Poly[[aqua­zinc(II)]-μ₃-imidazole-4,5-dicarboxyl­ato]

In the title coordination polymer, [Zn(C₅H₂N₂O₄)(H₂O)]_n, each Zn^II atom is six-coordinated by one N atom [Zn—N = 2.250 (7) Å] and four O atoms [Zn—O = 2.289 (6)–2.435 (6) Å] from three different HIDC ligands (H₃IDC = imidazole-4,5-dicarboxylic acid), and one water mol­ecule [Zn—O = 2.311 (6) Å] in a highly distorted octahedral geometry. In the crystal structure, a three-dimensional supra­molecular network is constructed via hydrogen-bonding inter­actions involving the water mol­ecules, uncoordinated imidazole N atom and carboxyl­ate O atoms.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.011 Å
• R factor = 0.056
• wR factor = 0.200
• Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        Zn1

Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         11
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Poly[[aquazinc(II)]-µ₃-imidazole-4,5-dicarboxylato]

Crystal data

[Zn(C5H2N2O4)(H2O)]	F(000) = 472
Mr = 237.49	Dx = 2.347 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 5192 reflections
a = 6.613 (3) Å	θ = 3.3–27.5°
b = 9.979 (4) Å	µ = 3.64 mm^−1
c = 10.582 (5) Å	T = 295 K
β = 105.748 (15)°	Prism, colourless
V = 672.2 (5) Å^3	0.32 × 0.24 × 0.18 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	1531 independent reflections
Radiation source: fine-focus sealed tube	1458 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.3°
ω scans	h = −8→8
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −12→12
Tmin = 0.369, Tmax = 0.520	l = −13→13
5206 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.056	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.200	H-atom parameters constrained
S = 1.09	w = 1/[σ^2(Fo^2) + (0.1448P)^2 + 3.7247P] where P = (Fo^2 + 2Fc^2)/3
1531 reflections	(Δ/σ)max < 0.001
118 parameters	Δρmax = 1.68 e Å^−3
0 restraints	Δρmin = −1.11 e Å^−3

Special details

Experimental. C,H & N analysis. Calc. for C₅H₄N₂O₅Zn: C 25.29, H 1.70, N 11.80%. Found: C 25.25, H 1.76, N 11.83%.

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 (Ų)

	x	y	z	Uiso*/Ueq
Zn1	0.61663 (9)	0.43030 (5)	0.16818 (5)	0.0123 (3)
O1	0.7545 (10)	0.2184 (6)	0.2700 (6)	0.0458 (13)
O2	0.9109 (10)	0.1189 (6)	0.4585 (5)	0.0428 (13)
O3	0.7780 (15)	0.3634 (8)	0.8081 (7)	0.067 (2)
O4	0.8167 (9)	0.1711 (6)	0.7106 (6)	0.0431 (13)
O1W	0.8856 (10)	0.3869 (8)	0.0729 (6)	0.0539 (16)
H1W1	0.8359	0.3661	−0.0042	0.065*
H1W2	0.9579	0.3251	0.1120	0.065*
N1	0.7413 (10)	0.4582 (7)	0.3865 (7)	0.0356 (13)
N2	0.7517 (10)	0.5113 (6)	0.5896 (6)	0.0352 (13)
H2	0.7488	0.5592	0.6566	0.042*
C1	0.8179 (11)	0.2195 (7)	0.3924 (7)	0.0331 (14)
C2	0.7825 (11)	0.3448 (7)	0.4611 (7)	0.0331 (14)
C3	0.7863 (11)	0.3764 (8)	0.5906 (8)	0.0334 (14)
C4	0.7963 (12)	0.2972 (8)	0.7133 (8)	0.0372 (15)
C5	0.7229 (12)	0.5570 (7)	0.4658 (8)	0.0346 (16)
H5	0.6941	0.6456	0.4400	0.041*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0192 (5)	0.0104 (4)	0.0059 (4)	−0.00201 (18)	0.0011 (3)	0.00240 (16)
O1	0.057 (4)	0.045 (3)	0.033 (3)	0.009 (3)	0.010 (3)	0.001 (2)
O2	0.053 (3)	0.033 (3)	0.038 (3)	0.008 (2)	0.005 (2)	0.001 (2)
O3	0.105 (6)	0.061 (4)	0.039 (3)	0.005 (4)	0.029 (4)	−0.003 (3)
O4	0.047 (3)	0.038 (3)	0.044 (3)	−0.001 (2)	0.014 (3)	0.008 (2)
O1W	0.045 (3)	0.077 (4)	0.040 (3)	0.006 (3)	0.012 (3)	0.004 (3)
N1	0.038 (3)	0.032 (3)	0.037 (3)	−0.001 (3)	0.012 (3)	0.003 (3)
N2	0.040 (3)	0.033 (3)	0.035 (3)	−0.004 (3)	0.014 (3)	−0.003 (2)
C1	0.034 (3)	0.035 (3)	0.032 (3)	0.003 (3)	0.011 (3)	0.002 (3)
C2	0.028 (3)	0.032 (3)	0.037 (4)	−0.001 (3)	0.004 (3)	−0.002 (3)
C3	0.029 (3)	0.033 (4)	0.037 (4)	0.002 (3)	0.008 (3)	0.000 (3)
C4	0.039 (4)	0.038 (4)	0.035 (4)	0.002 (3)	0.012 (3)	0.001 (3)
C5	0.032 (4)	0.031 (4)	0.039 (4)	−0.001 (3)	0.009 (3)	−0.001 (3)

Geometric parameters (Å, º)

Zn1—N1	2.250 (7)	O1W—H1W2	0.8200
Zn1—O2^i	2.289 (6)	N1—C5	1.321 (10)
Zn1—O1W	2.311 (6)	N1—C2	1.365 (10)
Zn1—O2^ii	2.319 (6)	N2—C5	1.351 (10)
Zn1—O4^ii	2.375 (6)	N2—C3	1.365 (10)
Zn1—O1	2.435 (6)	N2—H2	0.8600
O1—C1	1.248 (9)	C1—C2	1.497 (10)
O2—C1	1.281 (9)	C2—C3	1.399 (10)
O3—C4	1.234 (11)	C3—C4	1.507 (11)
O4—C4	1.267 (10)	C5—H5	0.9300
O1W—H1W1	0.8200
N1—Zn1—O2^i	116.6 (2)	H1W1—O1W—H1W2	109.5
N1—Zn1—O1W	111.1 (2)	C5—N1—C2	106.8 (7)
O2^i—Zn1—O1W	81.2 (3)	C5—N1—Zn1	132.3 (6)
N1—Zn1—O2^ii	164.8 (2)	C2—N1—Zn1	116.8 (5)
O2^i—Zn1—O2^ii	71.4 (2)	C5—N2—C3	108.6 (6)
O1W—Zn1—O2^ii	82.2 (2)	C5—N2—H2	125.7
N1—Zn1—O4^ii	87.2 (2)	C3—N2—H2	125.7
O2^i—Zn1—O4^ii	121.5 (2)	O1—C1—O2	122.4 (7)
O1W—Zn1—O4^ii	141.6 (2)	O1—C1—C2	117.3 (6)
O2^ii—Zn1—O4^ii	77.7 (2)	O2—C1—C2	120.3 (7)
N1—Zn1—O1	70.4 (2)	N1—C2—C3	109.1 (7)
O2^i—Zn1—O1	159.0 (2)	N1—C2—C1	116.4 (7)
O1W—Zn1—O1	77.9 (2)	C3—C2—C1	134.5 (7)
O2^ii—Zn1—O1	106.9 (2)	N2—C3—C2	104.9 (6)
O4^ii—Zn1—O1	77.2 (2)	N2—C3—C4	119.5 (7)
C1—O1—Zn1	115.6 (5)	C2—C3—C4	135.3 (7)
C1—O2—Zn1^iii	112.0 (5)	O3—C4—O4	125.8 (8)
C1—O2—Zn1^iv	139.3 (5)	O3—C4—C3	115.4 (8)
Zn1^iii—O2—Zn1^iv	108.6 (2)	O4—C4—C3	118.8 (7)
C4—O4—Zn1^iv	121.8 (5)	N1—C5—N2	110.6 (7)
Zn1—O1W—H1W1	109.5	N1—C5—H5	124.7
Zn1—O1W—H1W2	109.4	N2—C5—H5	124.7
N1—Zn1—O1—C1	3.8 (5)	Zn1—N1—C2—C3	−159.5 (5)
O2^i—Zn1—O1—C1	117.4 (7)	C5—N1—C2—C1	−177.8 (6)
O1W—Zn1—O1—C1	121.7 (6)	Zn1—N1—C2—C1	21.9 (8)
O2^ii—Zn1—O1—C1	−160.5 (5)	O1—C1—C2—N1	−18.4 (10)
O4^ii—Zn1—O1—C1	−87.8 (6)	O2—C1—C2—N1	161.3 (7)
O2^i—Zn1—N1—C5	33.7 (8)	O1—C1—C2—C3	163.5 (8)
O1W—Zn1—N1—C5	124.3 (7)	O2—C1—C2—C3	−16.9 (13)
O2^ii—Zn1—N1—C5	−85.4 (11)	C5—N2—C3—C2	1.6 (8)
O4^ii—Zn1—N1—C5	−90.4 (7)	C5—N2—C3—C4	−172.3 (7)
O1—Zn1—N1—C5	−167.8 (8)	N1—C2—C3—N2	−1.5 (8)
O2^i—Zn1—N1—C2	−172.1 (5)	C1—C2—C3—N2	176.7 (8)
O1W—Zn1—N1—C2	−81.6 (6)	N1—C2—C3—C4	171.0 (8)
O2^ii—Zn1—N1—C2	68.7 (11)	C1—C2—C3—C4	−10.7 (15)
O4^ii—Zn1—N1—C2	63.7 (5)	Zn1^iv—O4—C4—O3	−119.9 (9)
O1—Zn1—N1—C2	−13.7 (5)	Zn1^iv—O4—C4—C3	62.0 (9)
Zn1—O1—C1—O2	−173.8 (6)	N2—C3—C4—O3	−2.2 (11)
Zn1—O1—C1—C2	5.8 (9)	C2—C3—C4—O3	−173.9 (9)
Zn1^iii—O2—C1—O1	−11.9 (10)	N2—C3—C4—O4	176.1 (7)
Zn1^iv—O2—C1—O1	164.0 (6)	C2—C3—C4—O4	4.4 (13)
Zn1^iii—O2—C1—C2	168.5 (5)	C2—N1—C5—N2	0.2 (9)
Zn1^iv—O2—C1—C2	−15.6 (12)	Zn1—N1—C5—N2	156.3 (5)
C5—N1—C2—C3	0.8 (8)	C3—N2—C5—N1	−1.2 (9)

Symmetry codes: (i) −x+3/2, y+1/2, −z+1/2; (ii) x−1/2, −y+1/2, z−1/2; (iii) −x+3/2, y−1/2, −z+1/2; (iv) x+1/2, −y+1/2, z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O3^v	0.82	1.92	2.707 (9)	161
O1W—H1W2···O4^vi	0.82	2.32	2.886 (9)	127
N2—H2···O4^vii	0.86	1.93	2.782 (9)	169

Symmetry codes: (v) x, y, z−1; (vi) x+1/2, −y+1/2, z−1/2; (vii) −x+3/2, y+1/2, −z+3/2.