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In the title coordination polymer, [Ni(C8H4O4)(C4H10N2)]n, the Ni(II) atom is situated on a C2 axis and is six-coordinated by two N atoms from two piperazine (pip) mol­ecules, four O atoms from two bidentate and chelating terephthalate (tp) anions, forming a distorted octa­hedron. Both pip and tp mol­ecules, which are centrosymmetric, bridge adjacent Ni(II) atoms, forming a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807009488/dn2128sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807009488/dn2128Isup2.hkl
Contains datablock I

CCDC reference: 642968

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C)= 0.003 Å
  • R factor = 0.027
  • wR factor = 0.075
  • Data-to-parameter ratio = 22.1

checkCIF/PLATON results

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Computing details top

Data collection: Collect Software (Nonius, 1998); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR2002 (Burla et al., 2003); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP for Windows (Farrugia, 1997) and CaRIne Crystallography (Boudias & Monceau, 1989); software used to prepare material for publication: WinGX publication routines (Farrugia, 1999).

(I) top
Crystal data top
C12H14N2NiO4F(000) = 640
Mr = 308.96Dx = 1.621 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 2043 reflections
a = 19.110 (9) Åθ = 0.4–26.7°
b = 6.814 (4) ŵ = 1.54 mm1
c = 10.319 (5) ÅT = 298 K
β = 109.61 (1)°Plate, green
V = 1265.8 (11) Å30.15 × 0.11 × 0.07 mm
Z = 4
Data collection top
Nonius Model? Diffractometer1919 independent reflections
Radiation source: fine-focus sealed tube1682 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.051
CCD scansθmax = 30.5°, θmin = 3.2°
Absorption correction: multi-scan
(SORTAV; Blessing, 1995)
h = 127
Tmin = 0.80, Tmax = 0.90k = 09
14181 measured reflectionsl = 1413
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.027Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.075H-atom parameters constrained
S = 1.10 w = 1/[σ2(Fo2) + (0.0247P)2 + 1.5176P]
where P = (Fo2 + 2Fc2)/3
1919 reflections(Δ/σ)max < 0.001
87 parametersΔρmax = 0.38 e Å3
0 restraintsΔρmin = 0.49 e Å3
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
xyzUiso*/Ueq
Ni10.00000.15182 (4)0.75000.01553 (10)
N20.00287 (8)0.3333 (2)0.90851 (14)0.0173 (3)
H20.02340.25650.95830.021*
O40.11030 (7)0.0922 (2)0.71243 (14)0.0270 (3)
O50.05640 (7)0.07574 (19)0.59159 (13)0.0242 (3)
C30.18409 (9)0.1479 (2)0.55928 (18)0.0195 (3)
C60.11281 (9)0.0383 (2)0.62415 (17)0.0190 (3)
C70.06797 (10)0.3998 (3)1.01166 (18)0.0226 (4)
H7A0.09240.49120.96870.027*
H7B0.10060.28781.04360.027*
C80.05515 (10)0.5016 (3)0.86644 (17)0.0206 (3)
H8A0.10230.45550.80330.025*
H8B0.03540.59710.81820.025*
C90.20301 (10)0.2158 (3)0.42510 (18)0.0232 (4)
H90.17170.19190.37470.028*
C100.23155 (10)0.1809 (3)0.63395 (19)0.0252 (4)
H100.21940.13370.72340.030*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.01490 (15)0.01485 (16)0.01648 (16)0.0000.00483 (11)0.000
N20.0192 (7)0.0173 (7)0.0151 (7)0.0004 (5)0.0055 (5)0.0016 (5)
O40.0208 (6)0.0305 (7)0.0312 (7)0.0080 (5)0.0106 (5)0.0149 (6)
O50.0188 (6)0.0248 (7)0.0295 (7)0.0037 (5)0.0090 (5)0.0099 (5)
C30.0165 (8)0.0196 (8)0.0218 (8)0.0024 (6)0.0056 (6)0.0035 (6)
C60.0174 (8)0.0197 (8)0.0192 (8)0.0042 (6)0.0053 (6)0.0030 (6)
C70.0183 (8)0.0261 (9)0.0218 (8)0.0005 (7)0.0046 (7)0.0055 (7)
C80.0216 (8)0.0207 (8)0.0166 (7)0.0010 (7)0.0028 (7)0.0020 (6)
C90.0203 (8)0.0281 (9)0.0240 (8)0.0064 (7)0.0112 (7)0.0044 (7)
C100.0223 (8)0.0337 (10)0.0201 (9)0.0074 (7)0.0079 (7)0.0085 (7)
Geometric parameters (Å, º) top
Ni1—O4i2.0519 (16)C3—C101.391 (2)
Ni1—O42.0519 (16)C3—C61.500 (2)
Ni1—N22.0659 (16)C7—C8ii1.517 (2)
Ni1—O52.2484 (15)C7—H7A0.9700
Ni1—C62.4765 (19)C7—H7B0.9700
N2—C71.484 (2)C8—H8A0.9700
N2—C81.487 (2)C8—H8B0.9700
N2—H20.9100C9—C10iii1.385 (3)
O4—C61.262 (2)C9—H90.9300
O5—C61.258 (2)C10—H100.9300
C3—C91.388 (2)
O4i—Ni1—O4157.15 (8)C10—C3—C6119.77 (16)
O4i—Ni1—N2105.52 (6)O5—C6—O4120.47 (15)
O4—Ni1—N288.26 (6)O5—C6—C3120.74 (15)
N2—Ni1—N2i106.46 (9)O4—C6—C3118.79 (15)
O4i—Ni1—O5102.25 (6)O5—C6—Ni164.72 (9)
O4—Ni1—O560.97 (5)O4—C6—Ni155.78 (9)
N2—Ni1—O5148.74 (5)C3—C6—Ni1174.23 (12)
N2—Ni1—O5i88.33 (7)N2—C7—C8ii111.57 (15)
O5—Ni1—O5i92.80 (8)N2—C7—H7A109.3
O4i—Ni1—C6130.83 (6)C8ii—C7—H7A109.3
O4—Ni1—C630.58 (5)N2—C7—H7B109.3
N2—Ni1—C6118.59 (6)C8ii—C7—H7B109.3
N2i—Ni1—C698.49 (6)H7A—C7—H7B108.0
O5—Ni1—C630.40 (5)N2—C8—C7ii112.29 (14)
O5i—Ni1—C698.11 (6)N2—C8—H8A109.1
C6—Ni1—C6i116.92 (9)C7ii—C8—H8A109.1
C7—N2—C8109.62 (13)N2—C8—H8B109.1
C7—N2—Ni1119.36 (11)C7ii—C8—H8B109.1
C8—N2—Ni1115.11 (10)H8A—C8—H8B107.9
C7—N2—H2103.5C10iii—C9—C3120.18 (16)
C8—N2—H2103.5C10iii—C9—H9119.9
Ni1—N2—H2103.5C3—C9—H9119.9
C6—O4—Ni193.65 (10)C9iii—C10—C3119.90 (16)
C6—O5—Ni184.87 (10)C9iii—C10—H10120.0
C9—C3—C10119.91 (16)C3—C10—H10120.0
C9—C3—C6120.33 (15)
Symmetry codes: (i) x, y, z+3/2; (ii) x, y+1, z+2; (iii) x1/2, y1/2, z+1.
 

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