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Coordination polymers are constructed from two basic components, namely metal ions, or metal-ion clusters, and bridging organic ligands. Their structures may also contain other auxiliary components, such as blocking ligands, counter-ions and nonbonding guest or template mol­ecules. The choice or design of a suitable linker is essential. The new title zinc(II) coordination polymer, [Zn(C5H5NO3P)Cl]n, has been hydro­thermally synthesized and structurally characterized by single-crystal X-ray diffraction and vibrational spectroscopy (FT–IR and FT–Raman). Additionally, computational methods have been applied to derive quanti­tative information about inter­actions present in the solid state. The compound crystallizes in the monoclinic space group C2/c. The four-coordinated ZnII cation is in a distorted tetra­hedral environment, formed by three phospho­nate O atoms from three different (pyridin-1-ium-3-yl)phos­pho­nate ligands and one chloride anion. The ZnII ions are extended by phospho­nate ligands to generate a ladder chain along the [001] direction. Adjacent ladders are held together via N—H...O hydrogen bonds and offset face-to-face π–π stacking inter­actions, forming a three-dimensional supra­molecular network with channels. As calculated, the inter­action energy between the neighbouring ladders is −115.2 kJ mol−1. In turn, the cohesive energy evaluated per asymmetric unit-equivalent fragment of a polymeric chain in the crystal structure is −205.4 kJ mol−1. This latter value reflects the numerous hydrogen bonds stabilizing the three-dimensional packing of the coordination chains.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229617004478/ly3044sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617004478/ly3044Isup2.hkl
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229617004478/ly3044sup3.pdf
FT-IR and FT-Raman spectra and spectroscopic data for (1)

CCDC reference: 1524251

Computing details top

Data collection: CrysAlis CCD (Rigaku Oxford Diffraction, 2015); cell refinement: CrysAlis RED (Rigaku Oxford Diffraction, 2015); data reduction: CrysAlis RED (Rigaku Oxford Diffraction, 2015); program(s) used to solve structure: SHELXT (Sheldrick, 2015); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg & Putz, 2006); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015).

catena-Poly[chlorido[µ3-(pyridin-1-ium-3-yl)phosphonato-κ3O:O':O'']zinc(II)] top
Crystal data top
[Zn(C5H5NO3P)Cl]F(000) = 1024
Mr = 258.89Dx = 1.879 Mg m3
Dm = 1.87 Mg m3
Dm measured by floatation
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 15.260 (3) ÅCell parameters from 1525 reflections
b = 11.750 (2) Åθ = 3.1–28.0°
c = 10.334 (2) ŵ = 3.12 mm1
β = 99.04 (3)°T = 295 K
V = 1830.0 (7) Å3Parallelepiped, colourless
Z = 80.22 × 0.15 × 0.12 mm
Data collection top
Kuma KM-4-CCD
diffractometer
2323 independent reflections
Radiation source: fine-focus sealed tube1633 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.048
Detector resolution: 10.6249 pixels mm-1θmax = 29.3°, θmin = 3.1°
ω–scanh = 2020
Absorption correction: multi-scan
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
k = 1516
Tmin = 0.832, Tmax = 1.000l = 1412
11615 measured reflections
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)] = 0.035Hydrogen site location: mixed
wR(F2) = 0.071H atoms treated by a mixture of independent and constrained refinement
S = 1.00 w = 1/[σ2(Fo2) + (0.0321P)2]
where P = (Fo2 + 2Fc2)/3
2323 reflections(Δ/σ)max < 0.001
112 parametersΔρmax = 0.87 e Å3
0 restraintsΔρmin = 0.45 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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
Zn10.42687 (2)0.36427 (3)0.06577 (3)0.02247 (11)
P30.62388 (4)0.45705 (6)0.16647 (7)0.02085 (17)
Cl10.38814 (7)0.18155 (8)0.05663 (9)0.0508 (2)
O310.55492 (13)0.37996 (17)0.0913 (2)0.0310 (5)
O320.62312 (13)0.46205 (17)0.31321 (17)0.0282 (5)
O330.62269 (12)0.57743 (17)0.11052 (17)0.0270 (5)
N10.83978 (18)0.2531 (3)0.2128 (3)0.0389 (7)
H1N0.855 (2)0.195 (3)0.269 (3)0.047*
C20.7639 (2)0.3065 (3)0.2281 (3)0.0340 (7)
H20.73370.28400.29520.041*
C30.73016 (18)0.3943 (2)0.1455 (3)0.0240 (6)
C40.7781 (2)0.4265 (3)0.0482 (3)0.0352 (7)
H40.75760.48590.00810.042*
C50.8562 (2)0.3711 (3)0.0338 (3)0.0455 (9)
H50.88830.39250.03170.055*
C60.8861 (2)0.2815 (3)0.1206 (4)0.0455 (9)
H60.93810.24280.11260.055*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.02480 (18)0.02383 (19)0.01884 (17)0.00201 (15)0.00358 (12)0.00099 (15)
P30.0219 (4)0.0237 (4)0.0169 (4)0.0008 (3)0.0029 (3)0.0004 (3)
Cl10.0641 (6)0.0261 (5)0.0608 (6)0.0124 (4)0.0053 (5)0.0018 (4)
O310.0220 (10)0.0352 (13)0.0355 (12)0.0039 (9)0.0036 (9)0.0116 (10)
O320.0342 (11)0.0326 (12)0.0187 (10)0.0019 (9)0.0067 (8)0.0014 (9)
O330.0348 (11)0.0258 (11)0.0191 (10)0.0001 (9)0.0002 (9)0.0050 (9)
N10.0441 (17)0.0389 (18)0.0324 (16)0.0127 (14)0.0021 (13)0.0010 (13)
C20.0324 (17)0.0386 (19)0.0309 (17)0.0059 (15)0.0042 (14)0.0046 (15)
C30.0234 (14)0.0295 (17)0.0179 (13)0.0034 (12)0.0001 (11)0.0022 (12)
C40.0332 (17)0.039 (2)0.0344 (17)0.0022 (14)0.0076 (14)0.0026 (15)
C50.0397 (19)0.065 (3)0.0361 (19)0.0040 (18)0.0206 (16)0.0059 (18)
C60.0337 (19)0.055 (2)0.048 (2)0.0138 (17)0.0051 (17)0.0124 (19)
Geometric parameters (Å, º) top
Zn1—O311.9390 (19)N1—C21.348 (4)
Zn1—O32i1.9406 (19)N1—H1N0.91 (4)
Zn1—O33ii1.9817 (19)C2—C31.386 (4)
Zn1—Cl12.2249 (10)C2—H20.9300
P3—O311.508 (2)C3—C41.386 (4)
P3—O321.5195 (19)C4—C51.387 (4)
P3—O331.527 (2)C4—H40.9300
P3—C31.825 (3)C5—C61.411 (5)
O32—Zn1i1.9406 (19)C5—H50.9300
O33—Zn1ii1.9817 (19)C6—H60.9300
N1—C61.315 (4)
O31—Zn1—O32i110.24 (8)C2—N1—H1N115 (2)
O31—Zn1—O33ii108.85 (9)N1—C2—C3121.2 (3)
O32i—Zn1—O33ii104.83 (8)N1—C2—H2119.4
O31—Zn1—Cl1110.66 (7)C3—C2—H2119.4
O32i—Zn1—Cl1118.03 (7)C2—C3—C4117.6 (3)
O33ii—Zn1—Cl1103.54 (6)C2—C3—P3118.6 (2)
O31—P3—O32115.04 (12)C4—C3—P3123.8 (2)
O31—P3—O33113.29 (12)C3—C4—C5120.7 (3)
O32—P3—O33109.91 (12)C3—C4—H4119.7
O31—P3—C3104.92 (12)C5—C4—H4119.7
O32—P3—C3106.28 (12)C4—C5—C6118.6 (3)
O33—P3—C3106.68 (12)C4—C5—H5120.7
P3—O31—Zn1137.21 (13)C6—C5—H5120.7
P3—O32—Zn1i133.29 (13)N1—C6—C5119.6 (3)
P3—O33—Zn1ii130.42 (12)N1—C6—H6120.2
C6—N1—C2122.4 (3)C5—C6—H6120.2
C6—N1—H1N123 (2)
Symmetry codes: (i) x+1, y, z+1/2; (ii) x+1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C2—H2···Cl1i0.932.853.756 (3)164
N1—H1N···O33iii0.91 (4)1.85 (4)2.756 (4)175 (3)
C6—H6···O31iv0.932.573.134 (4)120
Symmetry codes: (i) x+1, y, z+1/2; (iii) x+3/2, y1/2, z+1/2; (iv) x+3/2, y+1/2, z.
The calculated cohesive and interaction energies for the crystal structure of compound (1) top
Calculated energyaEnergy per ASU (kJ mol-1)
Interaction energy of M1-115.4
Interaction energy of M220.2
Cohesive energy-205.4
Note: (a) the energy calculated per ASU-equivalent fragment of a polymeric chain in the crystal structure of (1)
 

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