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The polymeric title compound, [Zn(C8H18O2PS2)2(C12H12N2)]n or [Zn{S2P(OBui)2}2(NC5H4CH2CH2C5H4N)]n, has the Zn atom located on a centre of inversion and the bridging bi­pyridine ligand situated around another centre of inversion. The Zn atom exists in a distorted octahedral, N2S4, geometry and the overall topology of the polymer is a straight chain.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680401520X/ng6035sup1.cif
Contains datablocks general, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680401520X/ng6035Isup2.hkl
Contains datablock I

CCDC reference: 245156

Key indicators

  • Single-crystal X-ray study
  • T = 223 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.036
  • wR factor = 0.093
  • Data-to-parameter ratio = 27.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.36
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: PATTY in DIRDIF92 (Beurskens et al., 1992); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

(I) top
Crystal data top
[Zn(C8H18O2PS2)2(C12H12N2)]F(000) = 772
Mr = 732.23Dx = 1.387 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2ybcCell parameters from 4606 reflections
a = 9.5874 (5) Åθ = 2.4–29.2°
b = 9.4468 (5) ŵ = 1.06 mm1
c = 19.4080 (11) ÅT = 223 K
β = 94.293 (1)°Block, colourless
V = 1752.86 (16) Å30.47 × 0.23 × 0.23 mm
Z = 2
Data collection top
Bruker AXS SMART CCD
diffractometer
5114 independent reflections
Radiation source: fine-focus sealed tube4182 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.032
φ and ω scansθmax = 30.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1213
Tmin = 0.637, Tmax = 0.783k = 913
14428 measured reflectionsl = 2727
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.093H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0509P)2]
where P = (Fo2 + 2Fc2)/3
5114 reflections(Δ/σ)max < 0.001
187 parametersΔρmax = 0.78 e Å3
0 restraintsΔρmin = 0.33 e Å3
Special details top

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
xyzUiso*/Ueq
Zn0.00000.00000.00000.02500 (8)
S10.03150 (5)0.03070 (4)0.13050 (2)0.02934 (10)
S20.19679 (5)0.18679 (4)0.03145 (2)0.02998 (10)
P10.17621 (5)0.11881 (4)0.12688 (2)0.02725 (11)
O10.15470 (14)0.24414 (12)0.17920 (7)0.0365 (3)
O20.32159 (14)0.06955 (13)0.16340 (7)0.0389 (3)
N10.15511 (14)0.15731 (13)0.01284 (7)0.0237 (3)
C10.0240 (2)0.32011 (17)0.18046 (10)0.0338 (4)
H1A0.00390.32380.22800.041*
H1B0.04890.26950.15220.041*
C20.03691 (19)0.46908 (17)0.15321 (9)0.0306 (4)
H20.05380.46420.10360.037*
C30.1002 (2)0.5465 (2)0.16070 (11)0.0400 (4)
H3A0.09350.64210.14300.060*
H3B0.11890.55000.20910.060*
H3C0.17550.49680.13480.060*
C40.1573 (2)0.5477 (2)0.19104 (12)0.0429 (5)
H4A0.24410.49790.18510.064*
H4B0.14210.55290.23980.064*
H4C0.16280.64270.17240.064*
C50.3920 (2)0.05320 (19)0.13956 (10)0.0357 (4)
H5A0.43020.03310.09520.043*
H5B0.32620.13230.13310.043*
C60.50893 (19)0.09135 (18)0.19304 (10)0.0344 (4)
H60.57130.00830.20030.041*
C70.5930 (3)0.2128 (2)0.16517 (13)0.0549 (6)
H7A0.62740.18530.12140.082*
H7B0.53360.29550.15850.082*
H7C0.67140.23480.19790.082*
C80.4537 (3)0.1300 (2)0.26111 (11)0.0510 (5)
H8A0.53130.15170.29440.077*
H8B0.39340.21220.25500.077*
H8C0.40090.05120.27780.077*
C90.26701 (18)0.13242 (17)0.04790 (9)0.0310 (4)
H90.27660.04280.06810.037*
C100.36960 (18)0.23274 (19)0.05587 (9)0.0333 (4)
H100.44740.21090.08060.040*
C110.35666 (18)0.36515 (18)0.02719 (9)0.0306 (4)
C120.23996 (19)0.39106 (17)0.00840 (9)0.0328 (4)
H120.22700.48030.02830.039*
C130.14289 (18)0.28589 (17)0.01456 (9)0.0286 (3)
H130.06430.30530.03920.034*
C140.4646 (2)0.4793 (2)0.03408 (10)0.0425 (5)
H14A0.41920.56280.05580.051*
H14B0.53490.44560.06430.051*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn0.02500 (15)0.02267 (14)0.02676 (14)0.00978 (10)0.00193 (10)0.00290 (9)
S10.0379 (2)0.02466 (19)0.0254 (2)0.00229 (16)0.00144 (17)0.00206 (14)
S20.0283 (2)0.0246 (2)0.0369 (2)0.00021 (15)0.00156 (17)0.00239 (15)
P10.0298 (2)0.02024 (19)0.0303 (2)0.00595 (15)0.00694 (17)0.00294 (15)
O10.0427 (7)0.0257 (6)0.0391 (7)0.0114 (5)0.0107 (6)0.0099 (5)
O20.0389 (7)0.0274 (6)0.0470 (8)0.0130 (5)0.0180 (6)0.0095 (5)
N10.0232 (7)0.0221 (6)0.0260 (7)0.0060 (5)0.0024 (5)0.0006 (5)
C10.0388 (10)0.0274 (8)0.0357 (9)0.0060 (7)0.0063 (8)0.0030 (7)
C20.0332 (9)0.0276 (8)0.0311 (8)0.0056 (7)0.0035 (7)0.0002 (6)
C30.0374 (10)0.0359 (10)0.0465 (11)0.0113 (8)0.0021 (9)0.0051 (8)
C40.0399 (11)0.0316 (9)0.0568 (13)0.0021 (8)0.0002 (9)0.0016 (8)
C50.0379 (10)0.0286 (9)0.0387 (10)0.0107 (7)0.0089 (8)0.0049 (7)
C60.0309 (9)0.0291 (9)0.0416 (10)0.0072 (7)0.0087 (8)0.0018 (7)
C70.0530 (14)0.0518 (13)0.0591 (14)0.0271 (11)0.0017 (11)0.0033 (10)
C80.0575 (14)0.0532 (13)0.0414 (11)0.0152 (10)0.0031 (10)0.0028 (9)
C90.0299 (9)0.0262 (8)0.0374 (9)0.0050 (7)0.0061 (7)0.0024 (7)
C100.0264 (9)0.0360 (9)0.0385 (9)0.0078 (7)0.0088 (7)0.0005 (7)
C110.0287 (9)0.0349 (9)0.0281 (8)0.0149 (7)0.0008 (7)0.0012 (6)
C120.0367 (10)0.0265 (8)0.0358 (9)0.0125 (7)0.0062 (8)0.0058 (7)
C130.0279 (8)0.0266 (8)0.0317 (8)0.0082 (6)0.0056 (7)0.0050 (6)
C140.0440 (11)0.0495 (11)0.0341 (10)0.0286 (9)0.0037 (9)0.0002 (8)
Geometric parameters (Å, º) top
Zn—N1i2.1301 (12)C4—H4C0.9700
Zn—S12.5448 (4)C5—C61.513 (2)
Zn—S1i2.5448 (4)C5—H5A0.9800
Zn—S22.6218 (4)C5—H5B0.9800
Zn—S2i2.6218 (4)C6—C81.505 (3)
Zn—N12.1301 (12)C6—C71.524 (3)
S1—P11.9847 (6)C6—H60.9900
S2—P11.9840 (6)C7—H7A0.9700
P1—O11.5833 (12)C7—H7B0.9700
P1—O21.5855 (12)C7—H7C0.9700
O1—C11.446 (2)C8—H8A0.9700
O2—C51.436 (2)C8—H8B0.9700
N1—C91.334 (2)C8—H8C0.9700
N1—C131.3347 (19)C9—C101.383 (2)
C1—C21.512 (2)C9—H90.9400
C1—H1A0.9800C10—C111.379 (2)
C1—H1B0.9800C10—H100.9400
C2—C31.520 (2)C11—C121.380 (2)
C2—C41.515 (3)C11—C141.507 (2)
C2—H20.9900C12—C131.373 (2)
C3—H3A0.9700C12—H120.9400
C3—H3B0.9700C13—H130.9400
C3—H3C0.9700C14—C14ii1.493 (4)
C4—H4A0.9700C14—H14A0.9800
C4—H4B0.9700C14—H14B0.9800
S1—Zn—S279.353 (14)C2—C4—H4C109.5
S1—Zn—S2i100.647 (14)H4A—C4—H4C109.5
S1—Zn—N189.71 (4)H4B—C4—H4C109.5
S1—Zn—N1i90.29 (4)O2—C5—C6108.27 (14)
S2—Zn—N189.99 (4)O2—C5—H5A110.0
S2—Zn—N1i90.01 (4)C6—C5—H5A110.0
Zn—S1—P185.114 (19)O2—C5—H5B110.0
Zn—S2—P183.070 (19)C6—C5—H5B110.0
S1—P1—S2112.46 (3)H5A—C5—H5B108.4
S1—P1—O1112.61 (6)C8—C6—C5111.65 (16)
S1—P1—O2111.64 (5)C8—C6—C7111.03 (17)
S2—P1—O1112.55 (5)C5—C6—C7108.66 (16)
S2—P1—O2111.51 (6)C8—C6—H6108.5
O1—P1—O294.88 (6)C5—C6—H6108.5
P1—O1—C1122.46 (11)C7—C6—H6108.5
P1—O2—C5120.79 (11)C6—C7—H7A109.5
N1i—Zn—N1180C6—C7—H7B109.5
N1i—Zn—S1i89.71 (4)H7A—C7—H7B109.5
N1—Zn—S1i90.29 (4)C6—C7—H7C109.5
S1—Zn—S1i180H7A—C7—H7C109.5
N1i—Zn—S290.01 (4)H7B—C7—H7C109.5
S1i—Zn—S2100.647 (14)C6—C8—H8A109.5
N1i—Zn—S2i89.99 (4)C6—C8—H8B109.5
S1i—Zn—S2i79.353 (14)H8A—C8—H8B109.5
S2—Zn—S2i180C6—C8—H8C109.5
C9—N1—C13117.50 (14)H8A—C8—H8C109.5
C9—N1—Zn122.14 (11)H8B—C8—H8C109.5
C13—N1—Zn120.36 (10)N1—C9—C10122.84 (15)
O1—C1—C2111.27 (15)N1—C9—H9118.6
O1—C1—H1A109.4C10—C9—H9118.6
C2—C1—H1A109.4C9—C10—C11119.37 (16)
O1—C1—H1B109.4C9—C10—H10120.3
C2—C1—H1B109.4C11—C10—H10120.3
H1A—C1—H1B108.0C10—C11—C12117.64 (15)
C3—C2—C1108.70 (15)C10—C11—C14122.02 (17)
C3—C2—C4110.51 (15)C12—C11—C14120.34 (17)
C1—C2—C4111.46 (15)C13—C12—C11119.71 (15)
C3—C2—H2108.7C13—C12—H12120.1
C1—C2—H2108.7C11—C12—H12120.1
C4—C2—H2108.7N1—C13—C12122.93 (16)
C2—C3—H3A109.5N1—C13—H13118.5
C2—C3—H3B109.5C12—C13—H13118.5
H3A—C3—H3B109.5C11—C14—C14ii112.22 (19)
C2—C3—H3C109.5C11—C14—H14A109.2
H3A—C3—H3C109.5C14ii—C14—H14A109.2
H3B—C3—H3C109.5C11—C14—H14B109.2
C2—C4—H4A109.5C14ii—C14—H14B109.2
C2—C4—H4B109.5H14A—C14—H14B107.9
H4A—C4—H4B109.5
Symmetry codes: (i) x, y, z; (ii) x1, y+1, z.
 

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