Download citation
Download citation
link to html
The reaction of copper(II) chloride with pyridine-2-thiol affords the title complex, [Cu2Cl2(C10H8N2S)2]n, in which two pyridine-2-thiol mol­ecules have reacted to give a betain ligand and the copper centre has undergone reduction. The copper metal centre exhibits a distorted tetrahedral coordination geometry with bridging chloride and 1-(2-pyrid­yl)pyridinium-2-thiol­ate ligands, giving centrosymmetric dimers further linked into a polymeric chain.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806017028/ww2002sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806017028/ww2002Isup2.hkl
Contains datablock I

CCDC reference: 610923

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.025
  • wR factor = 0.033
  • Data-to-parameter ratio = 8.6

checkCIF/PLATON results

No syntax errors found



Alert level C REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.6664 Proportion of unique data used 0.5556 Ratio reflections to parameters 8.6095 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 8.61 PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 8
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: Xtal3.7 (Hall et al., 2000); program(s) used to solve structure: Xtal 3.7; program(s) used to refine structure: Xtal 3.7; molecular graphics: Xtal 3.7; software used to prepare material for publication: Xtal 3.7.

catena-Poly[[bis[µ-1-(2-pyridyl)pyridinium-2-thiolate]-κ2N:S;κ2S:N- dicopper(II)]-di-µ-chloro] top
Crystal data top
[Cu2Cl2(C10H8N2S)2]Z = 1
Mr = 574.50F(000) = 288
Triclinic, P1Dx = 1.806 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.6268 (11) ÅCell parameters from 2642 reflections
b = 8.7596 (13) Åθ = 2.4–28.3°
c = 9.2748 (14) ŵ = 2.48 mm1
α = 72.340 (2)°T = 298 K
β = 70.924 (2)°Block, red [orange?]
γ = 67.088 (2)°0.23 × 0.12 × 0.09 mm
V = 528.24 (14) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
1455 reflections with F > 3.98σ(F)
φ and ω scansRint = 0.011
Absorption correction: multi-scan
SADABS (Bruker, 1997)
θmax = 28.3°, θmin = 2.4°
Tmin = 0.700, Tmax = 0.804h = 109
4641 measured reflectionsk = 1111
2619 independent reflectionsl = 1112
Refinement top
Refinement on F0 constraints
Least-squares matrix: fullAll H-atom parameters refined
R[F2 > 2σ(F2)] = 0.025 weighting scheme
wR(F2) = 0.033(Δ/σ)max = 0.033
S = 1.09Δρmax = 0.33 e Å3
1455 reflectionsΔρmin = 0.29 e Å3
169 parametersExtinction correction: Larson (1970), Larson (1970)
0 restraintsExtinction coefficient: 394 (120)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.49338 (6)0.00929 (5)0.83260 (4)0.0358 (5)
Cl10.23473 (11)0.09623 (9)0.95283 (8)0.0338 (9)
S10.48155 (11)0.16989 (9)0.59946 (8)0.0300 (9)
C10.6903 (4)0.2044 (3)0.5485 (3)0.026 (3)
C20.8559 (5)0.1619 (4)0.6527 (3)0.033 (4)
C31.0130 (5)0.1807 (4)0.6036 (4)0.039 (4)
C41.0185 (5)0.2453 (5)0.4470 (4)0.045 (4)
C50.8633 (5)0.2905 (4)0.3475 (4)0.036 (4)
N10.7062 (3)0.2732 (3)0.3972 (2)0.024 (3)
N20.5544 (3)0.2239 (3)0.8241 (3)0.028 (3)
C60.7056 (4)0.2661 (4)0.9321 (3)0.036 (3)
C70.7539 (5)0.4044 (4)0.9379 (3)0.037 (3)
C80.6438 (5)0.5069 (4)0.8321 (4)0.039 (4)
C90.4900 (5)0.4642 (4)0.7189 (3)0.035 (3)
C100.4546 (4)0.3216 (3)0.7195 (3)0.025 (3)
H50.856 (5)0.337 (4)0.239 (4)0.040 (8)*
H60.778 (4)0.197 (4)1.010 (3)0.031 (7)*
H31.123 (5)0.149 (4)0.676 (4)0.055 (9)*
H70.856 (5)0.427 (4)1.016 (4)0.050 (9)*
H80.674 (5)0.608 (4)0.834 (3)0.043 (8)*
H90.410 (5)0.525 (4)0.642 (4)0.055 (10)*
H20.851 (5)0.116 (4)0.754 (4)0.033 (8)*
H41.114 (6)0.252 (5)0.405 (4)0.057 (11)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0391 (3)0.0415 (3)0.0298 (3)0.0178 (3)0.0107 (2)0.0020 (2)
Cl10.0285 (5)0.0450 (5)0.0292 (4)0.0109 (4)0.0069 (4)0.0105 (4)
S10.0296 (5)0.0378 (4)0.0267 (4)0.0178 (4)0.0096 (4)0.0001 (4)
C10.0282 (17)0.0261 (14)0.0230 (14)0.0091 (14)0.0068 (14)0.0031 (13)
C20.030 (2)0.0458 (19)0.0220 (16)0.0148 (18)0.0066 (17)0.0002 (16)
C30.025 (2)0.055 (2)0.0337 (18)0.0176 (18)0.0060 (17)0.0011 (17)
C40.033 (2)0.067 (3)0.038 (2)0.023 (2)0.014 (2)0.003 (2)
C50.033 (2)0.049 (2)0.0248 (16)0.0148 (19)0.0134 (17)0.0002 (16)
N10.0226 (14)0.0294 (13)0.0216 (12)0.0094 (12)0.0091 (12)0.0015 (11)
N20.0300 (14)0.0304 (12)0.0253 (12)0.0135 (12)0.0058 (12)0.0033 (11)
C60.0338 (19)0.0396 (16)0.0307 (16)0.0144 (16)0.0014 (16)0.0062 (15)
C70.035 (2)0.0396 (17)0.0346 (17)0.0206 (17)0.0052 (17)0.0041 (15)
C80.047 (2)0.0321 (16)0.0438 (19)0.0218 (18)0.0157 (18)0.0029 (15)
C90.040 (2)0.0295 (15)0.0353 (16)0.0131 (16)0.0081 (17)0.0059 (15)
C100.0255 (17)0.0288 (14)0.0214 (14)0.0095 (15)0.0103 (14)0.0017 (13)
Geometric parameters (Å, º) top
Cu1—Cl12.3384 (10)C5—N11.360 (5)
Cu1—S12.2518 (8)C5—H50.95 (3)
Cu1—N22.133 (3)N1—C101.454 (3)
Cu1—Cu13.1254 (8)N2—C61.350 (4)
Cu1—Cl12.4579 (8)N2—C101.329 (4)
S1—C11.697 (3)C6—C71.379 (6)
C1—C21.421 (4)C6—H60.97 (3)
C1—N11.375 (3)C7—C81.372 (4)
C2—C31.352 (6)C7—H70.91 (3)
C2—H20.91 (3)C8—C91.384 (4)
C3—C41.398 (5)C8—H80.99 (4)
C3—H30.96 (4)C9—C101.380 (5)
C4—C51.356 (5)C9—H90.93 (4)
C4—H40.91 (5)
Cu1···C13.179 (3)C5···C102.401 (5)
Cu1···C23.309 (4)C5···H41.94 (5)
Cu1···C53.251 (3)N1···N22.356 (3)
Cu1···N13.215 (2)N1···C92.450 (4)
Cu1···C63.022 (4)N1···H51.97 (4)
Cu1···C103.095 (3)N1···H92.57 (4)
Cu1···H62.99 (3)N2···C72.396 (5)
Cu1···H22.77 (4)N2···C82.790 (5)
Cl1···H62.74 (4)N2···C92.399 (5)
S1···C22.760 (4)N2···H61.99 (3)
S1···N12.672 (3)C6···C82.378 (5)
S1···C102.968 (3)C6···C92.713 (4)
C1···C32.424 (5)C6···C102.275 (4)
C1···C42.814 (6)C6···H71.98 (4)
C1···C52.402 (5)C7···C92.367 (4)
C1···C102.448 (3)C7···C102.686 (4)
C1···H22.01 (3)C7···H62.04 (4)
C2···C42.388 (6)C7···H82.07 (4)
C2···C52.721 (4)C8···C102.370 (5)
C2···N12.359 (3)C8···H72.01 (3)
C2···H32.02 (4)C8···H92.05 (3)
C3···C52.360 (4)C9···H82.07 (4)
C3···N12.721 (4)C10···H52.47 (4)
C3···H21.97 (4)C10···H91.99 (4)
C3···H42.06 (4)H5···H42.29 (5)
C4···N12.369 (5)H6···H72.29 (6)
C4···H52.04 (3)H3···H22.30 (6)
C4···H32.04 (3)H3···H42.38 (5)
C5···N22.971 (4)H7···H82.38 (5)
Cl1—Cu1—S1119.35 (3)C4—C5—N1121.5 (3)
Cl1—Cu1—N2110.16 (7)C4—C5—H5123 (2)
Cl1—Cu1—Cu151.02 (2)N1—C5—H5115 (2)
Cl1—Cu1—Cl198.71 (3)C1—N1—C5122.9 (2)
S1—Cu1—N2110.08 (7)C1—N1—C10119.9 (3)
S1—Cu1—Cu1135.15 (3)C5—N1—C10117.1 (2)
S1—Cu1—Cl1115.80 (3)Cu1—N2—C6118.6 (2)
N2—Cu1—Cu1113.93 (6)Cu1—N2—C10125.1 (2)
N2—Cu1—Cl1100.84 (6)C6—N2—C10116.3 (3)
Cu1—Cu1—Cl147.69 (2)N2—C6—C7122.8 (3)
Cu1—Cl1—Cu181.29 (3)N2—C6—H6117 (2)
Cu1—S1—C1106.38 (9)C7—C6—H6120 (2)
S1—C1—C2124.3 (2)C6—C7—C8119.7 (3)
S1—C1—N1120.5 (2)C6—C7—H7118 (3)
C2—C1—N1115.1 (3)C8—C7—H7122 (3)
C1—C2—C3121.9 (3)C7—C8—C9118.4 (4)
C1—C2—H2118 (2)C7—C8—H8121.4 (16)
C3—C2—H2120 (2)C9—C8—H8120.2 (16)
C2—C3—C4120.6 (3)C8—C9—C10118.1 (3)
C2—C3—H3120 (2)C8—C9—H9124 (3)
C4—C3—H3119 (2)C10—C9—H9118 (3)
C3—C4—C5117.9 (4)N2—C10—C9124.6 (3)
C3—C4—H4125 (2)N2—C10—N1115.6 (3)
C5—C4—H4117 (2)C9—C10—N1119.7 (2)
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds