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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 \overline 1 site symmetry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804002107/cf6325sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804002107/cf6325Isup2.hkl
Contains datablock I

CCDC reference: 236015

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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No errors found in this datablock

Computing details top

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)] top
Crystal data top
[Cu2(C8H4O4)Cl2(C12H8N2)2(H2O)2]Z = 1
Mr = 758.55F(000) = 384
Triclinic, P1Dx = 1.710 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.6846 (10) ÅCell parameters from 678 reflections
b = 9.7645 (11) Åθ = 2.4–22.0°
c = 10.4676 (12) ŵ = 1.68 mm1
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) Å3
Data collection top
Bruker APEX area-detector
diffractometer
2628 independent reflections
Radiation source: fine-focus sealed tube2458 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.014
φ and ω scansθmax = 25.2°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1010
Tmin = 0.545, Tmax = 0.632k = 1111
5423 measured reflectionsl = 1212
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.029H-atom parameters constrained
wR(F2) = 0.076 w = 1/[σ2(Fo2) + (0.043P)2 + 0.2928P]
where P = (Fo2 + 2Fc2)/3
S = 1.09(Δ/σ)max = 0.001
2628 reflectionsΔρmax = 0.32 e Å3
210 parametersΔρmin = 0.29 e Å3
0 restraintsExtinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0009 (2)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.43734 (3)0.71383 (3)0.11959 (3)0.03259 (12)
Cl10.55379 (7)0.44824 (7)0.22996 (6)0.03937 (16)
O10.62490 (19)0.8257 (2)0.07777 (19)0.0417 (4)
O20.8032 (2)0.8133 (2)0.1341 (2)0.0481 (5)
O30.50599 (19)0.75379 (19)0.09812 (17)0.0411 (4)
H3B0.48590.67940.10520.062*
H30.60330.77690.13860.062*
N10.3192 (2)0.7729 (2)0.2951 (2)0.0340 (4)
N20.2099 (2)0.6428 (2)0.1731 (2)0.0300 (4)
C10.3807 (3)0.8296 (3)0.3590 (3)0.0432 (6)
H10.49340.84700.32160.052*
C20.2821 (3)0.8641 (3)0.4806 (3)0.0471 (6)
H20.32960.90260.52370.057*
C30.1168 (3)0.8416 (3)0.5364 (3)0.0416 (6)
H3A0.05050.86500.61710.050*
C40.0473 (3)0.7824 (2)0.4702 (2)0.0351 (5)
C50.1244 (3)0.7483 (3)0.5230 (3)0.0412 (6)
H50.19800.77310.60060.049*
C60.1802 (3)0.6808 (3)0.4614 (3)0.0402 (5)
H60.29180.65980.49750.048*
C70.0708 (3)0.6408 (2)0.3414 (2)0.0325 (5)
C80.1192 (3)0.5628 (3)0.2790 (3)0.0381 (5)
H80.22900.53800.31130.046*
C90.0032 (3)0.5239 (3)0.1702 (3)0.0392 (5)
H90.03340.46920.13030.047*
C100.1603 (3)0.5655 (3)0.1187 (3)0.0359 (5)
H100.23720.53850.04390.043*
C110.0956 (3)0.6770 (2)0.2853 (2)0.0281 (4)
C120.1550 (3)0.7483 (2)0.3511 (2)0.0296 (4)
C130.7632 (3)0.8495 (2)0.0261 (2)0.0324 (5)
C140.8857 (3)0.9282 (2)0.0130 (2)0.0295 (4)
C150.8351 (3)1.0011 (2)0.0840 (2)0.0325 (5)
H150.72421.00220.14070.039*
C161.0519 (3)0.9279 (2)0.0968 (2)0.0328 (5)
H161.08740.87960.16210.039*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.02356 (17)0.04665 (19)0.03506 (18)0.01165 (11)0.00056 (11)0.02593 (14)
Cl10.0326 (3)0.0498 (3)0.0447 (3)0.0055 (2)0.0096 (2)0.0276 (3)
O10.0287 (8)0.0611 (10)0.0458 (9)0.0197 (7)0.0023 (7)0.0348 (8)
O20.0338 (9)0.0768 (12)0.0499 (10)0.0201 (8)0.0012 (8)0.0440 (10)
O30.0345 (9)0.0584 (10)0.0393 (9)0.0166 (7)0.0026 (7)0.0290 (8)
N10.0299 (10)0.0423 (10)0.0347 (10)0.0081 (8)0.0039 (8)0.0223 (8)
N20.0261 (9)0.0364 (9)0.0299 (9)0.0072 (7)0.0047 (7)0.0166 (8)
C10.0395 (13)0.0563 (15)0.0445 (13)0.0128 (11)0.0092 (11)0.0287 (12)
C20.0558 (16)0.0542 (15)0.0455 (14)0.0073 (12)0.0158 (12)0.0307 (12)
C30.0513 (15)0.0433 (13)0.0327 (12)0.0010 (11)0.0080 (11)0.0223 (10)
C40.0385 (12)0.0330 (11)0.0301 (11)0.0001 (9)0.0066 (9)0.0139 (9)
C50.0346 (13)0.0469 (13)0.0325 (12)0.0014 (10)0.0010 (10)0.0186 (10)
C60.0244 (11)0.0462 (13)0.0379 (12)0.0023 (10)0.0005 (9)0.0140 (11)
C70.0268 (11)0.0340 (11)0.0306 (11)0.0039 (8)0.0079 (9)0.0081 (9)
C80.0283 (11)0.0437 (13)0.0386 (12)0.0119 (10)0.0100 (10)0.0103 (10)
C90.0423 (13)0.0448 (13)0.0369 (12)0.0158 (10)0.0135 (10)0.0158 (10)
C100.0374 (12)0.0421 (12)0.0332 (11)0.0099 (10)0.0066 (10)0.0199 (10)
C110.0267 (10)0.0289 (10)0.0266 (10)0.0033 (8)0.0060 (8)0.0106 (8)
C120.0293 (11)0.0308 (11)0.0279 (10)0.0039 (8)0.0055 (9)0.0130 (9)
C130.0276 (11)0.0369 (11)0.0358 (12)0.0081 (9)0.0059 (9)0.0181 (10)
C140.0278 (11)0.0310 (11)0.0310 (11)0.0069 (8)0.0071 (9)0.0134 (9)
C150.0237 (10)0.0388 (12)0.0359 (11)0.0072 (9)0.0019 (9)0.0199 (10)
C160.0306 (11)0.0370 (11)0.0353 (11)0.0078 (9)0.0045 (9)0.0208 (10)
Geometric parameters (Å, º) top
Cu1—N12.0267 (18)C4—C51.437 (3)
Cu1—N22.0187 (17)C5—C61.350 (3)
Cu1—O11.9455 (15)C5—H50.930
Cu1—O31.9992 (15)C6—C71.435 (3)
Cu1—Cl12.4895 (7)C6—H60.930
O1—C131.268 (3)C7—C111.397 (3)
O2—C131.245 (3)C7—C81.400 (3)
O3—H3B0.820C8—C91.363 (3)
O3—H30.820C8—H80.930
N1—C11.324 (3)C9—C101.394 (3)
N1—C121.354 (3)C9—H90.930
N2—C101.333 (3)C10—H100.930
N2—C111.359 (3)C11—C121.434 (3)
C1—C21.394 (4)C13—C141.505 (3)
C1—H10.930C14—C161.389 (3)
C2—C31.359 (4)C14—C151.390 (3)
C2—H20.930C15—C16i1.382 (3)
C3—C41.409 (3)C15—H150.930
C3—H3A0.930C16—C15i1.382 (3)
C4—C121.393 (3)C16—H160.930
N1—Cu1—N281.46 (7)C4—C5—H5119.5
N1—Cu1—O187.57 (7)C5—C6—C7121.3 (2)
N1—Cu1—O3152.70 (8)C5—C6—H6119.4
N1—Cu1—Cl1105.83 (6)C7—C6—H6119.4
N2—Cu1—O1165.59 (7)C11—C7—C8117.2 (2)
N2—Cu1—O395.41 (7)C11—C7—C6118.8 (2)
N2—Cu1—Cl193.72 (5)C8—C7—C6123.9 (2)
O1—Cu1—O390.06 (7)C9—C8—C7119.1 (2)
O1—Cu1—Cl198.27 (6)C9—C8—H8120.4
O3—Cu1—Cl1101.43 (5)C7—C8—H8120.4
C13—O1—Cu1130.41 (14)C8—C9—C10120.3 (2)
Cu1—O3—H3B109.5C8—C9—H9119.9
Cu1—O3—H3109.5C10—C9—H9119.9
H3B—O3—H3114.0N2—C10—C9122.2 (2)
C1—N1—C12118.11 (19)N2—C10—H10118.9
C1—N1—Cu1129.07 (16)C9—C10—H10118.9
C12—N1—Cu1112.83 (14)N2—C11—C7123.54 (19)
C10—N2—C11117.55 (18)N2—C11—C12116.53 (18)
C10—N2—Cu1129.69 (15)C7—C11—C12119.88 (19)
C11—N2—Cu1112.72 (13)N1—C12—C4123.4 (2)
N1—C1—C2122.1 (2)N1—C12—C11116.22 (18)
N1—C1—H1118.9C4—C12—C11120.30 (19)
C2—C1—H1118.9O2—C13—O1125.5 (2)
C3—C2—C1120.2 (2)O2—C13—C14119.27 (19)
C3—C2—H2119.9O1—C13—C14115.20 (19)
C1—C2—H2119.9C16—C14—C15118.85 (19)
C2—C3—C4119.0 (2)C16—C14—C13120.36 (19)
C2—C3—H3A120.5C15—C14—C13120.78 (19)
C4—C3—H3A120.5C16i—C15—C14120.7 (2)
C12—C4—C3117.1 (2)C16i—C15—H15119.7
C12—C4—C5118.8 (2)C14—C15—H15119.7
C3—C4—C5124.1 (2)C15i—C16—C14120.5 (2)
C6—C5—C4120.9 (2)C15i—C16—H16119.8
C6—C5—H5119.5C14—C16—H16119.8
Symmetry code: (i) x+2, y+2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3···O20.821.862.612 (2)152
O3—H3B···Cl1ii0.822.313.0743 (16)155
Symmetry code: (ii) x+1, y+1, z.
 

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