catena-Poly[[bis­(O,O′-diisobutyl dithio­phosphato-κ²S,S′)zinc(II)]-μ-1,2-di-4-pyridylethyl­ene-κ²N:N′]

The polymeric title compound, [Zn(C₈H₁₇O₂PS₂)₂(C₁₂H₁₂N₂)] or [Zn{S₂P(OⁱBu)₂}₂{NC₅H₄C(H)=C(H)C₅H₄N}]_n, has the Zn atom within a distorted octa­hedral N₂S₄ geometry; the polymer toplology is a straight chain. The Zn atom is located on a centre of inversion and the bridging bipyridine ligand is situated about another centre of inversion.

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.037
• wR factor = 0.094
• Data-to-parameter ratio = 21.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.90

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.898
            Tmax scaled      0.898 Tmin scaled      0.595

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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: CrystalClear (Rigaku/MSC, 2005); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976) and DIAMOND (Crystal Impact, 2006); software used to prepare material for publication: SHELXL97.

catena-Poly[[bis(O,O'-diisobutyl dithiophosphato-κ²S,S')zinc(II)]- µ-1,2-di-4-pyridylethylene-κ²N:N']

Crystal data

[Zn(C8H17O2PS2)2(C12H12N2)]	F(000) = 768
Mr = 730.22	Dx = 1.393 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71070 Å
Hall symbol: -P 2ybc	Cell parameters from 5979 reflections
a = 9.735 (2) Å	θ = 3.0–27.5°
b = 9.428 (2) Å	µ = 1.07 mm^−1
c = 19.035 (5) Å	T = 150 K
β = 94.797 (7)°	Block, colorless
V = 1741.0 (7) Å^3	0.40 × 0.15 × 0.10 mm
Z = 2

Data collection

AFC12K/SATURN724 diffractometer	3981 independent reflections
Radiation source: fine-focus sealed tube	3749 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.052
ω scans	θmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −12→12
Tmin = 0.662, Tmax = 1	k = −11→12
43504 measured reflections	l = −24→24

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)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.094	H-atom parameters constrained
S = 1.10	w = 1/[σ^2(Fo^2) + (0.05P)^2 + 1.1222P] where P = (Fo^2 + 2Fc^2)/3
3981 reflections	(Δ/σ)max < 0.001
187 parameters	Δρmax = 0.70 e Å^−3
0 restraints	Δρmin = −0.39 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
Zn	0.0000	0.0000	0.0000	0.01852 (10)
S1	0.03870 (5)	−0.03684 (5)	0.13207 (2)	0.02164 (12)
S2	0.19318 (5)	0.18799 (5)	0.03067 (2)	0.02164 (12)
P1	0.18003 (5)	0.11526 (5)	0.12806 (3)	0.02021 (12)
O1	0.32599 (15)	0.06540 (15)	0.16339 (8)	0.0278 (3)
O2	0.16020 (15)	0.23877 (15)	0.18281 (7)	0.0265 (3)
N1	−0.15363 (16)	0.15533 (17)	0.01645 (8)	0.0182 (3)
C1	0.3904 (2)	−0.0603 (2)	0.13715 (12)	0.0273 (4)
H1A	0.4248	−0.0404	0.0906	0.033*
H1B	0.3224	−0.1384	0.1314	0.033*
C2	0.5092 (2)	−0.1032 (2)	0.18942 (12)	0.0283 (4)
H2	0.5744	−0.0214	0.1960	0.034*
C3	0.5850 (3)	−0.2273 (3)	0.15863 (14)	0.0425 (6)
H3A	0.6625	−0.2558	0.1918	0.064*
H3B	0.6198	−0.1985	0.1139	0.064*
H3C	0.5215	−0.3074	0.1504	0.064*
C4	0.4587 (3)	−0.1413 (3)	0.26073 (13)	0.0394 (6)
H4A	0.5376	−0.1666	0.2937	0.059*
H4B	0.3953	−0.2220	0.2552	0.059*
H4C	0.4107	−0.0597	0.2792	0.059*
C5	0.0299 (2)	0.3151 (2)	0.18257 (11)	0.0253 (4)
H5A	0.0018	0.3207	0.2313	0.030*
H5B	−0.0424	0.2623	0.1537	0.030*
C6	0.0417 (2)	0.4638 (2)	0.15316 (11)	0.0235 (4)
H6	0.0619	0.4567	0.1026	0.028*
C7	−0.0967 (2)	0.5386 (3)	0.15679 (12)	0.0316 (5)
H7A	−0.0911	0.6346	0.1375	0.047*
H7B	−0.1189	0.5440	0.2060	0.047*
H7C	−0.1688	0.4852	0.1292	0.047*
C8	0.1575 (2)	0.5471 (2)	0.19329 (12)	0.0307 (5)
H8A	0.2454	0.4983	0.1893	0.046*
H8B	0.1395	0.5538	0.2431	0.046*
H8C	0.1619	0.6426	0.1733	0.046*
C9	−0.2631 (2)	0.1255 (2)	0.05228 (10)	0.0222 (4)
H9	−0.2650	0.0376	0.0766	0.027*
C10	−0.3732 (2)	0.2174 (2)	0.05522 (11)	0.0238 (4)
H10	−0.4488	0.1925	0.0812	0.029*
C11	−0.37233 (19)	0.3469 (2)	0.01978 (10)	0.0208 (4)
C12	−0.25504 (19)	0.3801 (2)	−0.01474 (10)	0.0218 (4)
H12	−0.2481	0.4688	−0.0378	0.026*
C13	−0.14986 (19)	0.2826 (2)	−0.01481 (10)	0.0202 (4)
H13	−0.0706	0.3067	−0.0382	0.024*
C14	−0.4919 (2)	0.4410 (2)	0.01901 (11)	0.0246 (4)
H14	−0.5633	0.4159	0.0478	0.030*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn	0.01802 (16)	0.01830 (17)	0.01882 (16)	0.00631 (11)	−0.00098 (12)	−0.00181 (11)
S1	0.0269 (2)	0.0191 (2)	0.0187 (2)	0.00063 (18)	0.00114 (18)	0.00156 (17)
S2	0.0214 (2)	0.0192 (2)	0.0242 (2)	−0.00021 (17)	0.00131 (18)	0.00133 (18)
P1	0.0227 (2)	0.0162 (2)	0.0207 (2)	0.00279 (18)	−0.00425 (18)	−0.00119 (17)
O1	0.0288 (7)	0.0201 (7)	0.0321 (8)	0.0065 (6)	−0.0126 (6)	−0.0052 (6)
O2	0.0329 (8)	0.0201 (7)	0.0249 (7)	0.0051 (6)	−0.0063 (6)	−0.0054 (6)
N1	0.0176 (7)	0.0166 (7)	0.0202 (7)	0.0051 (6)	0.0007 (6)	0.0008 (6)
C1	0.0269 (10)	0.0203 (10)	0.0331 (11)	0.0064 (8)	−0.0071 (8)	−0.0039 (8)
C2	0.0243 (10)	0.0258 (11)	0.0333 (11)	0.0037 (8)	−0.0067 (8)	0.0006 (8)
C3	0.0366 (12)	0.0423 (15)	0.0472 (14)	0.0191 (11)	−0.0041 (11)	−0.0018 (11)
C4	0.0450 (14)	0.0391 (13)	0.0330 (12)	0.0095 (11)	−0.0034 (10)	0.0061 (10)
C5	0.0305 (10)	0.0201 (10)	0.0257 (9)	0.0030 (8)	0.0053 (8)	−0.0024 (8)
C6	0.0268 (10)	0.0209 (10)	0.0229 (9)	0.0041 (8)	0.0034 (8)	0.0006 (8)
C7	0.0313 (11)	0.0306 (11)	0.0328 (11)	0.0090 (9)	0.0016 (9)	−0.0026 (9)
C8	0.0323 (11)	0.0233 (10)	0.0362 (11)	−0.0014 (9)	0.0013 (9)	0.0011 (9)
C9	0.0228 (9)	0.0199 (9)	0.0243 (9)	0.0035 (7)	0.0048 (7)	0.0038 (7)
C10	0.0210 (9)	0.0217 (10)	0.0300 (10)	0.0029 (7)	0.0090 (8)	0.0018 (8)
C11	0.0180 (9)	0.0200 (9)	0.0243 (9)	0.0039 (7)	0.0011 (7)	−0.0014 (7)
C12	0.0213 (9)	0.0174 (9)	0.0272 (10)	0.0025 (7)	0.0040 (7)	0.0032 (7)
C13	0.0188 (8)	0.0198 (9)	0.0223 (9)	0.0020 (7)	0.0034 (7)	0.0018 (7)
C14	0.0175 (9)	0.0231 (10)	0.0339 (10)	0.0047 (7)	0.0062 (7)	0.0007 (8)

Geometric parameters (Å, º)

Zn—N1^i	2.1349 (15)	C4—H4C	0.9800
Zn—S1	2.5345 (8)	C5—C6	1.518 (3)
Zn—S1^i	2.5345 (8)	C5—H5A	0.9900
Zn—S2^i	2.6144 (6)	C5—H5B	0.9900
Zn—S2	2.6144 (6)	C6—C7	1.527 (3)
Zn—N1	2.1349 (15)	C6—C8	1.525 (3)
S1—P1	1.9933 (8)	C6—H6	1.0000
S2—P1	1.9908 (8)	C7—H7A	0.9800
P1—O2	1.5851 (14)	C7—H7B	0.9800
P1—O1	1.5913 (14)	C7—H7C	0.9800
O1—C1	1.449 (2)	C8—H8A	0.9800
O2—C5	1.458 (2)	C8—H8B	0.9800
N1—C9	1.342 (2)	C8—H8C	0.9800
N1—C13	1.341 (2)	C9—C10	1.383 (3)
C1—C2	1.516 (3)	C9—H9	0.9500
C1—H1A	0.9900	C10—C11	1.396 (3)
C1—H1B	0.9900	C10—H10	0.9500
C2—C3	1.526 (3)	C11—C12	1.400 (3)
C2—C4	1.525 (3)	C11—C14	1.463 (3)
C2—H2	1.0000	C12—C13	1.376 (3)
C3—H3A	0.9800	C12—H12	0.9500
C3—H3B	0.9800	C13—H13	0.9500
C3—H3C	0.9800	C14—C14^ii	1.330 (4)
C4—H4A	0.9800	C14—H14	0.9500
C4—H4B	0.9800
S1—Zn—S2	80.036 (17)	C2—C4—H4B	109.5
S1—Zn—N1	89.80 (4)	H4A—C4—H4B	109.5
S1—Zn—S2^i	99.964 (17)	C2—C4—H4C	109.5
S1^i—Zn—N1	90.20 (4)	H4A—C4—H4C	109.5
S2—Zn—N1	90.11 (5)	H4B—C4—H4C	109.5
S2^i—Zn—N1	89.89 (5)	O2—C5—C6	111.36 (16)
N1—Zn—N1^i	180	O2—C5—H5A	109.4
N1^i—Zn—S1	90.20 (4)	C6—C5—H5A	109.4
N1^i—Zn—S1^i	89.80 (4)	O2—C5—H5B	109.4
S1—Zn—S1^i	180	C6—C5—H5B	109.4
N1^i—Zn—S2^i	90.11 (5)	H5A—C5—H5B	108.0
S1^i—Zn—S2^i	80.036 (17)	C7—C6—C5	108.40 (17)
N1^i—Zn—S2	89.89 (5)	C7—C6—C8	110.94 (18)
S1^i—Zn—S2	99.964 (17)	C5—C6—C8	111.50 (17)
S2^i—Zn—S2	180	C7—C6—H6	108.6
Zn—S1—P1	84.79 (2)	C5—C6—H6	108.6
Zn—S2—P1	82.72 (2)	C8—C6—H6	108.6
O2—P1—O1	95.32 (8)	C6—C7—H7A	109.5
O2—P1—S1	112.39 (6)	C6—C7—H7B	109.5
O1—P1—S1	111.47 (6)	H7A—C7—H7B	109.5
O2—P1—S2	112.34 (6)	C6—C7—H7C	109.5
O1—P1—S2	111.75 (7)	H7A—C7—H7C	109.5
S1—P1—S2	112.44 (3)	H7B—C7—H7C	109.5
C1—O1—P1	119.54 (12)	C6—C8—H8A	109.5
C5—O2—P1	120.94 (12)	C6—C8—H8B	109.5
C9—N1—C13	117.73 (16)	H8A—C8—H8B	109.5
C9—N1—Zn	121.76 (13)	C6—C8—H8C	109.5
C13—N1—Zn	120.22 (12)	H8A—C8—H8C	109.5
O1—C1—C2	108.69 (16)	H8B—C8—H8C	109.5
O1—C1—H1A	110.0	N1—C9—C10	122.69 (18)
C2—C1—H1A	110.0	N1—C9—H9	118.7
O1—C1—H1B	110.0	C10—C9—H9	118.7
C2—C1—H1B	110.0	C9—C10—C11	119.53 (17)
H1A—C1—H1B	108.3	C9—C10—H10	120.2
C1—C2—C3	108.62 (18)	C11—C10—H10	120.2
C1—C2—C4	111.22 (19)	C12—C11—C10	117.42 (17)
C3—C2—C4	111.3 (2)	C12—C11—C14	122.67 (18)
C1—C2—H2	108.5	C10—C11—C14	119.90 (17)
C3—C2—H2	108.5	C13—C12—C11	119.18 (18)
C4—C2—H2	108.5	C13—C12—H12	120.4
C2—C3—H3A	109.5	C11—C12—H12	120.4
C2—C3—H3B	109.5	N1—C13—C12	123.31 (17)
H3A—C3—H3B	109.5	N1—C13—H13	118.3
C2—C3—H3C	109.5	C12—C13—H13	118.3
H3A—C3—H3C	109.5	C14^ii—C14—C11	124.8 (2)
H3B—C3—H3C	109.5	C14^ii—C14—H14	117.6
C2—C4—H4A	109.5	C11—C14—H14	117.6

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