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The title compound, [Ni(C3H10N2)2(H2O)2](C6H6NO3S)2, contains alternating layers of sulfanilate anions and di­aqua­bis(1,3-propane­di­amine)­nickel(II) cations. The Ni atom lies on an inversion centre and is hexacoordinated by the 1,3-propane­di­amine ligands, which function as N,N′-bidentate ligands, and the water mol­ecules, which are in a trans arrangement. The sulfanilate anions are arranged in layers, with the sulfonate and amine groups directed towards opposite sides of the layer. The structure is stabilized by a network of hydrogen bonding between the O and N atoms of the sulfanilate anions, the water mol­ecules, and the N atoms of the 1,3-propane­di­amine ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270102009897/de1184sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270102009897/de1184Isup2.hkl
Contains datablock I

CCDC reference: 192956

Comment top

Layered compounds have been of great interest in both academic research and industrial applications because of their possible use as ion exchangers and intercalation materials (Clearfield, 1988). In particular, synthetic compounds such as the metal phosphates have been extensively studied as a new family of layered materials (Alberti, 1996). Most commonly, these layered compounds contain covalent metal-oxygen-nonmetal (Si or P) frameworks. In recent years, the metal organosulfonate compounds have been studied as a new family of layered materials by Squattrito et al. (Kosnic et al., 1992; Benedetto et al., 1997). In our group, research has focused on the development of new layered and porous materials, using weaker metal-sulfonate interactions and the chelating behaviour of diamine ligands, such as ethylenediamine or 1,2-propanediamine (Kim & Lee, 2001). In this paper, we report the preparation and crystal structure of the nickel(II) sulfanilate complex with the 1,3-propanediamine ligand, (I). \sch

As shown in Fig. 1, the NiII atom of cation of (I) rests on a crystallographic inversion centre, and is hexacoordinated by the O atoms of two water molecules in a trans arrangement and by the amine N atoms of two 1,3-propanediamine ligands at the equatorial positions. It is suggested that the trans geometry is favoured when the amine ligand is more bulky. Thus, the coordination environment of Ni in (I) shows a slightly distorted octahedron, similar to the previously reported nickel(II)-1,3-propanediamine-thiocyanate system (Moore & Squattrito, 1999).

The six-membered chelate rings of the 1,3-propanediamine ligands are in the stable chair conformation [Ni1—N10—C11—C12 - 55.7 (2) and Ni1—N20—C13—C12 51.9 (2)°]. As listed in Table 1, the Ni—N distances range from 2.100 (1) to 2.113 (1) Å and the Ni—O distance is 2.136 (1) Å. The intra-ligand N—Ni—N angle is 92.39 (6)°, while the inter-ligand N—Ni—N angle 87.61 (6)°. The N—Ni—O angles are in the range 88.80 (6)–91.20 (6)°. The bond distances and angles of the sulfanilate anion are consistent with those reported previously (Shakeri & Haussuhl, 1992).

As shown in Fig. 2, the packing diagram of (I) reveals a layered structure, with dicationic diaquabis(1,3-propanediamine)nickel(II) [Ni{NH2(CH2)3NH2}2(H2O)2]2+ layers and anionic sulfanilate NH2C6H4SO3- layers that stack along the a axis. Neighbouring sulfanilate anions within a layer have the amine and sulfonate groups oriented towards opposite sides of the layer. In addition, they are slightly slanted towards the c axis.

It is evident that there may be a ππ interaction between the sulfanilate anions (Janiak, 2000). Such ππ interactions provide important non-covalent intermolecular forces similar to hydrogen bonding, because they can contribute to the formation of the crystal structure of a metal complex from building blocks with aromatic moieties. This anion packing arrangement is also observed in another metal sulfanilate complex (Bats, 1977). However, there is no direct bonding between the NiII atom and the sulfonate O or amine N atoms of the anion. On the other hand, the CuII cation of [Cu(NH2C6H4SO3)2(H2O)2]·2H2O and the MnII cation of [Mn(NH2C6H4SO3)2(H2O)2] are coordinated to the sulfonate O and amine N atoms of the sulfanilate anions (Gunderman et al., 1996). The NdIII cation of [Nd(NH2C6H4SO3)2(H2O)7](NH2C6H4SO3)·H2O is directly coordinated to the sulfonate O atoms of two sulfanilate anions and uncoordinated to one sulfanilate anion (Starynowicz, 1992). Therefore, the title NiII sulfanilate compound, (I), is quite different in structure from the previously reported CuII, MnII and NdIII sulfanilate complexes.

As listed in Table 2, the coordinated water molecules in the NiII cations and the sulfonate O and N atoms of the sulfanilate anions are linked together by hydrogen bonds (O1W—H1WB···O2, O1W—H1WA···N1, N1—H1A···O1 and N1—H1B···O2) along the [010] axis. These hydrogen-bond chains are cross-linked in the (110) plane by the NdiamineH···Osulfonate (N10—H10A···O1, N10—H10B···O2 and N20—H20B···O3) hydrogen-bonding interactions formed between the amine H atoms of the 1,3-propanediamine ligands and the sulfonate O atoms of the sulfanilate anions. Therefore, all the hydrogen bonds are formed by contacts between cations and anions, and the crystal structure is reinforced by further hydrogen bonds Involving which atoms?. This layer structure, with extended hydrogen-bonding interactions between metal-ligated cations and unligated anions, is also observed in calcium naphthionate octahydrate (Brown et al., 1984) and diamino-bipyridine metal complexes (Janiak et al., 1999).

Experimental top

NiCl2·6H2O (2.38 g) was mixed with sulfanilic acid (1.90 g) in water (50 ml). To this solution, 1,3-propanediamine (1.5 ml) was added dropwise. The resulting solution was filtered and the filtrate was kept in a refrigerator at 278 K. Blue block crystals of (I) suitable for X-ray analysis were obtained after a few weeks (yield 70%). Analysis calculated for C18H36N6O8S2Ni: C 36.81, H 6.18, N 14.31, O 21.79, S 10.92, Ni 9.99%; found: C 36.77, H 6.22, N 14.32, O 21.03, S 10.85, Ni 10.18%.

Refinement top

Water H atoms were refined freely. All other H atoms were treated as riding, with N—H = 0.86–0.90 Å and C—H = 0.93–0.97 Å. Is this added text correct?

Computing details top

Data collection: XSCANS (Siemens, 1996); cell refinement: XSCANS; data reduction: SHELXTL (Siemens, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976) and SHELXTL; software used to prepare material for publication: SHELXTL.

Figures top
[Figure 1] Fig. 1. A view of the molecule of (I) with the atom-labelling scheme. Displacement ellipsoids are drawn at the 30% probability level and H atoms are shown as small spheres of arbitrary radii.
[Figure 2] Fig. 2. A perspective view of the unit cell of (I) along the b axis; hydrogen bonds are shown by broken lines.
Diaquabis(1,3-propanediamine-κ2N,N')nickel(II) bis(sulfanilate) top
Crystal data top
[Ni(C3H10N2)2(H2O)2](C6H6NO3S)2F(000) = 620
Mr = 587.36Dx = 1.524 Mg m3
Dm = 1.52 Mg m3
Dm measured by flotation in mesitylene-bromoform
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 8.6079 (12) ÅCell parameters from 54 reflections
b = 8.9177 (11) Åθ = 3.5–12.5°
c = 16.717 (3) ŵ = 0.98 mm1
β = 93.841 (13)°T = 293 K
V = 1280.3 (3) Å3Block, blue
Z = 20.50 × 0.41 × 0.32 mm
Data collection top
Siemens P4
diffractometer
2766 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.027
Graphite monochromatorθmax = 27.5°, θmin = 2.4°
ω/2θ scansh = 111
Absorption correction: empirical (using intensity measurements)
(North et al., 1968)
k = 111
Tmin = 0.604, Tmax = 0.732l = 2121
3949 measured reflections3 standard reflections every 97 reflections
2932 independent reflections intensity decay: none
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)] = 0.030H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.084 w = 1/[σ2(Fo2) + (0.0411P)2 + 0.5564P]
where P = (Fo2 + 2Fc2)/3
S = 1.06(Δ/σ)max < 0.001
2932 reflectionsΔρmax = 0.41 e Å3
169 parametersΔρmin = 0.44 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.080 (3)
Crystal data top
[Ni(C3H10N2)2(H2O)2](C6H6NO3S)2V = 1280.3 (3) Å3
Mr = 587.36Z = 2
Monoclinic, P21/cMo Kα radiation
a = 8.6079 (12) ŵ = 0.98 mm1
b = 8.9177 (11) ÅT = 293 K
c = 16.717 (3) Å0.50 × 0.41 × 0.32 mm
β = 93.841 (13)°
Data collection top
Siemens P4
diffractometer
2766 reflections with I > 2σ(I)
Absorption correction: empirical (using intensity measurements)
(North et al., 1968)
Rint = 0.027
Tmin = 0.604, Tmax = 0.7323 standard reflections every 97 reflections
3949 measured reflections intensity decay: none
2932 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0300 restraints
wR(F2) = 0.084H atoms treated by a mixture of independent and constrained refinement
S = 1.06Δρmax = 0.41 e Å3
2932 reflectionsΔρmin = 0.44 e Å3
169 parameters
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
Ni10.50000.50000.00000.02678 (12)
O1W0.64728 (17)0.44675 (16)0.10403 (8)0.0401 (3)
H1WA0.646 (4)0.495 (3)0.146 (2)0.067 (9)*
H1WB0.639 (3)0.363 (4)0.1222 (16)0.069 (9)*
N100.35586 (17)0.31640 (16)0.02160 (9)0.0358 (3)
H10A0.36490.24980.01830.043*
H10B0.39330.27210.06730.043*
C110.1889 (2)0.3451 (2)0.02847 (13)0.0432 (4)
H11A0.13790.25190.04120.052*
H11B0.14330.37990.02280.052*
C120.1589 (3)0.4599 (3)0.09195 (14)0.0489 (5)
H12A0.22050.43410.14070.059*
H12B0.05010.45500.10340.059*
C130.1971 (2)0.6197 (2)0.06876 (12)0.0431 (4)
H13A0.14730.64120.01620.052*
H13B0.15460.68820.10680.052*
N200.36613 (17)0.64655 (17)0.06699 (9)0.0367 (3)
H20A0.40700.64530.11800.044*
H20B0.37910.73990.04810.044*
S10.69591 (5)0.03898 (5)0.10808 (2)0.03117 (13)
O10.65184 (17)0.11253 (15)0.12870 (9)0.0459 (3)
O20.59833 (15)0.15130 (15)0.14451 (8)0.0415 (3)
O30.70337 (17)0.05997 (18)0.02269 (8)0.0468 (3)
C10.88643 (19)0.06886 (18)0.15185 (9)0.0304 (3)
C20.9124 (2)0.1606 (2)0.21812 (11)0.0391 (4)
H2A0.82880.20810.23990.047*
C31.0614 (2)0.1822 (2)0.25222 (11)0.0399 (4)
H3A1.07700.24340.29710.048*
C41.1881 (2)0.11358 (18)0.22019 (9)0.0315 (3)
C51.1618 (2)0.02138 (19)0.15309 (11)0.0345 (4)
H5A1.24520.02580.13100.041*
C61.0128 (2)0.00019 (18)0.11942 (10)0.0335 (4)
H6A0.99670.06150.07460.040*
N11.33816 (17)0.13562 (18)0.25594 (9)0.0380 (3)
H1A1.35180.19160.29770.046*
H1B1.41670.09320.23610.046*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.02931 (17)0.01929 (17)0.03119 (17)0.00093 (9)0.00198 (11)0.00145 (9)
O1W0.0525 (8)0.0293 (7)0.0367 (7)0.0032 (6)0.0102 (6)0.0003 (5)
N100.0367 (7)0.0240 (7)0.0460 (8)0.0013 (5)0.0025 (6)0.0006 (6)
C110.0364 (9)0.0325 (9)0.0605 (11)0.0045 (7)0.0016 (8)0.0076 (8)
C120.0462 (11)0.0439 (11)0.0584 (12)0.0016 (9)0.0174 (9)0.0107 (9)
C130.0406 (9)0.0354 (9)0.0543 (11)0.0069 (7)0.0114 (8)0.0028 (8)
N200.0399 (8)0.0290 (7)0.0411 (7)0.0042 (6)0.0008 (6)0.0051 (6)
S10.0361 (2)0.0233 (2)0.0339 (2)0.00114 (15)0.00062 (15)0.00176 (14)
O10.0535 (8)0.0268 (7)0.0557 (8)0.0072 (6)0.0075 (6)0.0068 (6)
O20.0374 (6)0.0341 (7)0.0535 (7)0.0054 (5)0.0056 (5)0.0025 (6)
O30.0532 (8)0.0524 (9)0.0341 (6)0.0025 (7)0.0021 (6)0.0041 (6)
C10.0358 (8)0.0241 (7)0.0314 (7)0.0009 (6)0.0035 (6)0.0006 (6)
C20.0394 (9)0.0395 (10)0.0389 (8)0.0048 (7)0.0078 (7)0.0101 (7)
C30.0433 (9)0.0403 (9)0.0362 (8)0.0007 (8)0.0037 (7)0.0135 (7)
C40.0382 (8)0.0264 (8)0.0300 (7)0.0009 (6)0.0034 (6)0.0034 (6)
C50.0388 (9)0.0307 (8)0.0346 (8)0.0051 (7)0.0079 (7)0.0032 (6)
C60.0431 (9)0.0268 (8)0.0309 (8)0.0024 (6)0.0040 (7)0.0051 (6)
N10.0373 (7)0.0381 (8)0.0385 (7)0.0001 (6)0.0018 (6)0.0025 (6)
Geometric parameters (Å, º) top
Ni1—N10i2.1002 (14)N20—H20A0.9000
Ni1—N102.1002 (14)N20—H20B0.9000
Ni1—N20i2.1125 (14)S1—O31.4454 (13)
Ni1—N202.1125 (14)S1—O11.4512 (13)
Ni1—O1Wi2.1358 (13)S1—O21.4656 (13)
Ni1—O1W2.1358 (13)S1—C11.7706 (17)
O1W—H1WA0.83 (3)C1—C21.383 (2)
O1W—H1WB0.81 (3)C1—C61.391 (2)
N10—C111.472 (2)C2—C31.382 (3)
N10—H10A0.9000C2—H2A0.9300
N10—H10B0.9000C3—C41.389 (2)
C11—C121.509 (3)C3—H3A0.9300
C11—H11A0.9700C4—C51.397 (2)
C11—H11B0.9700C4—N11.400 (2)
C12—C131.519 (3)C5—C61.379 (3)
C12—H12A0.9700C5—H5A0.9300
C12—H12B0.9700C6—H6A0.9300
C13—N201.477 (2)N1—H1A0.8600
C13—H13A0.9700N1—H1B0.8600
C13—H13B0.9700
N10i—Ni1—N10180.0C12—C13—H13A109.0
N10i—Ni1—N20i92.39 (6)N20—C13—H13B109.0
N10—Ni1—N20i87.61 (6)C12—C13—H13B109.0
N10i—Ni1—N2087.61 (6)H13A—C13—H13B107.8
N10—Ni1—N2092.39 (6)C13—N20—Ni1118.91 (12)
N20i—Ni1—N20180.00 (7)C13—N20—H20A107.6
N10i—Ni1—O1Wi90.69 (6)Ni1—N20—H20A107.6
N10—Ni1—O1Wi89.31 (6)C13—N20—H20B107.6
N20i—Ni1—O1Wi91.20 (6)Ni1—N20—H20B107.6
N20—Ni1—O1Wi88.80 (6)H20A—N20—H20B107.0
N10i—Ni1—O1W89.31 (6)O3—S1—O1112.63 (9)
N10—Ni1—O1W90.69 (6)O3—S1—O2112.73 (9)
N20i—Ni1—O1W88.80 (6)O1—S1—O2111.80 (9)
N20—Ni1—O1W91.20 (6)O3—S1—C1106.70 (8)
O1Wi—Ni1—O1W180.00 (9)O1—S1—C1106.95 (8)
Ni1—O1W—H1WA123 (2)O2—S1—C1105.44 (8)
Ni1—O1W—H1WB117 (2)C2—C1—C6119.04 (16)
H1WA—O1W—H1WB99 (3)C2—C1—S1121.01 (13)
C11—N10—Ni1117.98 (11)C6—C1—S1119.95 (13)
C11—N10—H10A107.8C3—C2—C1120.56 (16)
Ni1—N10—H10A107.8C3—C2—H2A119.7
C11—N10—H10B107.8C1—C2—H2A119.7
Ni1—N10—H10B107.8C2—C3—C4120.72 (16)
H10A—N10—H10B107.1C2—C3—H3A119.6
N10—C11—C12112.73 (17)C4—C3—H3A119.6
N10—C11—H11A109.0C3—C4—C5118.63 (16)
C12—C11—H11A109.0C3—C4—N1119.96 (15)
N10—C11—H11B109.0C5—C4—N1121.40 (15)
C12—C11—H11B109.0C6—C5—C4120.44 (16)
H11A—C11—H11B107.8C6—C5—H5A119.8
C11—C12—C13114.02 (17)C4—C5—H5A119.8
C11—C12—H12A108.7C5—C6—C1120.61 (15)
C13—C12—H12A108.7C5—C6—H6A119.7
C11—C12—H12B108.7C1—C6—H6A119.7
C13—C12—H12B108.7C4—N1—H1A120.0
H12A—C12—H12B107.6C4—N1—H1B120.0
N20—C13—C12112.79 (16)H1A—N1—H1B120.0
N20—C13—H13A109.0
N20i—Ni1—N10—C11146.82 (14)O2—S1—C1—C212.05 (17)
N20—Ni1—N10—C1133.18 (14)O3—S1—C1—C647.69 (16)
O1Wi—Ni1—N10—C1155.59 (14)O1—S1—C1—C673.07 (15)
O1W—Ni1—N10—C11124.41 (14)O2—S1—C1—C6167.79 (13)
Ni1—N10—C11—C1255.74 (19)C6—C1—C2—C30.7 (3)
N10—C11—C12—C1373.2 (2)S1—C1—C2—C3179.47 (15)
C11—C12—C13—N2070.8 (2)C1—C2—C3—C40.7 (3)
C12—C13—N20—Ni151.9 (2)C2—C3—C4—C50.4 (3)
N10i—Ni1—N20—C13148.30 (13)C2—C3—C4—N1179.42 (17)
N10—Ni1—N20—C1331.70 (13)C3—C4—C5—C60.2 (3)
O1Wi—Ni1—N20—C1357.56 (13)N1—C4—C5—C6179.22 (16)
O1W—Ni1—N20—C13122.44 (13)C4—C5—C6—C10.3 (3)
O3—S1—C1—C2132.15 (15)C2—C1—C6—C50.5 (3)
O1—S1—C1—C2107.09 (16)S1—C1—C6—C5179.66 (13)
Symmetry code: (i) x+1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···N1ii0.83 (3)2.06 (3)2.880 (2)172 (3)
O1W—H1WB···O20.81 (3)1.96 (3)2.760 (2)168 (3)
N10—H10A···O1iii0.902.213.098 (2)168
N10—H10B···O20.902.373.189 (2)151
N20—H20B···O3i0.902.233.055 (2)152
N1—H1A···O1ii0.862.142.958 (2)159
N1—H1B···O2iv0.862.323.011 (2)138
Symmetry codes: (i) x+1, y+1, z; (ii) x+2, y+1/2, z+1/2; (iii) x+1, y, z; (iv) x+1, y, z.

Experimental details

Crystal data
Chemical formula[Ni(C3H10N2)2(H2O)2](C6H6NO3S)2
Mr587.36
Crystal system, space groupMonoclinic, P21/c
Temperature (K)293
a, b, c (Å)8.6079 (12), 8.9177 (11), 16.717 (3)
β (°) 93.841 (13)
V3)1280.3 (3)
Z2
Radiation typeMo Kα
µ (mm1)0.98
Crystal size (mm)0.50 × 0.41 × 0.32
Data collection
DiffractometerSiemens P4
diffractometer
Absorption correctionEmpirical (using intensity measurements)
(North et al., 1968)
Tmin, Tmax0.604, 0.732
No. of measured, independent and
observed [I > 2σ(I)] reflections
3949, 2932, 2766
Rint0.027
(sin θ/λ)max1)0.650
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.030, 0.084, 1.06
No. of reflections2932
No. of parameters169
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.41, 0.44

Computer programs: XSCANS (Siemens, 1996), XSCANS, SHELXTL (Siemens, 1997), SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), ORTEPII (Johnson, 1976) and SHELXTL, SHELXTL.

Selected geometric parameters (Å, º) top
Ni1—N102.1002 (14)S1—O11.4512 (13)
Ni1—N202.1125 (14)S1—O21.4656 (13)
Ni1—O1W2.1358 (13)S1—C11.7706 (17)
S1—O31.4454 (13)
N10—Ni1—N2092.39 (6)O1—S1—O2111.80 (9)
N10—Ni1—O1W90.69 (6)O3—S1—C1106.70 (8)
N20—Ni1—O1W91.20 (6)O1—S1—C1106.95 (8)
O3—S1—O1112.63 (9)O2—S1—C1105.44 (8)
O3—S1—O2112.73 (9)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···N1i0.83 (3)2.06 (3)2.880 (2)172 (3)
O1W—H1WB···O20.81 (3)1.96 (3)2.760 (2)168 (3)
N10—H10A···O1ii0.902.213.098 (2)168
N10—H10B···O20.902.373.189 (2)151
N20—H20B···O3iii0.902.233.055 (2)152
N1—H1A···O1i0.862.142.958 (2)159
N1—H1B···O2iv0.862.323.011 (2)138
Symmetry codes: (i) x+2, y+1/2, z+1/2; (ii) x+1, y, z; (iii) x+1, y+1, z; (iv) x+1, y, z.
 

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