catena-Poly[[[triaqua­sulfatozinc(II)]-μ-4,4′-bipyridine] ethane-1,2-diol solvate]

Lu, W.-J.; Zhu, Y.-M.; Zhong, K.-L.

doi:10.1107/S1600536806042784

catena-Poly[[[triaquasulfatozinc(II)]-μ-4,4′-bipyridine] ethane-1,2-diol solvate]

The title compound, {[Zn(SO₄)(C₁₀H₈N₂)(H₂O)₃]·C₂H₆O₂}_n, has a linear polymeric structure through the 4.4′-bipyridyl ligand acting as a bridge connecting the Zn atoms. The Zn atom in each unit is coordinated by two bipridyl ligands, one sulfate anion and three water molecules in a distorted octahedral environment. The bipy ligands occupy special positions of site symmetry $\overline{1}$ . In the crystal structure, the linear chains are arranged in two different directions, resulting in a three-dimensional supramolecular array supported by O—H

O and C—H

O hydrogen bonds involving the O atoms of the ligands and ethane-1,2-diol solvent molecules.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806042784/ym2020sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806042784/ym2020Isup2.hkl Contains datablock I

CCDC reference: 628440

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.026
wR factor = 0.068
Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.96
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C3
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         23
            N2  -ZN1 -N1  -C1    -16.90  0.70   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         28
            N2  -ZN1 -N1  -C5    156.80  0.50   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         43
            N1  -ZN1 -N2  -C10  -153.80  0.50   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         48
            N1  -ZN1 -N2  -C6     23.50  0.70   1.555   1.555   1.555   1.555
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6

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
   8 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
   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
   7 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

catena-Poly[[[triaquasulfatozinc(II)]-µ-4,4'-bipyridine] ethane-1,2-diol solvate] top

Crystal data top

[Zn(SO₄)(C₁₀H₈N₂)(H₂O)₃]·C₂H₆O₂	F(000) = 896
M_r = 433.73	D_x = 1.692 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
a = 7.5357 (7) Å	Cell parameters from 6154 reflections
b = 11.7504 (12) Å	θ = 2.7–28.2°
c = 19.4596 (19) Å	µ = 1.62 mm⁻¹
β = 98.776 (2)°	T = 293 K
V = 1702.9 (3) Å³	Block, yellow
Z = 4	0.48 × 0.40 × 0.29 mm

Data collection top

Bruker SMART CCD 1K area-detector diffractometer	2990 independent reflections
Radiation source: fine-focus sealed tube	2732 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.025
φ and ω scans	θ_max = 25.0°, θ_min = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −8→8
T_min = 0.511, T_max = 0.652	k = −13→13
9100 measured reflections	l = −22→23

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.026	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.068	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ²(F_o²) + (0.0291P)² + 1.6455P] where P = (F_o² + 2F_c²)/3
2990 reflections	(Δ/σ)_max < 0.001
258 parameters	Δρ_max = 0.56 e Å⁻³
12 restraints	Δρ_min = −0.33 e Å⁻³

Special details top

Experimental. FT–IR data (KBr, cm^-1) 3401 (m, b), 3070(w), 1612 (m), 1540 (w), 1490 (w), 1412 (m), 1432 (w), 1210 (m), 1120(s), 805(m).

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

	x	y	z	U_iso*/U_eq
Zn1	0.45495 (3)	0.77747 (2)	0.256758 (12)	0.02166 (10)
O3W	0.1994 (3)	0.7119 (2)	0.21672 (10)	0.0442 (5)
H3WA	0.127 (4)	0.720 (3)	0.2398 (16)	0.058 (11)*
H3WB	0.173 (4)	0.681 (3)	0.1818 (12)	0.044 (9)*
O1W	0.6125 (2)	0.65116 (15)	0.21731 (9)	0.0314 (4)
H1WA	0.592 (4)	0.5844 (18)	0.2090 (16)	0.052 (10)*
H1WB	0.715 (3)	0.662 (3)	0.2355 (16)	0.050 (10)*
O2W	0.3268 (2)	0.91305 (15)	0.29951 (10)	0.0328 (4)
H2WA	0.226 (3)	0.917 (3)	0.3050 (15)	0.042 (9)*
H2WB	0.377 (4)	0.958 (2)	0.3255 (14)	0.050 (10)*
S1	0.87271 (7)	0.83801 (4)	0.32630 (3)	0.02245 (13)
O1	0.6839 (2)	0.86776 (13)	0.30147 (8)	0.0288 (4)
O2	0.8973 (3)	0.81849 (17)	0.40117 (9)	0.0456 (5)
O3	0.9845 (2)	0.93425 (14)	0.31001 (11)	0.0418 (5)
O4	0.9234 (2)	0.73484 (14)	0.29049 (9)	0.0323 (4)
C1	0.4470 (4)	0.5592 (2)	0.34444 (13)	0.0463 (7)
H1	0.4278	0.5252	0.3008	0.056*
C2	0.4666 (4)	0.4895 (2)	0.40242 (13)	0.0455 (7)
H2	0.4643	0.4109	0.3970	0.055*
C3	0.4895 (3)	0.5359 (2)	0.46800 (11)	0.0270 (5)
C4	0.4942 (5)	0.6531 (2)	0.47111 (13)	0.0464 (7)
H4	0.5090	0.6893	0.5141	0.056*
C5	0.4774 (4)	0.7171 (2)	0.41129 (13)	0.0442 (7)
H5	0.4826	0.7959	0.4154	0.053*
N1	0.4539 (3)	0.67186 (17)	0.34782 (10)	0.0279 (4)
C6	0.4438 (4)	0.8054 (2)	0.09975 (12)	0.0311 (5)
H6	0.4185	0.7280	0.1005	0.037*
C7	0.4572 (3)	0.8551 (2)	0.03678 (12)	0.0314 (5)
H7	0.4422	0.8115	−0.0036	0.038*
C8	0.4934 (3)	0.97103 (19)	0.03363 (11)	0.0252 (5)
C9	0.5158 (4)	1.0297 (2)	0.09633 (12)	0.0353 (6)
H9	0.5414	1.1072	0.0973	0.042*
C10	0.5001 (4)	0.9731 (2)	0.15718 (12)	0.0340 (6)
H10	0.5148	1.0145	0.1984	0.041*
N2	0.4652 (3)	0.86225 (16)	0.16011 (9)	0.0255 (4)
C11	0.6458 (4)	1.1056 (3)	0.41128 (16)	0.0488 (7)
H11A	0.6742	1.1860	0.4099	0.059*
H11B	0.6904	1.0694	0.3725	0.059*
O5	0.4561 (3)	1.0934 (2)	0.40191 (11)	0.0581 (6)
H5A	0.414 (5)	1.094 (3)	0.4381 (17)	0.079 (13)*
C12	0.7429 (4)	1.0565 (3)	0.47738 (18)	0.0526 (8)
H12A	0.8709	1.0669	0.4783	0.063*
H12B	0.7086	1.0982	0.5163	0.063*
O6	0.7080 (3)	0.9399 (2)	0.48590 (12)	0.0553 (6)
H6A	0.758 (6)	0.902 (4)	0.459 (2)	0.098 (16)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Zn1	0.02491 (15)	0.02223 (15)	0.01850 (14)	−0.00036 (10)	0.00541 (10)	0.00286 (10)
O3W	0.0313 (10)	0.0681 (15)	0.0352 (11)	−0.0160 (10)	0.0115 (9)	−0.0194 (10)
O1W	0.0352 (10)	0.0230 (9)	0.0376 (10)	0.0003 (8)	0.0102 (8)	−0.0046 (8)
O2W	0.0236 (9)	0.0328 (10)	0.0431 (11)	0.0007 (8)	0.0085 (8)	−0.0091 (8)
S1	0.0222 (3)	0.0194 (3)	0.0259 (3)	0.0011 (2)	0.0040 (2)	0.0035 (2)
O1	0.0216 (8)	0.0280 (8)	0.0362 (9)	0.0012 (7)	0.0023 (7)	−0.0039 (7)
O2	0.0648 (13)	0.0429 (11)	0.0273 (9)	0.0162 (10)	0.0009 (9)	0.0058 (8)
O3	0.0250 (9)	0.0246 (9)	0.0779 (14)	−0.0006 (7)	0.0148 (9)	0.0100 (9)
O4	0.0316 (9)	0.0256 (9)	0.0413 (10)	0.0043 (7)	0.0110 (8)	−0.0015 (7)
C1	0.085 (2)	0.0327 (14)	0.0213 (13)	−0.0155 (14)	0.0085 (13)	−0.0031 (11)
C2	0.086 (2)	0.0259 (13)	0.0261 (13)	−0.0113 (14)	0.0120 (13)	0.0005 (11)
C3	0.0291 (12)	0.0301 (12)	0.0219 (11)	−0.0040 (10)	0.0039 (9)	0.0020 (10)
C4	0.087 (2)	0.0322 (14)	0.0210 (12)	0.0063 (14)	0.0110 (13)	−0.0005 (11)
C5	0.078 (2)	0.0272 (14)	0.0283 (14)	0.0068 (13)	0.0116 (13)	0.0009 (11)
N1	0.0328 (11)	0.0286 (11)	0.0223 (10)	−0.0039 (8)	0.0042 (8)	0.0022 (8)
C6	0.0493 (15)	0.0195 (11)	0.0246 (12)	−0.0061 (10)	0.0058 (11)	0.0003 (9)
C7	0.0501 (15)	0.0237 (12)	0.0205 (11)	−0.0056 (11)	0.0056 (10)	−0.0028 (9)
C8	0.0307 (12)	0.0233 (11)	0.0215 (11)	−0.0018 (9)	0.0037 (9)	0.0011 (9)
C9	0.0631 (17)	0.0211 (12)	0.0220 (12)	−0.0104 (11)	0.0078 (11)	−0.0014 (9)
C10	0.0569 (16)	0.0255 (12)	0.0200 (11)	−0.0067 (11)	0.0074 (11)	−0.0033 (9)
N2	0.0335 (11)	0.0229 (10)	0.0202 (9)	−0.0019 (8)	0.0047 (8)	0.0026 (8)
C11	0.0451 (16)	0.0495 (18)	0.0549 (18)	−0.0008 (14)	0.0180 (14)	0.0038 (14)
O5	0.0439 (12)	0.0946 (18)	0.0368 (12)	0.0040 (12)	0.0095 (9)	0.0169 (12)
C12	0.0423 (16)	0.0483 (18)	0.065 (2)	−0.0009 (14)	0.0021 (14)	−0.0082 (15)
O6	0.0670 (15)	0.0539 (14)	0.0503 (13)	0.0065 (11)	0.0255 (11)	−0.0001 (11)

Geometric parameters (Å, º) top

Zn1—O1	2.0979 (16)	C4—H4	0.9300
Zn1—O2W	2.0997 (18)	C5—N1	1.331 (3)
Zn1—O3W	2.110 (2)	C5—H5	0.9300
Zn1—O1W	2.1164 (17)	C6—N2	1.340 (3)
Zn1—N2	2.1400 (18)	C6—C7	1.375 (3)
Zn1—N1	2.1643 (19)	C6—H6	0.9300
O3W—H3WA	0.77 (2)	C7—C8	1.392 (3)
O3W—H3WB	0.77 (2)	C7—H7	0.9300
O1W—H1WA	0.81 (2)	C8—C9	1.389 (3)
O1W—H1WB	0.81 (2)	C8—C8ⁱⁱ	1.492 (4)
O2W—H2WA	0.79 (2)	C9—C10	1.379 (3)
O2W—H2WB	0.79 (2)	C9—H9	0.9300
S1—O2	1.4586 (18)	C10—N2	1.331 (3)
S1—O3	1.4731 (17)	C10—H10	0.9300
S1—O1	1.4733 (16)	C11—O5	1.420 (4)
S1—O4	1.4771 (17)	C11—C12	1.495 (4)
C1—N1	1.326 (3)	C11—H11A	0.9700
C1—C2	1.384 (4)	C11—H11B	0.9700
C1—H1	0.9300	O5—H5A	0.81 (3)
C2—C3	1.375 (3)	C12—O6	1.409 (4)
C2—H2	0.9300	C12—H12A	0.9700
C3—C4	1.379 (4)	C12—H12B	0.9700
C3—C3ⁱ	1.493 (4)	O6—H6A	0.82 (3)
C4—C5	1.375 (4)

O1—Zn1—O2W	81.42 (7)	C5—C4—H4	119.7
O1—Zn1—O3W	169.85 (7)	C3—C4—H4	119.7
O2W—Zn1—O3W	88.52 (8)	N1—C5—C4	123.3 (2)
O1—Zn1—O1W	91.94 (7)	N1—C5—H5	118.4
O2W—Zn1—O1W	173.32 (7)	C4—C5—H5	118.4
O3W—Zn1—O1W	98.10 (8)	C1—N1—C5	116.3 (2)
O1—Zn1—N2	89.51 (7)	C1—N1—Zn1	122.47 (16)
O2W—Zn1—N2	94.32 (7)	C5—N1—Zn1	120.93 (17)
O3W—Zn1—N2	89.91 (8)	N2—C6—C7	123.6 (2)
O1W—Zn1—N2	84.86 (7)	N2—C6—H6	118.2
O1—Zn1—N1	93.20 (7)	C7—C6—H6	118.2
O2W—Zn1—N1	92.94 (8)	C6—C7—C8	119.8 (2)
O3W—Zn1—N1	88.63 (8)	C6—C7—H7	120.1
O1W—Zn1—N1	88.12 (7)	C8—C7—H7	120.1
N2—Zn1—N1	172.55 (7)	C9—C8—C7	116.4 (2)
Zn1—O3W—H3WA	116 (3)	C9—C8—C8ⁱⁱ	121.9 (3)
Zn1—O3W—H3WB	126 (2)	C7—C8—C8ⁱⁱ	121.7 (3)
H3WA—O3W—H3WB	118 (4)	C10—C9—C8	120.0 (2)
Zn1—O1W—H1WA	131 (2)	C10—C9—H9	120.0
Zn1—O1W—H1WB	106 (2)	C8—C9—H9	120.0
H1WA—O1W—H1WB	112 (3)	N2—C10—C9	123.5 (2)
Zn1—O2W—H2WA	128 (2)	N2—C10—H10	118.2
Zn1—O2W—H2WB	124 (2)	C9—C10—H10	118.2
H2WA—O2W—H2WB	104 (3)	C10—N2—C6	116.64 (19)
O2—S1—O3	110.24 (12)	C10—N2—Zn1	121.79 (15)
O2—S1—O1	109.52 (11)	C6—N2—Zn1	121.52 (15)
O3—S1—O1	107.60 (10)	O5—C11—C12	115.0 (2)
O2—S1—O4	109.85 (11)	O5—C11—H11A	108.5
O3—S1—O4	109.34 (10)	C12—C11—H11A	108.5
O1—S1—O4	110.26 (10)	O5—C11—H11B	108.5
S1—O1—Zn1	135.07 (10)	C12—C11—H11B	108.5
N1—C1—C2	123.5 (2)	H11A—C11—H11B	107.5
N1—C1—H1	118.2	C11—O5—H5A	114 (3)
C2—C1—H1	118.2	O6—C12—C11	113.6 (3)
C3—C2—C1	120.3 (2)	O6—C12—H12A	108.8
C3—C2—H2	119.8	C11—C12—H12A	108.8
C1—C2—H2	119.8	O6—C12—H12B	108.8
C2—C3—C4	115.9 (2)	C11—C12—H12B	108.8
C2—C3—C3ⁱ	122.1 (3)	H12A—C12—H12B	107.7
C4—C3—C3ⁱ	122.0 (3)	C12—O6—H6A	110 (3)
C5—C4—C3	120.7 (2)

O2—S1—O1—Zn1	−95.98 (16)	O3W—Zn1—N1—C5	−124.5 (2)
O3—S1—O1—Zn1	144.18 (14)	O1W—Zn1—N1—C5	137.4 (2)
O4—S1—O1—Zn1	25.00 (17)	N2—Zn1—N1—C5	156.8 (5)
O2W—Zn1—O1—S1	155.49 (15)	N2—C6—C7—C8	−0.6 (4)
O3W—Zn1—O1—S1	163.1 (4)	C6—C7—C8—C9	0.6 (4)
O1W—Zn1—O1—S1	−25.23 (15)	C6—C7—C8—C8ⁱⁱ	−179.1 (3)
N2—Zn1—O1—S1	−110.07 (15)	C7—C8—C9—C10	−0.6 (4)
N1—Zn1—O1—S1	62.99 (15)	C8ⁱⁱ—C8—C9—C10	179.1 (3)
N1—C1—C2—C3	2.0 (5)	C8—C9—C10—N2	0.5 (4)
C1—C2—C3—C4	−1.1 (4)	C9—C10—N2—C6	−0.4 (4)
C1—C2—C3—C3ⁱ	179.8 (3)	C9—C10—N2—Zn1	177.0 (2)
C2—C3—C4—C5	−0.2 (4)	C7—C6—N2—C10	0.4 (4)
C3ⁱ—C3—C4—C5	178.9 (3)	C7—C6—N2—Zn1	−177.0 (2)
C3—C4—C5—N1	0.7 (5)	O1—Zn1—N2—C10	−42.4 (2)
C2—C1—N1—C5	−1.5 (5)	O2W—Zn1—N2—C10	39.0 (2)
C2—C1—N1—Zn1	172.4 (2)	O3W—Zn1—N2—C10	127.5 (2)
C4—C5—N1—C1	0.1 (5)	O1W—Zn1—N2—C10	−134.4 (2)
C4—C5—N1—Zn1	−173.9 (2)	N1—Zn1—N2—C10	−153.8 (5)
O1—Zn1—N1—C1	−128.1 (2)	O1—Zn1—N2—C6	134.89 (19)
O2W—Zn1—N1—C1	150.4 (2)	O2W—Zn1—N2—C6	−143.75 (19)
O3W—Zn1—N1—C1	61.9 (2)	O3W—Zn1—N2—C6	−55.24 (19)
O1W—Zn1—N1—C1	−36.2 (2)	O1W—Zn1—N2—C6	42.90 (19)
N2—Zn1—N1—C1	−16.9 (7)	N1—Zn1—N2—C6	23.5 (7)
O1—Zn1—N1—C5	45.6 (2)	O5—C11—C12—O6	56.8 (4)
O2W—Zn1—N1—C5	−36.0 (2)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O3ⁱⁱⁱ	0.81 (2)	1.88 (2)	2.682 (2)	173 (3)
O2W—H2WA···O3^iv	0.79 (2)	1.85 (2)	2.630 (2)	175 (3)
O3W—H3WA···O4^iv	0.77 (2)	1.95 (2)	2.715 (3)	174 (4)
O3W—H3WB···O5^v	0.77 (2)	2.05 (2)	2.796 (3)	165 (3)
O2W—H2WB···O5	0.79 (2)	2.20 (2)	2.969 (3)	167 (3)
O1W—H1WB···O4	0.81 (2)	1.96 (2)	2.732 (3)	160 (3)
O6—H6A···O2	0.82 (3)	1.93 (3)	2.740 (3)	175 (5)
C7—H7···O2^vi	0.93	2.39	3.312 (3)	173
C9—H9···O2^vii	0.93	2.52	3.455 (3)	179

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

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catena-Poly[[[triaqua­sulfatozinc(II)]-μ-4,4′-bipyridine] ethane-1,2-diol solvate]

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catena-Poly[[[triaquasulfatozinc(II)]-μ-4,4′-bipyridine] ethane-1,2-diol solvate]