μ-Terephthalato-bis­[aqua­chloro(1,10-phenanthroline)copper(II)]

In the centrosymmetric title compound, [Cu₂(C₈H₄O₄)Cl₂(C₁₂H₈N₂)₂(H₂O)₂], each Cu atom is surrounded by an O atom from a terephthalate dianion, a water mol­ecule, a Cl atom and the N atoms from a 1,10-phenanthroline heterocycle in an octahedral arrangement. The terephthalate dianion, which functions as a bridge between two Cu atoms, lies on a special position of site symmetry.

Key indicators

• Single-crystal X-ray study
• T = 273 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.029
• wR factor = 0.076
• Data-to-parameter ratio = 12.5

checkCIF/PLATON results

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Computing details

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

µ-Terephthalato-bis[aquachloro(1,10-phenanthroline)copper(II)]

Crystal data

[Cu2(C8H4O4)Cl2(C12H8N2)2(H2O)2]	Z = 1
Mr = 758.55	F(000) = 384
Triclinic, P1	Dx = 1.710 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.6846 (10) Å	Cell parameters from 678 reflections
b = 9.7645 (11) Å	θ = 2.4–22.0°
c = 10.4676 (12) Å	µ = 1.68 mm^−1
α = 63.154 (2)°	T = 273 K
β = 68.579 (2)°	Prism, green
γ = 78.644 (2)°	0.40 × 0.31 × 0.28 mm
V = 736.74 (15) Å^3

Data collection

Bruker APEX area-detector diffractometer	2628 independent reflections
Radiation source: fine-focus sealed tube	2458 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.014
φ and ω scans	θmax = 25.2°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −10→10
Tmin = 0.545, Tmax = 0.632	k = −11→11
5423 measured reflections	l = −12→12

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.029	H-atom parameters constrained
wR(F^2) = 0.076	w = 1/[σ^2(Fo^2) + (0.043P)^2 + 0.2928P] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max = 0.001
2628 reflections	Δρmax = 0.32 e Å^−3
210 parameters	Δρmin = −0.29 e Å^−3
0 restraints	Extinction correction: SHELXTL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0009 (2)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.43734 (3)	0.71383 (3)	0.11959 (3)	0.03259 (12)
Cl1	0.55379 (7)	0.44824 (7)	0.22996 (6)	0.03937 (16)
O1	0.62490 (19)	0.8257 (2)	0.07777 (19)	0.0417 (4)
O2	0.8032 (2)	0.8133 (2)	−0.1341 (2)	0.0481 (5)
O3	0.50599 (19)	0.75379 (19)	−0.09812 (17)	0.0411 (4)
H3B	0.4859	0.6794	−0.1052	0.062*
H3	0.6033	0.7769	−0.1386	0.062*
N1	0.3192 (2)	0.7729 (2)	0.2951 (2)	0.0340 (4)
N2	0.2099 (2)	0.6428 (2)	0.1731 (2)	0.0300 (4)
C1	0.3807 (3)	0.8296 (3)	0.3590 (3)	0.0432 (6)
H1	0.4934	0.8470	0.3216	0.052*
C2	0.2821 (3)	0.8641 (3)	0.4806 (3)	0.0471 (6)
H2	0.3296	0.9026	0.5237	0.057*
C3	0.1168 (3)	0.8416 (3)	0.5364 (3)	0.0416 (6)
H3A	0.0505	0.8650	0.6171	0.050*
C4	0.0473 (3)	0.7824 (2)	0.4702 (2)	0.0351 (5)
C5	−0.1244 (3)	0.7483 (3)	0.5230 (3)	0.0412 (6)
H5	−0.1980	0.7731	0.6006	0.049*
C6	−0.1802 (3)	0.6808 (3)	0.4614 (3)	0.0402 (5)
H6	−0.2918	0.6598	0.4975	0.048*
C7	−0.0708 (3)	0.6408 (2)	0.3414 (2)	0.0325 (5)
C8	−0.1192 (3)	0.5628 (3)	0.2790 (3)	0.0381 (5)
H8	−0.2290	0.5380	0.3113	0.046*
C9	−0.0032 (3)	0.5239 (3)	0.1702 (3)	0.0392 (5)
H9	−0.0334	0.4692	0.1303	0.047*
C10	0.1603 (3)	0.5655 (3)	0.1187 (3)	0.0359 (5)
H10	0.2372	0.5385	0.0439	0.043*
C11	0.0956 (3)	0.6770 (2)	0.2853 (2)	0.0281 (4)
C12	0.1550 (3)	0.7483 (2)	0.3511 (2)	0.0296 (4)
C13	0.7632 (3)	0.8495 (2)	−0.0261 (2)	0.0324 (5)
C14	0.8857 (3)	0.9282 (2)	−0.0130 (2)	0.0295 (4)
C15	0.8351 (3)	1.0011 (2)	0.0840 (2)	0.0325 (5)
H15	0.7242	1.0022	0.1407	0.039*
C16	1.0519 (3)	0.9279 (2)	−0.0968 (2)	0.0328 (5)
H16	1.0874	0.8796	−0.1621	0.039*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.02356 (17)	0.04665 (19)	0.03506 (18)	−0.01165 (11)	−0.00056 (11)	−0.02593 (14)
Cl1	0.0326 (3)	0.0498 (3)	0.0447 (3)	−0.0055 (2)	−0.0096 (2)	−0.0276 (3)
O1	0.0287 (8)	0.0611 (10)	0.0458 (9)	−0.0197 (7)	0.0023 (7)	−0.0348 (8)
O2	0.0338 (9)	0.0768 (12)	0.0499 (10)	−0.0201 (8)	0.0012 (8)	−0.0440 (10)
O3	0.0345 (9)	0.0584 (10)	0.0393 (9)	−0.0166 (7)	−0.0026 (7)	−0.0290 (8)
N1	0.0299 (10)	0.0423 (10)	0.0347 (10)	−0.0081 (8)	−0.0039 (8)	−0.0223 (8)
N2	0.0261 (9)	0.0364 (9)	0.0299 (9)	−0.0072 (7)	−0.0047 (7)	−0.0166 (8)
C1	0.0395 (13)	0.0563 (15)	0.0445 (13)	−0.0128 (11)	−0.0092 (11)	−0.0287 (12)
C2	0.0558 (16)	0.0542 (15)	0.0455 (14)	−0.0073 (12)	−0.0158 (12)	−0.0307 (12)
C3	0.0513 (15)	0.0433 (13)	0.0327 (12)	−0.0010 (11)	−0.0080 (11)	−0.0223 (10)
C4	0.0385 (12)	0.0330 (11)	0.0301 (11)	−0.0001 (9)	−0.0066 (9)	−0.0139 (9)
C5	0.0346 (13)	0.0469 (13)	0.0325 (12)	0.0014 (10)	0.0010 (10)	−0.0186 (10)
C6	0.0244 (11)	0.0462 (13)	0.0379 (12)	−0.0023 (10)	−0.0005 (9)	−0.0140 (11)
C7	0.0268 (11)	0.0340 (11)	0.0306 (11)	−0.0039 (8)	−0.0079 (9)	−0.0081 (9)
C8	0.0283 (11)	0.0437 (13)	0.0386 (12)	−0.0119 (10)	−0.0100 (10)	−0.0103 (10)
C9	0.0423 (13)	0.0448 (13)	0.0369 (12)	−0.0158 (10)	−0.0135 (10)	−0.0158 (10)
C10	0.0374 (12)	0.0421 (12)	0.0332 (11)	−0.0099 (10)	−0.0066 (10)	−0.0199 (10)
C11	0.0267 (10)	0.0289 (10)	0.0266 (10)	−0.0033 (8)	−0.0060 (8)	−0.0106 (8)
C12	0.0293 (11)	0.0308 (11)	0.0279 (10)	−0.0039 (8)	−0.0055 (9)	−0.0130 (9)
C13	0.0276 (11)	0.0369 (11)	0.0358 (12)	−0.0081 (9)	−0.0059 (9)	−0.0181 (10)
C14	0.0278 (11)	0.0310 (11)	0.0310 (11)	−0.0069 (8)	−0.0071 (9)	−0.0134 (9)
C15	0.0237 (10)	0.0388 (12)	0.0359 (11)	−0.0072 (9)	−0.0019 (9)	−0.0199 (10)
C16	0.0306 (11)	0.0370 (11)	0.0353 (11)	−0.0078 (9)	−0.0045 (9)	−0.0208 (10)

Geometric parameters (Å, º)

Cu1—N1	2.0267 (18)	C4—C5	1.437 (3)
Cu1—N2	2.0187 (17)	C5—C6	1.350 (3)
Cu1—O1	1.9455 (15)	C5—H5	0.930
Cu1—O3	1.9992 (15)	C6—C7	1.435 (3)
Cu1—Cl1	2.4895 (7)	C6—H6	0.930
O1—C13	1.268 (3)	C7—C11	1.397 (3)
O2—C13	1.245 (3)	C7—C8	1.400 (3)
O3—H3B	0.820	C8—C9	1.363 (3)
O3—H3	0.820	C8—H8	0.930
N1—C1	1.324 (3)	C9—C10	1.394 (3)
N1—C12	1.354 (3)	C9—H9	0.930
N2—C10	1.333 (3)	C10—H10	0.930
N2—C11	1.359 (3)	C11—C12	1.434 (3)
C1—C2	1.394 (4)	C13—C14	1.505 (3)
C1—H1	0.930	C14—C16	1.389 (3)
C2—C3	1.359 (4)	C14—C15	1.390 (3)
C2—H2	0.930	C15—C16^i	1.382 (3)
C3—C4	1.409 (3)	C15—H15	0.930
C3—H3A	0.930	C16—C15^i	1.382 (3)
C4—C12	1.393 (3)	C16—H16	0.930
N1—Cu1—N2	81.46 (7)	C4—C5—H5	119.5
N1—Cu1—O1	87.57 (7)	C5—C6—C7	121.3 (2)
N1—Cu1—O3	152.70 (8)	C5—C6—H6	119.4
N1—Cu1—Cl1	105.83 (6)	C7—C6—H6	119.4
N2—Cu1—O1	165.59 (7)	C11—C7—C8	117.2 (2)
N2—Cu1—O3	95.41 (7)	C11—C7—C6	118.8 (2)
N2—Cu1—Cl1	93.72 (5)	C8—C7—C6	123.9 (2)
O1—Cu1—O3	90.06 (7)	C9—C8—C7	119.1 (2)
O1—Cu1—Cl1	98.27 (6)	C9—C8—H8	120.4
O3—Cu1—Cl1	101.43 (5)	C7—C8—H8	120.4
C13—O1—Cu1	130.41 (14)	C8—C9—C10	120.3 (2)
Cu1—O3—H3B	109.5	C8—C9—H9	119.9
Cu1—O3—H3	109.5	C10—C9—H9	119.9
H3B—O3—H3	114.0	N2—C10—C9	122.2 (2)
C1—N1—C12	118.11 (19)	N2—C10—H10	118.9
C1—N1—Cu1	129.07 (16)	C9—C10—H10	118.9
C12—N1—Cu1	112.83 (14)	N2—C11—C7	123.54 (19)
C10—N2—C11	117.55 (18)	N2—C11—C12	116.53 (18)
C10—N2—Cu1	129.69 (15)	C7—C11—C12	119.88 (19)
C11—N2—Cu1	112.72 (13)	N1—C12—C4	123.4 (2)
N1—C1—C2	122.1 (2)	N1—C12—C11	116.22 (18)
N1—C1—H1	118.9	C4—C12—C11	120.30 (19)
C2—C1—H1	118.9	O2—C13—O1	125.5 (2)
C3—C2—C1	120.2 (2)	O2—C13—C14	119.27 (19)
C3—C2—H2	119.9	O1—C13—C14	115.20 (19)
C1—C2—H2	119.9	C16—C14—C15	118.85 (19)
C2—C3—C4	119.0 (2)	C16—C14—C13	120.36 (19)
C2—C3—H3A	120.5	C15—C14—C13	120.78 (19)
C4—C3—H3A	120.5	C16^i—C15—C14	120.7 (2)
C12—C4—C3	117.1 (2)	C16^i—C15—H15	119.7
C12—C4—C5	118.8 (2)	C14—C15—H15	119.7
C3—C4—C5	124.1 (2)	C15^i—C16—C14	120.5 (2)
C6—C5—C4	120.9 (2)	C15^i—C16—H16	119.8
C6—C5—H5	119.5	C14—C16—H16	119.8

Symmetry code: (i) −x+2, −y+2, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3···O2	0.82	1.86	2.612 (2)	152
O3—H3B···Cl1^ii	0.82	2.31	3.0743 (16)	155

Symmetry code: (ii) −x+1, −y+1, −z.