.40 (12)	C5—C4—C3	119.9 (4)
O1ⁱ—Cd1—O3	123.65 (10)	C5—C4—H4	120.1
O4—Cd1—O3	51.17 (10)	C3—C4—H4	120.1
C14—N2—C11	118.1 (4)	Cd1—O1W—H1B	112 (4)
C14—N2—Cd1	126.2 (3)	Cd1—O1W—H1A	132 (4)
C11—N2—Cd1	115.7 (3)	H1B—O1W—H1A	99 (5)
C3—N1—C7	118.5 (4)	N3—O4—Cd1	97.2 (2)
C3—N1—Cd1	125.0 (3)	N3—O3—Cd1	94.7 (2)
C7—N1—Cd1	116.5 (3)	O5—N3—O4	121.9 (4)
C4—C5—C6	118.8 (4)	O5—N3—O3	121.5 (4)
C4—C5—H5	120.6	O4—N3—O3	116.6 (3)
C6—C5—H5	120.6	C1—O1—Cd1	117.6 (3)
N2—C14—C13	123.4 (4)	C1—O1—Cd1ⁱ	132.2 (3)
N2—C14—H14	118.3	Cd1—O1—Cd1ⁱ	108.46 (12)
C13—C14—H14	118.3	O2—C1—O1	124.8 (4)
N1—C3—C4	122.3 (4)	O2—C1—C2	119.1 (4)
N1—C3—H3	118.9	O1—C1—C2	116.0 (4)
C4—C3—H3	118.9	C1—C2—C2ⁱⁱ	108.6 (4)
C12—C13—C14	118.3 (4)	C1—C2—H2A	110.0
C12—C13—H13	120.8	C2ⁱⁱ—C2—H2A	110.0
C14—C13—H13	120.8	C1—C2—H2B	110.0
C7—C6—C5	117.9 (4)	C2ⁱⁱ—C2—H2B	110.0
C7—C6—C8	119.6 (4)	H2A—C2—H2B	108.4
C5—C6—C8	122.5 (4)

O1—Cd1—N2—C14	−73.4 (4)	C5—C6—C8—C9	−176.6 (5)
O1W—Cd1—N2—C14	99.5 (4)	C6—C8—C9—C10	−0.6 (7)
N1—Cd1—N2—C14	−176.5 (4)	N2—C11—C10—C12	−1.8 (6)
O1ⁱ—Cd1—N2—C14	−5.0 (3)	C7—C11—C10—C12	−179.5 (4)
O4—Cd1—N2—C14	30.1 (5)	N2—C11—C10—C9	176.9 (4)
O3—Cd1—N2—C14	166.2 (3)	C7—C11—C10—C9	−0.9 (6)
O1—Cd1—N2—C11	108.4 (3)	C8—C9—C10—C12	179.2 (4)
O1W—Cd1—N2—C11	−78.7 (3)	C8—C9—C10—C11	0.6 (7)
N1—Cd1—N2—C11	5.3 (3)	C14—C13—C12—C10	−2.4 (7)
O1ⁱ—Cd1—N2—C11	176.8 (3)	C11—C10—C12—C13	3.5 (7)
O4—Cd1—N2—C11	−148.1 (3)	C9—C10—C12—C13	−175.1 (4)
O3—Cd1—N2—C11	−12.0 (5)	C6—C5—C4—C3	1.2 (7)
O1—Cd1—N1—C3	72.5 (4)	N1—C3—C4—C5	−0.1 (7)
O1W—Cd1—N1—C3	−96.7 (4)	O1—Cd1—O4—N3	−91.1 (2)
N2—Cd1—N1—C3	175.0 (4)	O1W—Cd1—O4—N3	89.2 (2)
O1ⁱ—Cd1—N1—C3	156.0 (3)	N1—Cd1—O4—N3	14.6 (3)
O4—Cd1—N1—C3	−21.7 (4)	N2—Cd1—O4—N3	159.1 (3)
O3—Cd1—N1—C3	−13.0 (4)	O1ⁱ—Cd1—O4—N3	−164.3 (3)
O1—Cd1—N1—C7	−107.8 (3)	O3—Cd1—O4—N3	3.5 (2)
O1W—Cd1—N1—C7	83.1 (3)	O1—Cd1—O3—N3	76.8 (2)
N2—Cd1—N1—C7	−5.3 (3)	O1W—Cd1—O3—N3	−91.4 (2)
O1ⁱ—Cd1—N1—C7	−24.3 (5)	N1—Cd1—O3—N3	−175.3 (3)
O4—Cd1—N1—C7	158.0 (3)	N2—Cd1—O3—N3	−158.8 (3)
O3—Cd1—N1—C7	166.7 (3)	O1ⁱ—Cd1—O3—N3	10.6 (3)
C11—N2—C14—C13	2.3 (6)	O4—Cd1—O3—N3	−3.4 (2)
Cd1—N2—C14—C13	−175.8 (3)	Cd1—O4—N3—O5	172.9 (3)
C7—N1—C3—C4	−1.1 (7)	Cd1—O4—N3—O3	−6.0 (4)
Cd1—N1—C3—C4	178.6 (3)	Cd1—O3—N3—O5	−173.1 (3)
N2—C14—C13—C12	−0.6 (7)	Cd1—O3—N3—O4	5.9 (4)
C4—C5—C6—C7	−1.0 (7)	O1W—Cd1—O1—C1	118.5 (4)
C4—C5—C6—C8	176.5 (4)	N1—Cd1—O1—C1	−15.1 (3)
C3—N1—C7—C6	1.3 (6)	N2—Cd1—O1—C1	−90.0 (3)
Cd1—N1—C7—C6	−178.5 (3)	O1ⁱ—Cd1—O1—C1	−166.9 (4)
C3—N1—C7—C11	−175.4 (4)	O4—Cd1—O1—C1	117.4 (3)
Cd1—N1—C7—C11	4.8 (5)	O3—Cd1—O1—C1	66.4 (3)
C5—C6—C7—N1	−0.2 (7)	O1W—Cd1—O1—Cd1ⁱ	−74.6 (4)
C8—C6—C7—N1	−177.8 (4)	N1—Cd1—O1—Cd1ⁱ	151.83 (13)
C5—C6—C7—C11	176.4 (4)	N2—Cd1—O1—Cd1ⁱ	76.95 (14)
C8—C6—C7—C11	−1.1 (6)	O1ⁱ—Cd1—O1—Cd1ⁱ	0.0
C14—N2—C11—C10	−1.1 (6)	O4—Cd1—O1—Cd1ⁱ	−75.62 (12)
Cd1—N2—C11—C10	177.3 (3)	O3—Cd1—O1—Cd1ⁱ	−126.61 (12)
C14—N2—C11—C7	176.7 (4)	Cd1—O1—C1—O2	−2.9 (6)
Cd1—N2—C11—C7	−5.0 (5)	Cd1ⁱ—O1—C1—O2	−166.1 (3)
N1—C7—C11—N2	0.2 (6)	Cd1—O1—C1—C2	174.2 (3)
C6—C7—C11—N2	−176.7 (4)	Cd1ⁱ—O1—C1—C2	11.0 (5)
N1—C7—C11—C10	178.0 (4)	O2—C1—C2—C2ⁱⁱ	81.3 (6)
C6—C7—C11—C10	1.1 (6)	O1—C1—C2—C2ⁱⁱ	−96.0 (5)
C7—C6—C8—C9	0.8 (7)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1B···O3ⁱⁱⁱ	0.86 (1)	1.93 (1)	2.786 (5)	174 (5)
O1W—H1A···O2^iv	0.86 (1)	1.88 (2)	2.716 (4)	166 (5)

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

Experimental details

Crystal data
Chemical formula	[Cd₂(C₄H₄O₄)(NO₃)₂(C₁₂H₈N₂)₂(H₂O)₂]
M_r	861.33
Crystal system, space group	Triclinic, P1
Temperature (K)	110
a, b, c (Å)	7.7349 (13), 9.4467 (16), 11.2063 (18)
α, β, γ (°)	102.284 (2), 106.059 (2), 107.003 (2)
V (Å³)	713.0 (2)
Z	1
Radiation type	Mo Kα
µ (mm⁻¹)	1.57
Crystal size (mm)	0.40 × 0.34 × 0.32

Data collection
Diffractometer	Bruker APEXII CCD
Absorption correction	Multi-scan (SADABS; Bruker, 2008)
T_min, T_max	0.572, 0.633
No. of measured, independent and observed [I > 2σ(I)] reflections	5357, 2617, 2333
R_int	0.021
(sin θ/λ)_max (Å⁻¹)	0.606

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.026, 0.086, 1.10
No. of reflections	2617
No. of parameters	223
No. of restraints	2
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.82, −0.74

Computer programs: APEX2 (Bruker, 2008), SAINT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006), publCIF (Westrip, 2010).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1B···O3ⁱ	0.859 (10)	1.930 (12)	2.786 (5)	174 (5)
O1W—H1A···O2ⁱⁱ	0.859 (10)	1.875 (17)	2.716 (4)	166 (5)

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

Acknowledgements

This work was funded by Subject Team of Taiyuan University of Science and Technology.

References

Brandenburg, K. (2006). DIAMOND. Crystal Impact GbR, Bonn, Germany. Google Scholar
Bruker (2008). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Li, H.-J., Gao, Z.-Q. & Gu, J.-Z. (2011). Acta Cryst. E67, m919. Web of Science CSD CrossRef IUCr Journals Google Scholar
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Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920–925. Web of Science CrossRef CAS IUCr Journals Google Scholar

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