Di­aqua­bis(5-carboxy-1H-imidazole-4-carboxyl­ato-κ²N³,O⁴)­zinc(II)

In the title complex, [Zn(H₂IDC)₂(H₂O)₂] (where H₂IDC⁻ is the 5-carboxy-1H-imidazole-4-carboxyl­ate monoanion, C₅H₃N₂O₄), the Zn^II atom is located on an inversion centre, is trans-coordinated by two N,O-bidentate H₂IDC⁻ ligands and two water mol­ecules and shows an approximately octahedral configuration. A three-dimensional supramolec­ular architecture is formed via hydrogen-bond interactions.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.023
• wR factor = 0.064
• Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.04
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 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
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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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: SHELXS97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976).

Diaquabis(5-carboxy-1H-imidazole-4-carboxylato-κ²N³,O⁴)zinc(II)

Crystal data

[Zn(C5H3N2O4)2(H2O)2]	F(000) = 416
Mr = 411.61	Dx = 1.965 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 6098 reflections
a = 5.0974 (10) Å	θ = 3.5–27.5°
b = 22.414 (5) Å	µ = 1.84 mm^−1
c = 6.5617 (13) Å	T = 293 K
β = 111.87 (3)°	Prism, colorless
V = 695.7 (3) Å^3	0.37 × 0.24 × 0.19 mm
Z = 2

Data collection

Rigaku R-AXIS RAPID diffractometer	1599 independent reflections
Radiation source: fine-focus sealed tube	1441 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.024
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.5°
ω scan	h = −5→6
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −29→28
Tmin = 0.595, Tmax = 0.706	l = −8→8
6667 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)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.064	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0382P)^2 + 0.2368P] where P = (Fo^2 + 2Fc^2)/3
1599 reflections	(Δ/σ)max = 0.001
124 parameters	Δρmax = 0.38 e Å^−3
4 restraints	Δρmin = −0.19 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Zn1	0.5000	0.5000	0.5000	0.02317 (10)
N1	0.3455 (3)	0.58612 (6)	0.4239 (2)	0.0221 (3)
N2	0.2242 (3)	0.68032 (6)	0.3835 (2)	0.0252 (3)
O1	0.6583 (2)	0.52117 (5)	0.24825 (18)	0.0258 (2)
O2	0.6875 (3)	0.59671 (5)	0.03532 (19)	0.0296 (3)
O3	0.5530 (3)	0.70545 (6)	−0.0123 (2)	0.0388 (3)
O4	0.3488 (3)	0.77010 (5)	0.1343 (2)	0.0416 (3)
O1W	0.8725 (3)	0.54055 (6)	0.73704 (19)	0.0316 (3)
C1	0.2163 (3)	0.62926 (7)	0.4873 (3)	0.0246 (3)
C2	0.6061 (3)	0.57368 (7)	0.1770 (2)	0.0216 (3)
C3	0.4383 (3)	0.61098 (6)	0.2715 (2)	0.0207 (3)
C4	0.3632 (3)	0.66998 (7)	0.2453 (3)	0.0229 (3)
C5	0.4190 (4)	0.71938 (7)	0.1177 (3)	0.0291 (3)
H1W1	0.846 (4)	0.5532 (10)	0.849 (2)	0.047*
H1W2	1.023 (3)	0.5203 (10)	0.773 (3)	0.047*
H1	0.1317	0.6248	0.5898	0.030*
H6	0.1537	0.7139	0.4011	0.030*
H7	0.595 (6)	0.6686 (5)	−0.007 (4)	0.058*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.02980 (16)	0.01694 (14)	0.02761 (15)	0.00371 (9)	0.01629 (11)	0.00407 (9)
N1	0.0274 (6)	0.0189 (6)	0.0249 (6)	0.0024 (5)	0.0152 (5)	0.0025 (5)
N2	0.0314 (7)	0.0168 (6)	0.0321 (7)	0.0040 (5)	0.0175 (6)	−0.0014 (5)
O1	0.0318 (6)	0.0207 (5)	0.0308 (6)	0.0054 (5)	0.0186 (5)	0.0015 (5)
O2	0.0408 (6)	0.0259 (6)	0.0325 (6)	0.0015 (5)	0.0257 (5)	0.0012 (5)
O3	0.0580 (8)	0.0245 (6)	0.0489 (8)	0.0026 (6)	0.0372 (7)	0.0088 (5)
O4	0.0568 (8)	0.0217 (6)	0.0553 (8)	0.0074 (6)	0.0313 (7)	0.0101 (6)
O1W	0.0301 (6)	0.0350 (7)	0.0325 (6)	0.0052 (5)	0.0150 (5)	−0.0061 (5)
C1	0.0290 (8)	0.0230 (7)	0.0276 (7)	0.0022 (6)	0.0171 (6)	0.0006 (6)
C2	0.0238 (7)	0.0211 (7)	0.0223 (7)	0.0000 (6)	0.0114 (5)	−0.0020 (6)
C3	0.0245 (7)	0.0183 (7)	0.0223 (7)	0.0005 (6)	0.0121 (6)	0.0002 (5)
C4	0.0256 (7)	0.0193 (7)	0.0273 (7)	−0.0001 (6)	0.0137 (6)	0.0009 (6)
C5	0.0341 (8)	0.0212 (7)	0.0350 (8)	0.0001 (7)	0.0162 (7)	0.0052 (6)

Geometric parameters (Å, º)

Zn1—N1	2.0742 (13)	N1—C3	1.3736 (18)
Zn1—O1	2.1445 (12)	N2—C1	1.340 (2)
Zn1—O1W	2.1565 (14)	N2—C4	1.362 (2)
O1—C2	1.2578 (19)	N2—H6	0.8600
O2—C2	1.2611 (18)	O3—H7	0.85 (2)
O3—C5	1.314 (2)	O1W—H1W1	0.84 (3)
O4—C5	1.209 (2)	O1W—H1W2	0.85 (3)
Zn1—N1^i	2.0742 (13)	C1—H1	0.9300
Zn1—O1^i	2.1445 (12)	C2—C3	1.486 (2)
Zn1—O1W^i	2.1565 (14)	C3—C4	1.370 (2)
N1—C1	1.322 (2)	C4—C5	1.478 (2)
N1—Zn1—N1^i	180.0	O1^i—Zn1—O1W^i	88.81 (5)
N1^i—Zn1—O1	99.98 (5)	O1—Zn1—O1W^i	91.19 (5)
N1—Zn1—O1	80.02 (5)	O1—C2—O2	125.08 (14)
N1—Zn1—O1W	86.26 (5)	O1—C2—C3	116.52 (13)
N1^i—Zn1—O1W	93.74 (5)	O2—C2—C3	118.40 (13)
O1^i—Zn1—O1	180.000 (1)	O3—C5—C4	116.50 (14)
O1^i—Zn1—O1W	91.19 (5)	O4—C5—O3	121.66 (15)
O1—Zn1—O1W	88.81 (5)	O4—C5—C4	121.83 (16)
O1W^i—Zn1—O1W	180.00 (6)	C1—N1—Zn1	142.58 (11)
Zn1—O1W—H1W1	112.5 (16)	C1—N1—C3	106.24 (12)
Zn1—O1W—H1W2	116.1 (16)	C1—N2—C4	108.35 (13)
N1—Zn1—O1^i	99.98 (5)	C1—N2—H6	125.8
N1^i—Zn1—O1^i	80.02 (5)	C2—O1—Zn1	113.89 (9)
N1—Zn1—O1W^i	93.74 (5)	C3—N1—Zn1	110.49 (9)
N1^i—Zn1—O1W^i	86.26 (5)	C3—C4—C5	133.66 (15)
N1—C1—N2	110.59 (13)	C4—N2—H6	125.8
N1—C1—H1	124.7	C4—C3—N1	109.09 (13)
N1—C3—C2	118.88 (13)	C4—C3—C2	131.92 (14)
N2—C1—H1	124.7	C5—O3—H7	112.8 (19)
N2—C4—C3	105.72 (13)	H1W1—O1W—H1W2	111.1 (14)
N2—C4—C5	120.47 (14)
Zn1—N1—C1—N2	168.31 (13)	O2—C2—C3—C4	−4.9 (3)
Zn1—N1—C3—C2	4.30 (16)	O1W^i—Zn1—N1—C1	97.15 (18)
Zn1—N1—C3—C4	−172.44 (10)	O1W—Zn1—N1—C1	−82.85 (18)
Zn1—O1—C2—O2	177.16 (12)	O1W^i—Zn1—N1—C3	−94.45 (10)
Zn1—O1—C2—C3	−1.98 (17)	O1W—Zn1—N1—C3	85.55 (10)
N1^i—Zn1—O1—C2	−176.67 (11)	O1W^i—Zn1—O1—C2	96.93 (11)
N1—Zn1—O1—C2	3.33 (11)	O1W—Zn1—O1—C2	−83.07 (11)
N1—C3—C4—N2	−0.03 (17)	C1—N1—C3—C2	176.98 (13)
N1—C3—C4—C5	175.49 (17)	C1—N1—C3—C4	0.24 (17)
N2—C4—C5—O3	−179.68 (15)	C1—N2—C4—C3	−0.20 (17)
N2—C4—C5—O4	1.3 (3)	C1—N2—C4—C5	−176.44 (14)
O1^i—Zn1—N1—C1	7.70 (19)	C2—C3—C4—N2	−176.19 (15)
O1—Zn1—N1—C1	−172.30 (19)	C2—C3—C4—C5	−0.7 (3)
O1^i—Zn1—N1—C3	176.10 (10)	C3—N1—C1—N2	−0.37 (18)
O1—Zn1—N1—C3	−3.90 (10)	C3—C4—C5—O3	5.3 (3)
O1—C2—C3—N1	−1.6 (2)	C3—C4—C5—O4	−173.68 (18)
O1—C2—C3—C4	174.26 (16)	C4—N2—C1—N1	0.36 (19)
O2—C2—C3—N1	179.19 (13)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H6···O3^ii	0.86	2.02	2.869 (3)	170
N2—H6···O4^ii	0.86	2.58	3.155 (3)	125
O3—H7···O2	0.85 (2)	1.67 (2)	2.519 (3)	173 (3)
O1W—H1W1···O2^iii	0.84 (3)	1.96 (3)	2.772 (3)	162 (2)
O1W—H1W2···O1^iv	0.85 (3)	1.92 (3)	2.733 (3)	160 (2)

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