Poly[bis­(μ₃-3-amino-1,2,4-triazolato)(μ₂-glutarato)­dizinc(II)]

In the title compound, [Zn₂(C₅H₆O₄)(C₂H₃N₄)₂]_n, one of the Zn atoms is four-coordinated by three N atoms from three 3-amino-1,2,4-triazolate ligands and one O atom from the glutarate ligand, while the other Zn atom is five-coordinated by three N atoms from three 3-amino-1,2,4-triazolate ligands and two O atoms from the glutarate ligand. The binuclear unit inter­acts through glutarate and 3-amino-1,2,4-triazolate ligands, leading to a polymeric three-dimensional structure.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.035
• wR factor = 0.091
• Data-to-parameter ratio = 17.5

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    N     Ueq(max)/Ueq(min) ...       2.57 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Zn2
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      48.00 A   3 

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: CrystalClear (Rigaku, 2004); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

Poly[bis(µ₃-3-amino-1,2,4-triazolato)(µ₂glutarato)dizinc]

Crystal data

[Zn2(C5H6O4)(C2H3N4)2]	Dx = 1.788 Mg m^−3
Mr = 427.05	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I41/a	Cell parameters from 3602 reflections
Hall symbol: -I 4ad	θ = 2.6–27.5°
a = 19.734 (3) Å	µ = 3.06 mm^−1
c = 16.293 (5) Å	T = 293 K
V = 6345 (2) Å^3	Prism, white
Z = 16	0.30 × 0.20 × 0.10 mm
F(000) = 3424

Data collection

Bruker P4 diffractometer	3646 independent reflections
Radiation source: fine-focus sealed tube	3582 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.030
ω scans	θmax = 27.5°, θmin = 2.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −24→25
Tmin = 0.469, Tmax = 0.728	k = −25→24
22369 measured reflections	l = −21→15

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)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.091	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0509P)^2 + 15.8958P] where P = (Fo^2 + 2Fc^2)/3
3646 reflections	(Δ/σ)max = 0.002
208 parameters	Δρmax = 1.00 e Å^−3
0 restraints	Δρmin = −0.98 e Å^−3

Special details

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	0.415392 (14)	0.991745 (14)	1.259416 (18)	0.02164 (10)
Zn2	0.329556 (14)	0.836972 (15)	0.706435 (18)	0.02316 (10)
O1	0.31976 (14)	0.87114 (18)	0.84636 (18)	0.0430 (8)
O2	0.3651 (2)	0.77920 (16)	0.80041 (16)	0.0415 (10)
O3	0.48508 (12)	0.95691 (11)	1.10306 (15)	0.0432 (5)
O4	0.41707 (12)	0.90867 (11)	1.19380 (13)	0.0382 (5)
N1	0.36715 (11)	0.95692 (11)	1.36055 (13)	0.0253 (4)
N2	0.36589 (12)	0.99170 (11)	1.43440 (14)	0.0275 (5)
N5	0.49576 (11)	1.04150 (11)	1.30223 (13)	0.0234 (4)
N7	0.48931 (11)	1.07982 (12)	1.37362 (14)	0.0276 (5)
N3	0.30543 (13)	0.89816 (12)	1.45026 (14)	0.0273 (5)
N6	0.58913 (11)	1.10347 (11)	1.31795 (14)	0.0262 (4)
C1	0.3889 (2)	0.80627 (19)	0.9391 (2)	0.0463 (8)
H1A	0.3602	0.7757	0.9702	0.056*
H1B	0.4314	0.7832	0.9289	0.056*
C2	0.4027 (2)	0.86769 (18)	0.9903 (2)	0.0439 (8)
H2A	0.4312	0.8987	0.9596	0.053*
H2B	0.3603	0.8906	1.0020	0.053*
N8	0.58248 (14)	1.02870 (15)	1.20274 (17)	0.0395 (6)
H8B	0.5599	0.9984	1.1765	0.047*
H8C	0.6218	1.0409	1.1855	0.047*
C4	0.3551 (2)	0.8204 (2)	0.8576 (2)	0.0531 (10)
C5	0.4369 (2)	0.85002 (16)	1.0692 (2)	0.0460 (8)
H5A	0.4805	0.8295	1.0571	0.055*
H5B	0.4097	0.8166	1.0978	0.055*
C6	0.55625 (13)	1.05717 (13)	1.27098 (16)	0.0235 (5)
C7	0.44795 (15)	0.90999 (14)	1.12515 (17)	0.0302 (6)
C8	0.54524 (14)	1.11538 (15)	1.38001 (18)	0.0320 (6)
H8A	0.5538	1.1455	1.4226	0.038*
N4	0.32216 (19)	0.85213 (17)	1.3160 (2)	0.0603 (10)
H4A	0.3408	0.8560	1.2685	0.072*
H4B	0.2980	0.8170	1.3273	0.072*
C10	0.32878 (15)	0.95545 (14)	1.48453 (17)	0.0304 (6)
H10A	0.3195	0.9681	1.5384	0.036*
C11	0.33069 (15)	0.90076 (14)	1.37243 (17)	0.0296 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.02041 (15)	0.02502 (16)	0.01949 (16)	−0.00068 (10)	−0.00091 (10)	0.00244 (10)
Zn2	0.02036 (15)	0.02714 (16)	0.02199 (17)	−0.00036 (10)	−0.00076 (10)	−0.00485 (11)
O1	0.0474 (14)	0.0362 (12)	0.0449 (13)	−0.0058 (15)	−0.0035 (12)	0.0020 (11)
O2	0.0449 (13)	0.0350 (11)	0.0428 (13)	−0.0063 (19)	−0.0026 (15)	0.0005 (12)
O3	0.0477 (13)	0.0367 (12)	0.0452 (13)	−0.0053 (10)	−0.0022 (10)	0.0000 (10)
O4	0.0489 (13)	0.0378 (11)	0.0279 (10)	−0.0024 (9)	0.0006 (9)	−0.0066 (9)
N1	0.0301 (11)	0.0252 (10)	0.0205 (10)	−0.0041 (8)	0.0027 (8)	0.0008 (8)
N2	0.0366 (12)	0.0229 (10)	0.0230 (11)	−0.0045 (9)	0.0056 (9)	0.0001 (8)
N5	0.0226 (10)	0.0262 (10)	0.0215 (10)	−0.0021 (8)	0.0017 (8)	−0.0044 (8)
N7	0.0242 (10)	0.0318 (11)	0.0268 (11)	−0.0017 (8)	0.0064 (9)	−0.0087 (9)
N3	0.0373 (12)	0.0246 (11)	0.0230 (11)	−0.0070 (9)	0.0064 (9)	0.0013 (9)
N6	0.0229 (10)	0.0295 (11)	0.0261 (11)	−0.0035 (8)	0.0041 (8)	−0.0073 (9)
C1	0.065 (2)	0.0491 (19)	0.0244 (15)	−0.0089 (16)	−0.0143 (14)	−0.0001 (13)
C2	0.055 (2)	0.0409 (17)	0.0360 (16)	−0.0101 (15)	−0.0184 (15)	0.0043 (13)
N8	0.0371 (13)	0.0477 (15)	0.0336 (14)	−0.0149 (11)	0.0126 (11)	−0.0174 (11)
C4	0.063 (2)	0.067 (2)	0.0299 (17)	−0.040 (2)	−0.0116 (15)	0.0124 (16)
C5	0.080 (3)	0.0328 (15)	0.0256 (15)	0.0103 (16)	−0.0148 (15)	−0.0047 (12)
C6	0.0225 (11)	0.0244 (12)	0.0234 (12)	−0.0020 (9)	0.0012 (9)	−0.0023 (9)
C7	0.0365 (14)	0.0297 (13)	0.0245 (13)	0.0048 (11)	−0.0099 (11)	−0.0023 (10)
C8	0.0291 (13)	0.0363 (14)	0.0305 (14)	−0.0064 (11)	0.0063 (11)	−0.0110 (11)
N4	0.082 (2)	0.0572 (19)	0.0412 (17)	−0.0443 (17)	0.0291 (16)	−0.0223 (14)
C10	0.0417 (16)	0.0260 (13)	0.0233 (13)	−0.0047 (11)	0.0066 (11)	0.0000 (10)
C11	0.0348 (14)	0.0285 (13)	0.0253 (13)	−0.0053 (11)	0.0073 (11)	−0.0010 (10)

Geometric parameters (Å, º)

Zn1—O4	1.958 (2)	N3—C11	1.364 (4)
Zn1—N5	1.991 (2)	N6—C8	1.352 (3)
Zn1—N3^i	2.020 (2)	N6—C6	1.357 (3)
Zn1—N1	2.023 (2)	C1—C2	1.497 (5)
Zn2—N2^ii	2.000 (2)	C1—C4	1.511 (5)
Zn2—N7^ii	2.021 (2)	C1—H1A	0.9700
Zn2—N6^iii	2.028 (2)	C1—H1B	0.9700
Zn2—O2	2.034 (3)	C2—C5	1.493 (4)
Zn2—O1	2.385 (3)	C2—H2A	0.9700
Zn2—C4	2.535 (3)	C2—H2B	0.9700
O1—C4	1.234 (6)	N8—C6	1.349 (4)
O2—C4	1.253 (5)	N8—H8B	0.8600
O3—C7	1.234 (4)	N8—H8C	0.8600
O4—C7	1.274 (4)	C5—C7	1.510 (4)
N1—C11	1.335 (3)	C5—H5A	0.9700
N1—N2	1.385 (3)	C5—H5B	0.9700
N2—C10	1.310 (3)	C8—H8A	0.9300
N5—C6	1.334 (3)	N4—C11	1.340 (4)
N5—N7	1.393 (3)	N4—H4A	0.8600
N7—C8	1.312 (4)	N4—H4B	0.8600
N7—Zn2^iv	2.021 (2)	C10—H10A	0.9300
N3—C10	1.343 (4)
O4—Zn1—N5	126.22 (9)	C4—C1—H1A	108.6
O4—Zn1—N3^i	105.72 (10)	C2—C1—H1B	108.6
N5—Zn1—N3^i	110.78 (10)	C4—C1—H1B	108.6
O4—Zn1—N1	99.69 (9)	H1A—C1—H1B	107.5
N5—Zn1—N1	104.89 (9)	C5—C2—C1	111.9 (3)
N3^i—Zn1—N1	107.92 (10)	C5—C2—H2A	109.2
N2^ii—Zn2—N7^ii	103.22 (9)	C1—C2—H2A	109.2
N2^ii—Zn2—N6^iii	112.41 (10)	C5—C2—H2B	109.2
N7^ii—Zn2—N6^iii	107.38 (9)	C1—C2—H2B	109.2
N2^ii—Zn2—O2	134.01 (13)	H2A—C2—H2B	107.9
N7^ii—Zn2—O2	94.83 (11)	C6—N8—H8B	120.0
N6^iii—Zn2—O2	101.51 (12)	C6—N8—H8C	120.0
N2^ii—Zn2—O1	88.27 (10)	H8B—N8—H8C	120.0
N7^ii—Zn2—O1	148.07 (10)	O1—C4—O2	120.4 (4)
N6^iii—Zn2—O1	95.02 (9)	O1—C4—C1	122.0 (4)
O2—Zn2—O1	57.78 (13)	O2—C4—C1	117.6 (4)
N2^ii—Zn2—C4	114.01 (13)	O1—C4—Zn2	68.8 (2)
N7^ii—Zn2—C4	123.51 (13)	O2—C4—Zn2	52.58 (19)
N6^iii—Zn2—C4	96.16 (10)	C1—C4—Zn2	164.8 (3)
O2—Zn2—C4	29.28 (14)	C2—C5—C7	113.7 (3)
O1—Zn2—C4	28.83 (13)	C2—C5—H5A	108.8
C4—O1—Zn2	82.3 (2)	C7—C5—H5A	108.8
C4—O2—Zn2	98.1 (3)	C2—C5—H5B	108.8
C7—O4—Zn1	118.06 (19)	C7—C5—H5B	108.8
C11—N1—N2	106.0 (2)	H5A—C5—H5B	107.7
C11—N1—Zn1	130.80 (18)	N5—C6—N8	124.1 (2)
N2—N1—Zn1	123.19 (16)	N5—C6—N6	111.6 (2)
C10—N2—N1	106.3 (2)	N8—C6—N6	124.2 (2)
C10—N2—Zn2^iv	128.43 (19)	O3—C7—O4	123.7 (3)
N1—N2—Zn2^iv	125.24 (16)	O3—C7—C5	119.8 (3)
C6—N5—N7	105.9 (2)	O4—C7—C5	116.4 (3)
C6—N5—Zn1	133.88 (18)	N7—C8—N6	112.7 (2)
N7—N5—Zn1	119.17 (16)	N7—C8—H8A	123.6
C8—N7—N5	106.2 (2)	N6—C8—H8A	123.6
C8—N7—Zn2^iv	125.09 (19)	C11—N4—H4A	120.0
N5—N7—Zn2^iv	128.60 (17)	C11—N4—H4B	120.0
C10—N3—C11	103.3 (2)	H4A—N4—H4B	120.0
C10—N3—Zn1^v	122.55 (19)	N2—C10—N3	113.1 (2)
C11—N3—Zn1^v	133.99 (19)	N2—C10—H10A	123.4
C8—N6—C6	103.4 (2)	N3—C10—H10A	123.4
C8—N6—Zn2^iii	123.54 (18)	N1—C11—N4	124.3 (3)
C6—N6—Zn2^iii	131.15 (18)	N1—C11—N3	111.3 (2)
C2—C1—C4	114.9 (3)	N4—C11—N3	124.4 (3)
C2—C1—H1A	108.6

Symmetry codes: (i) −y+5/4, x+3/4, z−1/4; (ii) y−3/4, −x+5/4, z−3/4; (iii) −x+1, −y+2, −z+2; (iv) −y+5/4, x+3/4, z+3/4; (v) y−3/4, −x+5/4, z+1/4.