Poly[(μ6-benzene-1,3,5-tri-carboxyl-ato-κ(6) O (1):O (1'):O (3):O (3'):O (5):O (5'))tris-(N,N-di-methyl-formamide-κO)tris-(μ3-formato-κ(3) O:O:O')trizinc(II)].

The asymmetric unit of the title compound, [Zn3(HCO2)3(C9H3O6)(C3H7NO)3] n , contains one Zn ion, one formate ligand, one N,N-di-methyl-formamide (DMF) ligand and one-third of a benzene-1,3,5-tri-carboxyl-ate (btc) ligand situated on a crystallographic 3 axis. Each Zn(II) atom is coordinated by one O atom from a DMF ligand, two O atoms from two btc ligands and three O atoms from three formate ligands in a distorted octa-hedral geometry. The Zn(II) atoms are connected by the formate and btc ligands, forming hexanuclear cores, which are linked by btc ligands, constructing a two-dimensional layered network along the ab plane.

Related literature

For general background to compounds with metal-organic frameworks, see: Eddaoudi et al. (2000 ▶)·The crystal structures of isotypic compounds with NiII and MgII were reported by Maniam & Stock (2011 ▶) and Yeh et al. (2010 ▶), respectively.

Experimental

Crystal data

[Zn3(HCO2)3(C9H3O6)(C3H7NO)3]

M = 757.56

Trigonal,

a = 13.8594 (17) Å

c = 8.0100 (14) Å

V = 1332.5 (4) Å3

Z = 2

Mo Kα radiation

μ = 2.76 mm−1

T = 153 K

0.10 × 0.02 × 0.02 mm

Data collection

Bruker SMART APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2003 ▶) T min = 0.770, T max = 0.947

7964 measured reflections

2027 independent reflections

1563 reflections with I > 2σ(I)

R int = 0.153

Refinement

R[F 2 > 2σ(F 2)] = 0.040

wR(F 2) = 0.089

S = 0.81

2027 reflections

127 parameters

H-atom parameters constrained

Δρmax = 0.72 e Å−3

Δρmin = −0.79 e Å−3

Data collection: SMART (Bruker, 1997 ▶); cell refinement: SAINT (Bruker, 1997 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: CrystalMaker (CrystalMaker, 2013 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536813028687/cv5429sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813028687/cv5429Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Zn3(HCO2)3(C9H3O6)(C3H7NO)3]	Dx = 1.888 Mg m−3
Mr = 757.56	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3	Cell parameters from 2269 reflections
Hall symbol: -P 3	θ = 2.4–28.2°
a = 13.8594 (17) Å	µ = 2.76 mm−1
c = 8.0100 (14) Å	T = 153 K
V = 1332.5 (4) Å3	Column, colorless
Z = 2	0.10 × 0.02 × 0.02 mm
F(000) = 768

Bruker SMART APEX CCD diffractometer	2027 independent reflections
Radiation source: fine-focus sealed tube	1563 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.153
phi and ω scans	θmax = 27.5°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	h = −17→17
Tmin = 0.770, Tmax = 0.947	k = −11→18
7964 measured reflections	l = −9→10

Refinement on F2	0 restraints
Least-squares matrix: full	0 constraints
R[F2 > 2σ(F2)] = 0.040	H-atom parameters constrained
wR(F2) = 0.089	w = 1/[σ2(Fo2) + (0.0317P)2 + 0.1686P] where P = (Fo2 + 2Fc2)/3
S = 0.81	(Δ/σ)max < 0.001
2027 reflections	Δρmax = 0.72 e Å−3
127 parameters	Δρmin = −0.79 e Å−3

Geometry. 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 > 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.

	x	y	z	Uiso*/Ueq
Zn1	0.01272 (3)	0.23313 (3)	0.39911 (5)	0.01217 (12)
O1	−0.25265 (17)	0.12229 (17)	0.4805 (3)	0.0160 (5)
O2	−0.10070 (17)	0.28429 (17)	0.4230 (3)	0.0149 (5)
O3	−0.05005 (17)	0.13366 (17)	0.6162 (3)	0.0140 (5)
O4	0.10436 (18)	0.19215 (19)	0.7680 (3)	0.0162 (5)
C1	−0.2019 (3)	0.2249 (2)	0.4582 (4)	0.0115 (6)
C2	−0.2697 (3)	0.2816 (2)	0.4691 (4)	0.0113 (6)
C3	−0.3856 (3)	0.2180 (3)	0.4700 (3)	0.0130 (7)
H3	−0.4213	0.1390	0.4712	0.016*
C4	0.0026 (3)	0.1477 (3)	0.7513 (4)	0.0140 (7)
H4	−0.0408	0.1214	0.8502	0.017*
O5	0.07684 (19)	0.32946 (18)	0.1759 (3)	0.0198 (5)
N1	0.0391 (2)	0.3985 (2)	−0.0540 (3)	0.0204 (6)
C5	0.0119 (3)	0.3253 (3)	0.0664 (4)	0.0203 (8)
H5	−0.0626	0.2651	0.0699	0.024*
C6	0.1529 (3)	0.4921 (3)	−0.0652 (5)	0.0286 (9)
H6A	0.1890	0.5051	0.0442	0.043*
H6B	0.1514	0.5590	−0.1003	0.043*
H6C	0.1948	0.4749	−0.1470	0.043*
C7	−0.0372 (3)	0.3837 (3)	−0.1897 (4)	0.0294 (9)
H7A	−0.1092	0.3163	−0.1697	0.044*
H7B	−0.0061	0.3762	−0.2956	0.044*
H7C	−0.0477	0.4485	−0.1951	0.044*

	U11	U22	U33	U12	U13	U23
Zn1	0.0082 (2)	0.0087 (2)	0.0197 (2)	0.00431 (16)	0.00015 (15)	0.00033 (15)
O1	0.0128 (12)	0.0101 (11)	0.0253 (13)	0.0060 (10)	−0.0020 (10)	0.0021 (10)
O2	0.0088 (11)	0.0097 (11)	0.0276 (12)	0.0056 (9)	0.0017 (10)	−0.0001 (10)
O3	0.0093 (11)	0.0117 (11)	0.0179 (11)	0.0029 (9)	−0.0024 (9)	0.0013 (9)
O4	0.0109 (12)	0.0182 (12)	0.0194 (12)	0.0072 (10)	−0.0014 (10)	−0.0016 (10)
C1	0.0109 (16)	0.0078 (15)	0.0143 (16)	0.0036 (13)	−0.0041 (13)	−0.0021 (13)
C2	0.0106 (15)	0.0107 (15)	0.0129 (15)	0.0056 (13)	−0.0010 (13)	0.0011 (13)
C3	0.0135 (16)	0.0102 (16)	0.0144 (16)	0.0053 (13)	0.0001 (13)	0.0008 (13)
C4	0.0128 (16)	0.0087 (15)	0.0205 (17)	0.0053 (14)	0.0010 (14)	−0.0004 (13)
O5	0.0162 (12)	0.0180 (12)	0.0221 (13)	0.0063 (11)	0.0026 (10)	0.0074 (10)
N1	0.0216 (16)	0.0224 (16)	0.0208 (15)	0.0137 (14)	−0.0002 (13)	0.0020 (13)
C5	0.0178 (18)	0.0160 (18)	0.027 (2)	0.0084 (15)	0.0040 (16)	0.0004 (15)
C6	0.029 (2)	0.028 (2)	0.028 (2)	0.0127 (18)	0.0057 (17)	0.0075 (17)
C7	0.036 (2)	0.038 (2)	0.0217 (19)	0.025 (2)	−0.0024 (18)	−0.0004 (17)

Zn1—O1i	2.028 (2)	C2—C3	1.394 (4)
Zn1—O2	2.031 (2)	C3—C2iv	1.380 (4)
Zn1—O4ii	2.105 (2)	C3—H3	0.9500
Zn1—O3i	2.108 (2)	C4—H4	0.9500
Zn1—O3	2.117 (2)	O5—C5	1.237 (4)
Zn1—O5	2.140 (2)	N1—C5	1.311 (4)
O1—C1	1.245 (3)	N1—C7	1.458 (4)
O1—Zn1ii	2.028 (2)	N1—C6	1.460 (5)
O2—C1	1.253 (4)	C5—H5	0.9500
O3—C4	1.265 (4)	C6—H6A	0.9800
O3—Zn1ii	2.108 (2)	C6—H6B	0.9800
O4—C4	1.232 (4)	C6—H6C	0.9800
O4—Zn1i	2.105 (2)	C7—H7A	0.9800
C1—C2	1.499 (4)	C7—H7B	0.9800
C2—C3iii	1.380 (4)	C7—H7C	0.9800
O1i—Zn1—O2	87.25 (9)	C3—C2—C1	119.7 (3)
O1i—Zn1—O4ii	168.88 (9)	C2iv—C3—C2	120.1 (3)
O2—Zn1—O4ii	93.23 (9)	C2iv—C3—H3	120.0
O1i—Zn1—O3i	90.61 (8)	C2—C3—H3	120.0
O2—Zn1—O3i	177.54 (9)	O4—C4—O3	126.7 (3)
O4ii—Zn1—O3i	89.09 (8)	O4—C4—H4	116.6
O1i—Zn1—O3	96.06 (9)	O3—C4—H4	116.6
O2—Zn1—O3	90.70 (8)	C5—O5—Zn1	119.8 (2)
O4ii—Zn1—O3	95.05 (8)	C5—N1—C7	122.1 (3)
O3i—Zn1—O3	88.32 (10)	C5—N1—C6	119.8 (3)
O1i—Zn1—O5	85.20 (9)	C7—N1—C6	117.7 (3)
O2—Zn1—O5	90.77 (9)	O5—C5—N1	124.4 (3)
O4ii—Zn1—O5	83.68 (8)	O5—C5—H5	117.8
O3i—Zn1—O5	90.26 (9)	N1—C5—H5	117.8
O3—Zn1—O5	178.11 (9)	N1—C6—H6A	109.5
C1—O1—Zn1ii	135.5 (2)	N1—C6—H6B	109.5
C1—O2—Zn1	126.83 (19)	H6A—C6—H6B	109.5
C4—O3—Zn1ii	120.2 (2)	N1—C6—H6C	109.5
C4—O3—Zn1	125.8 (2)	H6A—C6—H6C	109.5
Zn1ii—O3—Zn1	113.73 (10)	H6B—C6—H6C	109.5
C4—O4—Zn1i	132.5 (2)	N1—C7—H7A	109.5
O1—C1—O2	126.2 (3)	N1—C7—H7B	109.5
O1—C1—C2	116.5 (3)	H7A—C7—H7B	109.5
O2—C1—C2	117.3 (3)	N1—C7—H7C	109.5
C3iii—C2—C3	119.9 (3)	H7A—C7—H7C	109.5
C3iii—C2—C1	120.3 (3)	H7B—C7—H7C	109.5
Zn1ii—O1—C1—O2	42.6 (5)	C3iii—C2—C3—C2iv	1.0 (6)
Zn1ii—O1—C1—C2	−139.5 (2)	C1—C2—C3—C2iv	−175.8 (2)
Zn1—O2—C1—O1	−2.2 (5)	Zn1i—O4—C4—O3	−21.4 (5)
Zn1—O2—C1—C2	179.99 (19)	Zn1ii—O3—C4—O4	159.8 (3)
O1—C1—C2—C3iii	170.7 (3)	Zn1—O3—C4—O4	−26.7 (4)
O2—C1—C2—C3iii	−11.3 (4)	Zn1—O5—C5—N1	163.2 (2)
O1—C1—C2—C3	−12.5 (4)	C7—N1—C5—O5	173.5 (3)
O2—C1—C2—C3	165.5 (3)	C6—N1—C5—O5	0.5 (5)