Di-μ-benzoato-κO,O':O';κO:O,O'-bis-[(benzoato-κO,O')(1,10-phenanthroline-κN,N')cadmium].

The dinuclear title compound, [Cd(2)(C(7)H(5)O(2))(4)(C(12)H(8)N(2))(2)], lies on a crystallographic twofold axis. The Cd(II) ions are connected by two bridging benzoate anions and each ion is seven-coordinated by five O atoms from three benzoate ligands and by two N atoms from 1,10-phenanthroline. The benzoate ligands adopt two different coordination modes, acting as bidentate and bridging tridentate ligands. The discrete neutral mol-ecules further extend their structure into a three-dimensional supra-molecular framework by inter-molecular π-π [inter-planar distances of 3.392 (4) Å] and C-H⋯π stacking inter-actions [H-mean plane = 2.567 (4) and 2.781 (4) Å].

Related literature

For the structures and properties of cadmium compounds, see: Gu et al. (2007 ▶, 2011 ▶). For bond lengths and angles in related lead(II) compounds, see: Gu et al. (2011 ▶); Shi et al. (2008 ▶).

Experimental

Crystal data

[Cd2(C7H5O2)4(C12n class="Species">H8N2)2]

M = 1069.65

Monoclinic,

a = 21.90 (2) Å

b = 10.023 (11) Å

c = 20.52 (2) Å

β = 103.759 (10)°

V = 4376 (8) Å3

Z = 4

Mo Kα radiation

μ = 1.04 mm−1

T = 296 K

0.28 × 0.26 × 0.24 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2004 ▶) T min = 0.761, T max = 0.789

15316 measured reflections

4068 independent reflections

3002 reflections with I > 2σ(I)

R int = 0.037

Refinement

R[F 2 > 2σ(F 2)] = 0.040

wR(F 2) = 0.093

S = 1.12

4068 reflections

286 parameters

24 restraints

H-atom parameters constrained

Δρmax = 0.80 e Å−3

Δρmin = −0.62 e Å−3

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT (Bruker, 2004 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 2006 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811022185/zq2105sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811022185/zq2105Isup2.hkl

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

[Cd2(C7H5O2)4(C12H8N2)2]	Z = 4
Mr = 1069.65	F(000) = 2144
Monoclinic, C2/c	Dx = 1.624 Mg m−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 21.90 (2) Å	µ = 1.04 mm−1
b = 10.023 (11) Å	T = 296 K
c = 20.52 (2) Å	Block, colourless
β = 103.759 (10)°	0.28 × 0.26 × 0.24 mm
V = 4376 (8) Å3

Bruker APEXII CCD diffractometer	4068 independent reflections
Radiation source: fine-focus sealed tube	3002 reflections with I > 2σ(I)
graphite	Rint = 0.037
φ and ω scans	θmax = 25.5°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 1997)	h = −23→26
Tmin = 0.761, Tmax = 0.789	k = −12→12
15316 measured reflections	l = −24→24

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)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.093	H-atom parameters constrained
S = 1.12	w = 1/[σ2(Fo2) + (0.0278P)2 + 10.2493P] where P = (Fo2 + 2Fc2)/3
4068 reflections	(Δ/σ)max = 0.001
286 parameters	Δρmax = 0.80 e Å−3
24 restraints	Δρmin = −0.62 e Å−3

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.

	x	y	z	Uiso*/Ueq
C21	0.16729 (15)	0.0146 (4)	0.09716 (19)	0.0619 (13)
C22	0.1880 (2)	−0.1080 (4)	0.1257 (2)	0.104 (2)
H22	0.1688	−0.1463	0.1570	0.125*
C23	0.2374 (2)	−0.1733 (4)	0.1075 (3)	0.124 (3)
H23	0.2513	−0.2553	0.1266	0.149*
C24	0.26614 (18)	−0.1160 (6)	0.0608 (3)	0.119 (3)
H24	0.2992	−0.1597	0.0486	0.143*
C25	0.2454 (2)	0.0065 (6)	0.0322 (2)	0.149 (4)
H25	0.2646	0.0448	0.0009	0.179*
C26	0.1960 (2)	0.0718 (4)	0.0504 (2)	0.116 (3)
H26	0.1821	0.1539	0.0313	0.139*
Cd1	0.025400 (15)	0.20368 (3)	0.167828 (17)	0.05215 (13)
C1	−0.0718 (2)	0.3046 (6)	0.0284 (3)	0.0672 (13)
H1	−0.0786	0.2135	0.0217	0.081*
N2	−0.03302 (17)	0.3434 (4)	0.0840 (2)	0.0544 (9)
C5	−0.0233 (2)	0.4760 (4)	0.0932 (2)	0.0547 (12)
N1	0.04950 (18)	0.4302 (4)	0.1968 (2)	0.0561 (10)
C12	0.0894 (2)	0.4697 (6)	0.2513 (3)	0.0718 (15)
H12	0.1095	0.4058	0.2818	0.086*
C8	0.0312 (3)	0.6576 (5)	0.1634 (3)	0.0673 (15)
C6	−0.0421 (3)	0.7075 (6)	0.0599 (4)	0.0869 (18)
H6	−0.0627	0.7702	0.0290	0.104*
C10	0.0734 (3)	0.6964 (6)	0.2211 (4)	0.0846 (18)
H10	0.0818	0.7865	0.2296	0.102*
C11	0.1029 (3)	0.6042 (7)	0.2656 (3)	0.0856 (18)
H11	0.1316	0.6296	0.3047	0.103*
C4	−0.0541 (2)	0.5701 (5)	0.0467 (3)	0.0670 (14)
C7	−0.0023 (3)	0.7484 (6)	0.1148 (4)	0.090 (2)
H7	0.0041	0.8395	0.1221	0.107*
C9	0.0200 (2)	0.5181 (5)	0.1524 (3)	0.0563 (12)
C3	−0.0941 (3)	0.5224 (6)	−0.0112 (3)	0.0782 (16)
H3	−0.1147	0.5820	−0.0438	0.094*
C2	−0.1034 (2)	0.3905 (7)	−0.0209 (3)	0.0761 (15)
H2	−0.1303	0.3580	−0.0597	0.091*
O1	−0.06784 (16)	0.1836 (4)	0.21712 (17)	0.0731 (10)
C13	−0.0884 (2)	0.0905 (5)	0.1775 (3)	0.0584 (12)
O2	−0.06000 (17)	0.0531 (3)	0.1358 (2)	0.0846 (11)
O4	0.10958 (18)	0.2070 (4)	0.1074 (2)	0.0885 (12)
C20	0.1165 (2)	0.0874 (5)	0.1184 (3)	0.0603 (12)
O3	0.08360 (17)	0.0266 (4)	0.1500 (2)	0.0852 (11)
C14	−0.1497 (2)	0.0270 (6)	0.1776 (3)	0.0687 (14)
C15	−0.1692 (3)	−0.0831 (7)	0.1401 (4)	0.106 (2)
H15	−0.1437	−0.1201	0.1145	0.128*
C19	−0.1870 (3)	0.0794 (9)	0.2161 (3)	0.120 (3)
H19	−0.1735	0.1533	0.2430	0.144*
C17	−0.2647 (5)	−0.0860 (17)	0.1749 (7)	0.204 (9)
H17	−0.3045	−0.1215	0.1722	0.244*
C16	−0.2269 (5)	−0.1412 (11)	0.1396 (6)	0.171 (5)
H16	−0.2393	−0.2184	0.1148	0.205*
C18	−0.2449 (4)	0.0220 (14)	0.2148 (5)	0.181 (6)
H18	−0.2702	0.0571	0.2411	0.217*

	U11	U22	U33	U12	U13	U23
C21	0.049 (3)	0.066 (3)	0.072 (3)	0.001 (2)	0.016 (2)	−0.014 (3)
C22	0.086 (4)	0.078 (4)	0.163 (6)	0.021 (4)	0.060 (4)	0.003 (4)
C23	0.100 (5)	0.093 (5)	0.189 (8)	0.035 (4)	0.054 (5)	−0.006 (5)
C24	0.088 (5)	0.143 (7)	0.139 (7)	0.025 (5)	0.051 (5)	−0.037 (6)
C25	0.125 (7)	0.214 (10)	0.134 (7)	0.063 (7)	0.083 (5)	0.017 (7)
C26	0.106 (5)	0.157 (7)	0.102 (5)	0.042 (5)	0.060 (4)	0.023 (5)
Cd1	0.0478 (2)	0.04592 (19)	0.0689 (2)	0.00002 (17)	0.02607 (16)	−0.00061 (18)
C1	0.056 (3)	0.070 (3)	0.079 (4)	−0.006 (3)	0.025 (3)	−0.006 (3)
N2	0.049 (2)	0.052 (2)	0.069 (3)	−0.0022 (18)	0.027 (2)	−0.0026 (19)
C5	0.048 (3)	0.053 (3)	0.074 (3)	0.003 (2)	0.037 (3)	0.003 (3)
N1	0.050 (2)	0.057 (2)	0.068 (2)	−0.020 (2)	0.027 (2)	−0.019 (2)
C12	0.063 (3)	0.080 (4)	0.081 (4)	−0.018 (3)	0.034 (3)	−0.014 (3)
C8	0.072 (3)	0.044 (3)	0.103 (4)	−0.006 (3)	0.055 (3)	−0.009 (3)
C6	0.085 (4)	0.059 (4)	0.133 (6)	0.014 (3)	0.059 (4)	0.020 (4)
C10	0.095 (5)	0.062 (4)	0.114 (5)	−0.018 (4)	0.058 (4)	−0.027 (4)
C11	0.073 (4)	0.098 (5)	0.095 (4)	−0.035 (4)	0.039 (3)	−0.039 (4)
C4	0.059 (3)	0.063 (3)	0.094 (4)	0.007 (3)	0.047 (3)	0.011 (3)
C7	0.103 (5)	0.048 (3)	0.137 (6)	0.003 (3)	0.068 (5)	−0.003 (4)
C9	0.056 (3)	0.046 (3)	0.081 (4)	0.000 (2)	0.045 (3)	−0.004 (2)
C3	0.061 (4)	0.088 (4)	0.096 (4)	0.019 (3)	0.039 (3)	0.027 (4)
C2	0.057 (3)	0.101 (5)	0.070 (4)	0.001 (3)	0.015 (3)	0.007 (3)
O1	0.072 (2)	0.075 (2)	0.071 (2)	−0.0174 (19)	0.0138 (18)	−0.0037 (19)
C13	0.050 (3)	0.051 (3)	0.074 (3)	0.000 (2)	0.016 (3)	0.009 (3)
O2	0.072 (2)	0.061 (2)	0.133 (3)	−0.0092 (19)	0.049 (2)	−0.016 (2)
O4	0.088 (3)	0.075 (3)	0.117 (3)	0.027 (2)	0.054 (2)	0.019 (2)
C20	0.051 (3)	0.061 (3)	0.071 (3)	0.004 (3)	0.019 (2)	−0.011 (3)
O3	0.069 (2)	0.067 (2)	0.135 (3)	−0.0008 (19)	0.056 (2)	−0.009 (2)
C14	0.047 (3)	0.081 (4)	0.075 (3)	−0.011 (3)	0.010 (3)	0.018 (3)
C15	0.085 (5)	0.091 (5)	0.130 (6)	−0.035 (4)	−0.001 (4)	0.006 (4)
C19	0.060 (4)	0.207 (9)	0.099 (5)	−0.015 (5)	0.029 (4)	0.008 (5)
C17	0.084 (7)	0.311 (19)	0.182 (12)	−0.098 (10)	−0.036 (7)	0.124 (12)
C16	0.110 (8)	0.148 (8)	0.217 (13)	−0.077 (7)	−0.035 (7)	0.061 (8)
C18	0.060 (5)	0.363 (18)	0.126 (8)	−0.014 (7)	0.037 (5)	0.060 (9)

C21—C22	1.3900	C8—C7	1.418 (8)
C21—C26	1.3900	C8—C9	1.429 (7)
C21—C20	1.481 (5)	C6—C7	1.317 (9)
C22—C23	1.3900	C6—C4	1.416 (8)
C22—H22	0.9300	C6—H6	0.9300
C23—C24	1.3900	C10—C11	1.350 (8)
C23—H23	0.9300	C10—H10	0.9300
C24—C25	1.3900	C11—H11	0.9300
C24—H24	0.9300	C4—C3	1.384 (8)
C25—C26	1.3900	C7—H7	0.9300
C25—H25	0.9300	C3—C2	1.344 (8)
C26—H26	0.9300	C3—H3	0.9300
Cd1—O3	2.265 (4)	C2—H2	0.9300
Cd1—O1i	2.331 (4)	O1—C13	1.249 (6)
Cd1—N2	2.347 (4)	O1—Cd1i	2.331 (4)
Cd1—O2	2.371 (4)	C13—O2	1.230 (6)
Cd1—N1	2.375 (4)	C13—C14	1.486 (6)
Cd1—O4	2.454 (4)	O4—C20	1.223 (6)
Cd1—O1	2.493 (4)	C20—O3	1.237 (6)
C1—N2	1.309 (6)	C14—C15	1.355 (8)
C1—C2	1.383 (7)	C14—C19	1.368 (8)
C1—H1	0.9300	C15—C16	1.388 (10)
N2—C5	1.352 (6)	C15—H15	0.9300
C5—C4	1.396 (7)	C19—C18	1.387 (10)
C5—C9	1.416 (7)	C19—H19	0.9300
N1—C12	1.306 (6)	C17—C16	1.344 (18)
N1—C9	1.320 (6)	C17—C18	1.364 (18)
C12—C11	1.396 (8)	C17—H17	0.9300
C12—H12	0.9300	C16—H16	0.9300
C8—C10	1.374 (8)	C18—H18	0.9300
C22—C21—C26	120.0	C10—C8—C9	117.9 (6)
C22—C21—C20	120.3 (3)	C7—C8—C9	118.5 (6)
C26—C21—C20	119.6 (3)	C7—C6—C4	121.5 (6)
C22—C21—Cd1	116.71 (19)	C7—C6—H6	119.3
C26—C21—Cd1	123.19 (19)	C4—C6—H6	119.3
C21—C22—C23	120.0	C11—C10—C8	120.3 (6)
C21—C22—H22	120.0	C11—C10—H10	119.8
C23—C22—H22	120.0	C8—C10—H10	119.8
C24—C23—C22	120.0	C10—C11—C12	118.4 (6)
C24—C23—H23	120.0	C10—C11—H11	120.8
C22—C23—H23	120.0	C12—C11—H11	120.8
C25—C24—C23	120.0	C3—C4—C5	117.2 (5)
C25—C24—H24	120.0	C3—C4—C6	123.5 (6)
C23—C24—H24	120.0	C5—C4—C6	119.3 (6)
C24—C25—C26	120.0	C6—C7—C8	121.9 (6)
C24—C25—H25	120.0	C6—C7—H7	119.1
C26—C25—H25	120.0	C8—C7—H7	119.1
C25—C26—C21	120.0	N1—C9—C5	120.8 (4)
C25—C26—H26	120.0	N1—C9—C8	120.4 (5)
C21—C26—H26	120.0	C5—C9—C8	118.8 (5)
O3—Cd1—O1i	89.55 (14)	C2—C3—C4	120.6 (5)
O3—Cd1—N2	125.34 (15)	C2—C3—H3	119.7
O1i—Cd1—N2	144.12 (13)	C4—C3—H3	119.7
O3—Cd1—O2	83.90 (15)	C3—C2—C1	118.2 (6)
O1i—Cd1—O2	108.88 (14)	C3—C2—H2	120.9
N2—Cd1—O2	85.43 (15)	C1—C2—H2	120.9
O3—Cd1—N1	133.60 (14)	C13—O1—Cd1i	136.0 (3)
O1i—Cd1—N1	79.49 (14)	C13—O1—Cd1	90.0 (3)
N2—Cd1—N1	70.31 (15)	Cd1i—O1—Cd1	103.66 (14)
O2—Cd1—N1	142.34 (13)	O2—C13—O1	121.0 (5)
O3—Cd1—O4	53.83 (13)	O2—C13—C14	118.5 (5)
O1i—Cd1—O4	110.26 (15)	O1—C13—C14	120.4 (5)
N2—Cd1—O4	88.04 (14)	C13—O2—Cd1	96.3 (3)
O2—Cd1—O4	120.44 (15)	C20—O4—Cd1	88.2 (3)
N1—Cd1—O4	87.97 (13)	O4—C20—O3	121.2 (5)
O3—Cd1—O1	123.30 (13)	O4—C20—C21	119.9 (5)
O1i—Cd1—O1	75.51 (14)	O3—C20—C21	118.9 (5)
N2—Cd1—O1	89.38 (13)	C20—O3—Cd1	96.8 (3)
O2—Cd1—O1	52.60 (13)	C15—C14—C19	119.4 (6)
N1—Cd1—O1	97.48 (12)	C15—C14—C13	120.7 (6)
O4—Cd1—O1	172.80 (13)	C19—C14—C13	120.0 (6)
N2—C1—C2	124.1 (5)	C14—C15—C16	120.6 (9)
N2—C1—H1	117.9	C14—C15—H15	119.7
C2—C1—H1	117.9	C16—C15—H15	119.7
C1—N2—C5	117.5 (5)	C14—C19—C18	119.9 (9)
C1—N2—Cd1	126.1 (3)	C14—C19—H19	120.1
C5—N2—Cd1	116.4 (3)	C18—C19—H19	120.1
N2—C5—C4	122.3 (5)	C16—C17—C18	120.1 (10)
N2—C5—C9	117.6 (4)	C16—C17—H17	120.0
C4—C5—C9	120.1 (5)	C18—C17—H17	120.0
C12—N1—C9	120.5 (4)	C17—C16—C15	120.0 (12)
C12—N1—Cd1	124.6 (4)	C17—C16—H16	120.0
C9—N1—Cd1	114.9 (3)	C15—C16—H16	120.0
N1—C12—C11	122.5 (6)	C17—C18—C19	120.0 (10)
N1—C12—H12	118.7	C17—C18—H18	120.0
C11—C12—H12	118.7	C19—C18—H18	120.0
C10—C8—C7	123.6 (6)