A one-dimensional coordination polymer, catena-poly[[[[N-ethyl-N-(pyridin-4-ylmeth­yl)di­thio­carbamato-κ2S,S′]zinc(II)]-μ2-N-ethyl-N-(pyridin-4-ylmeth­yl)di­thio­carbamato-κ3S,S′:N] 4-methyl­pyridine hemisolvate]

Poplaukhin, P.; Arman, H.D.; Tiekink, E.R.T.

doi:10.1107/S2056989017010179

A one-dimensional coordination polymer, catena-poly[[[[N-ethyl-N-(pyridin-4-ylmethyl)dithiocarbamato-κ²S,S′]zinc(II)]-μ₂-N-ethyl-N-(pyridin-4-ylmethyl)dithiocarbamato-κ³S,S′:N] 4-methylpyridine hemisolvate]

P. Poplaukhin, H. D. Arman and E. R. T. Tiekink

The title compound, {Zn[S₂CN(Et)CH₂py]₂.(4-methylpyridine)_0.5}_n, is a one-dimensional coordination polymer with a zigzag topology.

Keywords: crystal structure; coordination polymer; zinc; dithiocarbamate; methylpyridine.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989017010179/hb7691sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S2056989017010179/hb7691Isup2.hkl Contains datablock I

CCDC reference: 1561011

checkCIF report

Key indicators

Single-crystal X-ray study
T = 98 K
Mean (C-C) = 0.005 Å
R factor = 0.053
wR factor = 0.120
Data-to-parameter ratio = 17.7

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      5.102 Check
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         21 Report

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       0.50 Check
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Zn1    --  S2      ..        9.2 s.u.
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min)           4 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         18 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   8 ALERT level G = General information/check it is not something unexpected

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

Computing details top

Data collection: CrystalClear (Molecular Structure Corporation & Rigaku, 2005); cell refinement: CrystalClear (Molecular Structure Corporation & Rigaku, 2005); data reduction: CrystalClear (Molecular Structure Corporation & Rigaku, 2005); program(s) used to solve structure: SHELXS (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006); software used to prepare material for publication: publCIF (Westrip, 2010).

catena-Poly[[[[N-ethyl-N-(pyridin-4-ylmethyl)dithiocarbamato-κ²S,S']zinc(II)]-µ-₂-N-ethyl-N-(pyridin-4-ylmethyl)dithiocarbamato-κ³S,S':N] 4-methylpyridine hemisolvate] top

Crystal data top

[Zn(C₉H₁₁N₂S₂)₂]·0.5C₆H₇N	Z = 4
M_r = 534.57	F(000) = 1108
Triclinic, P1	D_x = 1.491 Mg m⁻³
a = 9.419 (2) Å	Mo Kα radiation, λ = 0.71069 Å
b = 15.299 (4) Å	Cell parameters from 10781 reflections
c = 17.149 (4) Å	θ = 2.2–40.7°
α = 88.871 (9)°	µ = 1.40 mm⁻¹
β = 83.914 (8)°	T = 98 K
γ = 75.766 (6)°	Block, colourless
V = 2381.8 (10) Å³	0.30 × 0.20 × 0.08 mm

Data collection top

AFC12K/SATURN724 diffractometer	9827 independent reflections
Radiation source: fine-focus sealed tube	8634 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.037
ω scans	θ_max = 26.5°, θ_min = 2.2°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −11→11
T_min = 0.549, T_max = 1	k = −19→18
13748 measured reflections	l = −21→21

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.053	H-atom parameters constrained
wR(F²) = 0.120	w = 1/[σ²(F_o²) + (0.0424P)² + 1.244P] where P = (F_o² + 2F_c²)/3
S = 1.14	(Δ/σ)_max = 0.001
9827 reflections	Δρ_max = 0.55 e Å⁻³
555 parameters	Δρ_min = −0.81 e Å⁻³

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Zn1	0.54704 (5)	0.72964 (3)	0.93393 (2)	0.01760 (11)
Zn2	0.43549 (5)	0.25774 (3)	0.57576 (2)	0.01760 (11)
S1	0.32468 (10)	0.83898 (6)	0.96346 (5)	0.01963 (19)
S2	0.58234 (10)	0.88714 (6)	0.87543 (5)	0.01821 (18)
S3	0.78618 (10)	0.68982 (6)	0.97969 (5)	0.01919 (19)
S4	0.53708 (10)	0.61206 (6)	1.03606 (5)	0.01912 (19)
S5	0.67047 (10)	0.28992 (6)	0.55549 (5)	0.0212 (2)
S6	0.40191 (10)	0.42263 (6)	0.61908 (5)	0.01971 (19)
S7	0.20336 (10)	0.27671 (6)	0.52307 (5)	0.02089 (19)
S8	0.46521 (10)	0.12755 (6)	0.48528 (5)	0.0217 (2)
N1	0.3378 (3)	1.0087 (2)	0.92953 (16)	0.0176 (6)
N2	0.4298 (3)	1.19659 (19)	0.68468 (17)	0.0187 (6)
N3	0.8009 (3)	0.56341 (19)	1.09051 (17)	0.0173 (6)
N4	1.0896 (4)	0.7366 (3)	1.2448 (2)	0.0345 (8)
N5	0.6620 (3)	0.46253 (19)	0.58467 (17)	0.0178 (6)
N6	0.5447 (3)	0.66729 (19)	0.82948 (16)	0.0162 (6)
N7	0.2023 (3)	0.1338 (2)	0.43693 (17)	0.0198 (6)
N8	−0.0182 (4)	0.3770 (2)	0.24530 (18)	0.0260 (7)
N9	0.7781 (4)	0.1256 (2)	0.2852 (2)	0.0318 (8)
C1	0.4081 (4)	0.9211 (2)	0.92226 (19)	0.0175 (7)
C2	0.1861 (4)	1.0407 (3)	0.9680 (2)	0.0258 (8)
H2A	0.1900	1.0664	1.0200	0.031*
H2B	0.1414	0.9886	0.9764	0.031*
C3	0.0895 (4)	1.1112 (3)	0.9207 (2)	0.0242 (8)
H3A	−0.0104	1.1283	0.9479	0.036*
H3B	0.0862	1.0865	0.8688	0.036*
H3C	0.1299	1.1644	0.9148	0.036*
C4	0.4188 (4)	1.0786 (2)	0.91370 (19)	0.0186 (7)
H4A	0.5225	1.0528	0.9235	0.022*
H4B	0.3775	1.1282	0.9520	0.022*
C5	0.4183 (4)	1.1186 (2)	0.8325 (2)	0.0183 (7)
C6	0.4609 (4)	1.1986 (2)	0.8213 (2)	0.0187 (7)
H6	0.4855	1.2282	0.8643	0.022*
C7	0.4674 (4)	1.2355 (2)	0.7466 (2)	0.0194 (7)
H7	0.4992	1.2897	0.7391	0.023*
C8	0.3872 (4)	1.1200 (2)	0.6959 (2)	0.0192 (7)
H8	0.3598	1.0928	0.6525	0.023*
C9	0.3813 (4)	1.0782 (2)	0.76892 (19)	0.0185 (7)
H9	0.3522	1.0230	0.7747	0.022*
C10	0.7165 (4)	0.6157 (2)	1.04110 (19)	0.0151 (7)
C11	0.7438 (4)	0.4998 (2)	1.1437 (2)	0.0212 (8)
H11A	0.6378	0.5255	1.1596	0.025*
H11B	0.7957	0.4922	1.1916	0.025*
C12	0.7640 (4)	0.4080 (3)	1.1055 (2)	0.0248 (8)
H12A	0.7334	0.3664	1.1441	0.037*
H12B	0.8678	0.3843	1.0861	0.037*
H12C	0.7036	0.4143	1.0615	0.037*
C13	0.9591 (4)	0.5577 (2)	1.0897 (2)	0.0185 (7)
H13A	0.9985	0.5688	1.0355	0.022*
H13B	1.0092	0.4955	1.1036	0.022*
C14	0.9978 (4)	0.6223 (2)	1.1441 (2)	0.0185 (7)
C15	1.1310 (4)	0.6461 (3)	1.1276 (2)	0.0277 (9)
H15	1.1941	0.6238	1.0816	0.033*
C16	1.1711 (5)	0.7026 (3)	1.1786 (3)	0.0359 (10)
H16	1.2623	0.7183	1.1658	0.043*
C17	0.9631 (5)	0.7129 (3)	1.2598 (2)	0.0283 (9)
H17	0.9029	0.7356	1.3066	0.034*
C18	0.9122 (4)	0.6575 (3)	1.2122 (2)	0.0249 (8)
H18	0.8197	0.6438	1.2261	0.030*
C19	0.5864 (4)	0.3983 (2)	0.58684 (19)	0.0175 (7)
C20	0.8195 (4)	0.4443 (3)	0.5556 (2)	0.0305 (9)
H20A	0.8293	0.4685	0.5018	0.037*
H20B	0.8611	0.3783	0.5526	0.037*
C21	0.9081 (4)	0.4856 (3)	0.6068 (2)	0.0281 (9)
H21A	1.0129	0.4660	0.5879	0.042*
H21B	0.8924	0.4660	0.6611	0.042*
H21C	0.8761	0.5515	0.6044	0.042*
C22	0.5849 (4)	0.5575 (2)	0.5968 (2)	0.0202 (8)
H22A	0.4857	0.5667	0.5789	0.024*
H22B	0.6388	0.5945	0.5629	0.024*
C23	0.5673 (4)	0.5923 (2)	0.68008 (19)	0.0170 (7)
C24	0.6113 (4)	0.5384 (2)	0.7445 (2)	0.0181 (7)
H24	0.6492	0.4751	0.7381	0.022*
C25	0.5989 (4)	0.5782 (2)	0.8170 (2)	0.0184 (7)
H25	0.6300	0.5411	0.8601	0.022*
C26	0.4962 (4)	0.7180 (2)	0.7679 (2)	0.0189 (7)
H26	0.4533	0.7806	0.7762	0.023*
C27	0.5060 (4)	0.6832 (2)	0.6938 (2)	0.0205 (8)
H27	0.4707	0.7215	0.6521	0.025*
C28	0.2825 (4)	0.1734 (2)	0.4770 (2)	0.0182 (7)
C29	0.2630 (4)	0.0457 (2)	0.3968 (2)	0.0241 (8)
H29A	0.3719	0.0314	0.3930	0.029*
H29B	0.2337	0.0499	0.3428	0.029*
C30	0.2093 (5)	−0.0302 (3)	0.4398 (3)	0.0323 (10)
H30A	0.2525	−0.0872	0.4115	0.048*
H30B	0.1016	−0.0172	0.4423	0.048*
H30C	0.2390	−0.0351	0.4930	0.048*
C31	0.0470 (4)	0.1766 (2)	0.4283 (2)	0.0213 (8)
H31A	−0.0014	0.2049	0.4788	0.026*
H31B	−0.0031	0.1296	0.4156	0.026*
C32	0.0291 (4)	0.2475 (2)	0.36478 (19)	0.0167 (7)
C33	0.1391 (4)	0.2508 (3)	0.3047 (2)	0.0229 (8)
H33	0.2329	0.2094	0.3032	0.027*
C34	0.1093 (4)	0.3154 (3)	0.2470 (2)	0.0264 (9)
H34	0.1849	0.3159	0.2058	0.032*
C35	−0.1227 (4)	0.3728 (3)	0.3038 (2)	0.0275 (9)
H35	−0.2148	0.4157	0.3042	0.033*
C36	−0.1056 (4)	0.3105 (3)	0.3632 (2)	0.0231 (8)
H36	−0.1845	0.3105	0.4027	0.028*
C37	0.8173 (4)	0.0465 (3)	0.3202 (2)	0.0282 (9)
H37	0.7525	0.0328	0.3624	0.034*
C38	0.9486 (4)	−0.0178 (3)	0.2986 (2)	0.0288 (9)
H38	0.9703	−0.0742	0.3245	0.035*
C39	1.0473 (4)	0.0021 (3)	0.2383 (2)	0.0269 (8)
C40	1.0051 (5)	0.0859 (3)	0.2018 (2)	0.0322 (9)
H40	1.0677	0.1027	0.1602	0.039*
C41	0.8712 (5)	0.1440 (3)	0.2271 (3)	0.0353 (10)
H41	0.8444	0.2004	0.2015	0.042*
C42	1.1917 (5)	−0.0633 (3)	0.2133 (3)	0.0387 (11)
H42A	1.2049	−0.1155	0.2482	0.058*
H42B	1.2722	−0.0337	0.2161	0.058*
H42C	1.1921	−0.0833	0.1593	0.058*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Zn1	0.0182 (2)	0.0187 (2)	0.0157 (2)	−0.00322 (16)	−0.00350 (16)	−0.00183 (16)
Zn2	0.0214 (2)	0.0196 (2)	0.0143 (2)	−0.00902 (17)	−0.00376 (16)	0.00265 (16)
S1	0.0195 (5)	0.0172 (4)	0.0221 (5)	−0.0057 (3)	0.0010 (3)	0.0019 (3)
S2	0.0184 (4)	0.0189 (4)	0.0176 (4)	−0.0056 (3)	−0.0010 (3)	0.0013 (3)
S3	0.0194 (5)	0.0199 (4)	0.0201 (4)	−0.0077 (4)	−0.0040 (3)	0.0040 (3)
S4	0.0170 (4)	0.0214 (5)	0.0211 (4)	−0.0079 (3)	−0.0044 (3)	0.0017 (3)
S5	0.0227 (5)	0.0166 (4)	0.0240 (5)	−0.0072 (4)	0.0047 (4)	−0.0042 (3)
S6	0.0192 (5)	0.0188 (4)	0.0213 (4)	−0.0052 (3)	−0.0014 (3)	−0.0017 (3)
S7	0.0222 (5)	0.0199 (4)	0.0208 (5)	−0.0040 (4)	−0.0051 (4)	−0.0024 (3)
S8	0.0195 (5)	0.0237 (5)	0.0222 (5)	−0.0039 (4)	−0.0059 (3)	−0.0023 (4)
N1	0.0176 (16)	0.0186 (15)	0.0157 (15)	−0.0037 (12)	−0.0003 (11)	0.0021 (12)
N2	0.0240 (17)	0.0169 (15)	0.0171 (15)	−0.0075 (12)	−0.0049 (12)	0.0042 (12)
N3	0.0167 (15)	0.0166 (15)	0.0200 (15)	−0.0055 (12)	−0.0051 (12)	0.0022 (12)
N4	0.038 (2)	0.038 (2)	0.032 (2)	−0.0151 (17)	−0.0091 (16)	−0.0055 (16)
N5	0.0215 (16)	0.0153 (15)	0.0185 (15)	−0.0095 (12)	0.0012 (12)	−0.0023 (12)
N6	0.0150 (15)	0.0174 (15)	0.0168 (15)	−0.0042 (12)	−0.0038 (11)	−0.0019 (11)
N7	0.0173 (16)	0.0196 (16)	0.0224 (16)	−0.0027 (12)	−0.0062 (12)	−0.0001 (12)
N8	0.0211 (17)	0.0340 (19)	0.0215 (17)	−0.0042 (14)	−0.0028 (13)	0.0042 (14)
N9	0.028 (2)	0.0290 (19)	0.039 (2)	−0.0058 (15)	−0.0105 (16)	−0.0053 (16)
C1	0.0194 (18)	0.0211 (18)	0.0123 (16)	−0.0049 (14)	−0.0026 (13)	−0.0005 (13)
C2	0.022 (2)	0.024 (2)	0.028 (2)	−0.0031 (16)	0.0052 (16)	0.0058 (16)
C3	0.020 (2)	0.027 (2)	0.026 (2)	−0.0041 (15)	−0.0064 (15)	0.0005 (16)
C4	0.0234 (19)	0.0183 (18)	0.0155 (17)	−0.0070 (14)	−0.0042 (14)	−0.0003 (14)
C5	0.0152 (18)	0.0196 (18)	0.0203 (18)	−0.0050 (14)	−0.0009 (13)	0.0013 (14)
C6	0.0215 (19)	0.0168 (17)	0.0190 (18)	−0.0061 (14)	−0.0036 (14)	−0.0003 (14)
C7	0.0222 (19)	0.0175 (18)	0.0207 (18)	−0.0092 (14)	−0.0030 (14)	0.0022 (14)
C8	0.0225 (19)	0.0207 (18)	0.0153 (17)	−0.0064 (15)	−0.0033 (14)	−0.0001 (14)
C9	0.025 (2)	0.0180 (17)	0.0153 (17)	−0.0103 (15)	−0.0035 (14)	−0.0002 (14)
C10	0.0172 (17)	0.0121 (16)	0.0164 (17)	−0.0040 (13)	−0.0016 (13)	−0.0030 (13)
C11	0.0202 (19)	0.0246 (19)	0.0213 (19)	−0.0107 (15)	−0.0034 (14)	0.0083 (15)
C12	0.024 (2)	0.024 (2)	0.031 (2)	−0.0141 (16)	−0.0082 (16)	0.0081 (16)
C13	0.0141 (17)	0.0193 (18)	0.0216 (18)	−0.0024 (14)	−0.0031 (14)	−0.0004 (14)
C14	0.0183 (18)	0.0182 (17)	0.0200 (18)	−0.0044 (14)	−0.0076 (14)	0.0041 (14)
C15	0.023 (2)	0.030 (2)	0.030 (2)	−0.0088 (17)	0.0029 (16)	−0.0066 (17)
C16	0.028 (2)	0.045 (3)	0.041 (3)	−0.020 (2)	−0.0033 (19)	−0.008 (2)
C17	0.031 (2)	0.031 (2)	0.023 (2)	−0.0057 (17)	−0.0042 (16)	−0.0016 (16)
C18	0.023 (2)	0.024 (2)	0.028 (2)	−0.0068 (16)	−0.0029 (16)	0.0010 (16)
C19	0.0235 (19)	0.0225 (18)	0.0086 (16)	−0.0096 (15)	−0.0014 (13)	0.0000 (13)
C20	0.026 (2)	0.034 (2)	0.034 (2)	−0.0154 (18)	0.0086 (17)	−0.0108 (18)
C21	0.028 (2)	0.029 (2)	0.030 (2)	−0.0108 (17)	−0.0022 (17)	−0.0037 (17)
C22	0.032 (2)	0.0171 (18)	0.0138 (17)	−0.0101 (15)	−0.0033 (14)	0.0015 (14)
C23	0.0177 (18)	0.0224 (18)	0.0141 (17)	−0.0111 (14)	−0.0007 (13)	−0.0010 (14)
C24	0.0208 (19)	0.0135 (17)	0.0199 (18)	−0.0041 (14)	−0.0019 (14)	0.0006 (14)
C25	0.0225 (19)	0.0192 (18)	0.0159 (17)	−0.0096 (15)	−0.0020 (14)	0.0034 (14)
C26	0.0204 (19)	0.0157 (17)	0.0208 (18)	−0.0033 (14)	−0.0068 (14)	0.0010 (14)
C27	0.0215 (19)	0.0202 (18)	0.0210 (18)	−0.0057 (15)	−0.0072 (14)	0.0039 (15)
C28	0.0196 (18)	0.0202 (18)	0.0166 (17)	−0.0076 (14)	−0.0043 (14)	0.0049 (14)
C29	0.025 (2)	0.0213 (19)	0.028 (2)	−0.0065 (16)	−0.0086 (16)	−0.0061 (16)
C30	0.033 (2)	0.020 (2)	0.047 (3)	−0.0070 (17)	−0.0152 (19)	0.0016 (18)
C31	0.0170 (18)	0.0229 (19)	0.0258 (19)	−0.0067 (15)	−0.0058 (14)	0.0007 (15)
C32	0.0191 (18)	0.0188 (17)	0.0133 (16)	−0.0059 (14)	−0.0041 (13)	−0.0020 (13)
C33	0.0158 (18)	0.028 (2)	0.026 (2)	−0.0065 (15)	−0.0048 (14)	0.0016 (16)
C34	0.020 (2)	0.038 (2)	0.023 (2)	−0.0103 (17)	−0.0006 (15)	0.0019 (17)
C35	0.023 (2)	0.030 (2)	0.024 (2)	0.0010 (16)	0.0029 (16)	0.0011 (16)
C36	0.022 (2)	0.028 (2)	0.0168 (18)	−0.0025 (16)	−0.0002 (14)	−0.0025 (15)
C37	0.024 (2)	0.040 (2)	0.025 (2)	−0.0143 (18)	−0.0054 (16)	−0.0079 (17)
C38	0.025 (2)	0.033 (2)	0.034 (2)	−0.0124 (17)	−0.0104 (17)	−0.0052 (18)
C39	0.021 (2)	0.030 (2)	0.033 (2)	−0.0088 (16)	−0.0095 (16)	−0.0062 (17)
C40	0.033 (2)	0.036 (2)	0.028 (2)	−0.0092 (19)	−0.0010 (17)	−0.0058 (18)
C41	0.040 (3)	0.032 (2)	0.036 (2)	−0.009 (2)	−0.014 (2)	0.0038 (19)
C42	0.028 (2)	0.034 (2)	0.054 (3)	−0.0081 (19)	−0.001 (2)	−0.013 (2)

Geometric parameters (Å, º) top

Zn1—N6	2.050 (3)	C12—H12A	0.9800
Zn1—S1	2.3510 (11)	C12—H12B	0.9800
Zn1—S2	2.6741 (11)	C12—H12C	0.9800
Zn1—S3	2.3962 (11)	C13—C14	1.505 (5)
Zn1—S4	2.4972 (11)	C13—H13A	0.9900
Zn2—N2ⁱ	2.074 (3)	C13—H13B	0.9900
Zn2—S5	2.3723 (11)	C14—C18	1.384 (5)
Zn2—S6	2.5783 (12)	C14—C15	1.391 (5)
Zn2—S7	2.4036 (11)	C15—C16	1.384 (6)
Zn2—S8	2.4917 (12)	C15—H15	0.9500
S1—C1	1.740 (4)	C16—H16	0.9500
S2—C1	1.710 (4)	C17—C18	1.389 (5)
S3—C10	1.732 (3)	C17—H17	0.9500
S4—C10	1.715 (3)	C18—H18	0.9500
S5—C19	1.721 (4)	C20—C21	1.518 (5)
S6—C19	1.718 (4)	C20—H20A	0.9900
S7—C28	1.738 (4)	C20—H20B	0.9900
S8—C28	1.711 (4)	C21—H21A	0.9800
N1—C1	1.342 (4)	C21—H21B	0.9800
N1—C4	1.465 (4)	C21—H21C	0.9800
N1—C2	1.478 (5)	C22—C23	1.513 (5)
N2—C8	1.333 (4)	C22—H22A	0.9900
N2—C7	1.348 (5)	C22—H22B	0.9900
N2—Zn2ⁱⁱ	2.074 (3)	C23—C27	1.383 (5)
N3—C10	1.339 (4)	C23—C24	1.402 (5)
N3—C13	1.469 (4)	C24—C25	1.377 (5)
N3—C11	1.479 (4)	C24—H24	0.9500
N4—C17	1.328 (5)	C25—H25	0.9500
N4—C16	1.339 (6)	C26—C27	1.372 (5)
N5—C19	1.345 (4)	C26—H26	0.9500
N5—C22	1.463 (4)	C27—H27	0.9500
N5—C20	1.475 (5)	C29—C30	1.525 (5)
N6—C26	1.350 (4)	C29—H29A	0.9900
N6—C25	1.345 (4)	C29—H29B	0.9900
N7—C28	1.327 (4)	C30—H30A	0.9800
N7—C31	1.469 (4)	C30—H30B	0.9800
N7—C29	1.481 (5)	C30—H30C	0.9800
N8—C34	1.335 (5)	C31—C32	1.515 (5)
N8—C35	1.341 (5)	C31—H31A	0.9900
N9—C37	1.327 (5)	C31—H31B	0.9900
N9—C41	1.329 (6)	C32—C33	1.391 (5)
C2—C3	1.513 (5)	C32—C36	1.394 (5)
C2—H2A	0.9900	C33—C34	1.384 (5)
C2—H2B	0.9900	C33—H33	0.9500
C3—H3A	0.9800	C34—H34	0.9500
C3—H3B	0.9800	C35—C36	1.376 (5)
C3—H3C	0.9800	C35—H35	0.9500
C4—C5	1.510 (5)	C36—H36	0.9500
C4—H4A	0.9900	C37—C38	1.398 (6)
C4—H4B	0.9900	C37—H37	0.9500
C5—C9	1.381 (5)	C38—C39	1.396 (6)
C5—C6	1.383 (5)	C38—H38	0.9500
C6—C7	1.391 (5)	C39—C40	1.401 (6)
C6—H6	0.9500	C39—C42	1.503 (6)
C7—H7	0.9500	C40—C41	1.384 (6)
C8—C9	1.397 (5)	C40—H40	0.9500
C8—H8	0.9500	C41—H41	0.9500
C9—H9	0.9500	C42—H42A	0.9800
C11—C12	1.521 (5)	C42—H42B	0.9800
C11—H11A	0.9900	C42—H42C	0.9800
C11—H11B	0.9900

N6—Zn1—S1	109.98 (8)	C18—C14—C13	124.4 (3)
N6—Zn1—S3	111.76 (9)	C15—C14—C13	118.7 (3)
S1—Zn1—S3	137.18 (4)	C16—C15—C14	119.5 (4)
N6—Zn1—S4	105.21 (8)	C16—C15—H15	120.2
S1—Zn1—S4	103.71 (4)	C14—C15—H15	120.2
S3—Zn1—S4	74.11 (3)	N4—C16—C15	124.2 (4)
N6—Zn1—S2	97.62 (8)	N4—C16—H16	117.9
S1—Zn1—S2	71.89 (3)	C15—C16—H16	117.9
S3—Zn1—S2	93.44 (3)	N4—C17—C18	124.8 (4)
S4—Zn1—S2	156.73 (3)	N4—C17—H17	117.6
N2ⁱ—Zn2—S5	105.06 (9)	C18—C17—H17	117.6
N2ⁱ—Zn2—S7	110.48 (9)	C14—C18—C17	119.2 (4)
S5—Zn2—S7	144.31 (4)	C14—C18—H18	120.4
N2ⁱ—Zn2—S8	101.93 (9)	C17—C18—H18	120.4
S5—Zn2—S8	102.19 (4)	N5—C19—S6	120.9 (3)
S7—Zn2—S8	73.89 (3)	N5—C19—S5	121.2 (3)
N2ⁱ—Zn2—S6	99.72 (9)	S6—C19—S5	117.9 (2)
S5—Zn2—S6	72.94 (3)	N5—C20—C21	113.1 (3)
S7—Zn2—S6	97.50 (3)	N5—C20—H20A	108.9
S8—Zn2—S6	158.31 (3)	C21—C20—H20A	108.9
C1—S1—Zn1	89.47 (13)	N5—C20—H20B	108.9
C1—S2—Zn1	79.95 (12)	C21—C20—H20B	108.9
C10—S3—Zn1	85.51 (12)	H20A—C20—H20B	107.8
C10—S4—Zn1	82.71 (11)	C20—C21—H21A	109.5
C19—S5—Zn2	87.66 (12)	C20—C21—H21B	109.5
C19—S6—Zn2	81.29 (12)	H21A—C21—H21B	109.5
C28—S7—Zn2	85.37 (12)	C20—C21—H21C	109.5
C28—S8—Zn2	83.19 (13)	H21A—C21—H21C	109.5
C1—N1—C4	120.4 (3)	H21B—C21—H21C	109.5
C1—N1—C2	123.2 (3)	N5—C22—C23	115.9 (3)
C4—N1—C2	115.2 (3)	N5—C22—H22A	108.3
C8—N2—C7	118.4 (3)	C23—C22—H22A	108.3
C8—N2—Zn2ⁱⁱ	121.8 (2)	N5—C22—H22B	108.3
C7—N2—Zn2ⁱⁱ	119.7 (2)	C23—C22—H22B	108.3
C10—N3—C13	122.7 (3)	H22A—C22—H22B	107.4
C10—N3—C11	121.6 (3)	C27—C23—C24	117.7 (3)
C13—N3—C11	115.4 (3)	C27—C23—C22	118.3 (3)
C17—N4—C16	115.5 (4)	C24—C23—C22	124.1 (3)
C19—N5—C22	120.7 (3)	C25—C24—C23	119.2 (3)
C19—N5—C20	122.2 (3)	C25—C24—H24	120.4
C22—N5—C20	116.1 (3)	C23—C24—H24	120.4
C26—N6—C25	117.4 (3)	N6—C25—C24	123.0 (3)
C26—N6—Zn1	119.1 (2)	N6—C25—H25	118.5
C25—N6—Zn1	123.3 (2)	C24—C25—H25	118.5
C28—N7—C31	121.5 (3)	N6—C26—C27	122.9 (3)
C28—N7—C29	122.7 (3)	N6—C26—H26	118.5
C31—N7—C29	115.8 (3)	C27—C26—H26	118.5
C34—N8—C35	115.7 (3)	C26—C27—C23	119.8 (3)
C37—N9—C41	117.2 (4)	C26—C27—H27	120.1
N1—C1—S2	121.6 (3)	C23—C27—H27	120.1
N1—C1—S1	120.2 (3)	N7—C28—S8	122.7 (3)
S2—C1—S1	118.2 (2)	N7—C28—S7	120.1 (3)
N1—C2—C3	112.9 (3)	S8—C28—S7	117.1 (2)
N1—C2—H2A	109.0	N7—C29—C30	112.2 (3)
C3—C2—H2A	109.0	N7—C29—H29A	109.2
N1—C2—H2B	109.0	C30—C29—H29A	109.2
C3—C2—H2B	109.0	N7—C29—H29B	109.2
H2A—C2—H2B	107.8	C30—C29—H29B	109.2
C2—C3—H3A	109.5	H29A—C29—H29B	107.9
C2—C3—H3B	109.5	C29—C30—H30A	109.5
H3A—C3—H3B	109.5	C29—C30—H30B	109.5
C2—C3—H3C	109.5	H30A—C30—H30B	109.5
H3A—C3—H3C	109.5	C29—C30—H30C	109.5
H3B—C3—H3C	109.5	H30A—C30—H30C	109.5
N1—C4—C5	116.8 (3)	H30B—C30—H30C	109.5
N1—C4—H4A	108.1	N7—C31—C32	112.6 (3)
C5—C4—H4A	108.1	N7—C31—H31A	109.1
N1—C4—H4B	108.1	C32—C31—H31A	109.1
C5—C4—H4B	108.1	N7—C31—H31B	109.1
H4A—C4—H4B	107.3	C32—C31—H31B	109.1
C9—C5—C6	118.7 (3)	H31A—C31—H31B	107.8
C9—C5—C4	123.3 (3)	C33—C32—C36	117.4 (3)
C6—C5—C4	117.9 (3)	C33—C32—C31	123.1 (3)
C5—C6—C7	119.4 (3)	C36—C32—C31	119.4 (3)
C5—C6—H6	120.3	C34—C33—C32	118.8 (4)
C7—C6—H6	120.3	C34—C33—H33	120.6
N2—C7—C6	121.9 (3)	C32—C33—H33	120.6
N2—C7—H7	119.1	N8—C34—C33	124.6 (4)
C6—C7—H7	119.1	N8—C34—H34	117.7
N2—C8—C9	122.8 (3)	C33—C34—H34	117.7
N2—C8—H8	118.6	N8—C35—C36	124.5 (4)
C9—C8—H8	118.6	N8—C35—H35	117.8
C5—C9—C8	118.7 (3)	C36—C35—H35	117.8
C5—C9—H9	120.6	C35—C36—C32	119.0 (3)
C8—C9—H9	120.6	C35—C36—H36	120.5
N3—C10—S4	121.8 (2)	C32—C36—H36	120.5
N3—C10—S3	120.5 (3)	N9—C37—C38	123.7 (4)
S4—C10—S3	117.67 (19)	N9—C37—H37	118.1
N3—C11—C12	112.2 (3)	C38—C37—H37	118.1
N3—C11—H11A	109.2	C39—C38—C37	119.0 (4)
C12—C11—H11A	109.2	C39—C38—H38	120.5
N3—C11—H11B	109.2	C37—C38—H38	120.5
C12—C11—H11B	109.2	C38—C39—C40	116.8 (4)
H11A—C11—H11B	107.9	C38—C39—C42	121.7 (4)
C11—C12—H12A	109.5	C40—C39—C42	121.5 (4)
C11—C12—H12B	109.5	C41—C40—C39	119.4 (4)
H12A—C12—H12B	109.5	C41—C40—H40	120.3
C11—C12—H12C	109.5	C39—C40—H40	120.3
H12A—C12—H12C	109.5	N9—C41—C40	123.9 (4)
H12B—C12—H12C	109.5	N9—C41—H41	118.1
N3—C13—C14	115.2 (3)	C40—C41—H41	118.1
N3—C13—H13A	108.5	C39—C42—H42A	109.5
C14—C13—H13A	108.5	C39—C42—H42B	109.5
N3—C13—H13B	108.5	H42A—C42—H42B	109.5
C14—C13—H13B	108.5	C39—C42—H42C	109.5
H13A—C13—H13B	107.5	H42A—C42—H42C	109.5
C18—C14—C15	116.8 (4)	H42B—C42—H42C	109.5

C4—N1—C1—S2	−14.0 (4)	Zn2—S6—C19—N5	175.0 (3)
C2—N1—C1—S2	178.6 (3)	Zn2—S6—C19—S5	−3.67 (17)
C4—N1—C1—S1	164.1 (2)	Zn2—S5—C19—N5	−174.7 (3)
C2—N1—C1—S1	−3.4 (5)	Zn2—S5—C19—S6	3.94 (18)
Zn1—S2—C1—N1	172.1 (3)	C19—N5—C20—C21	−136.1 (4)
Zn1—S2—C1—S1	−5.99 (17)	C22—N5—C20—C21	55.4 (4)
Zn1—S1—C1—N1	−171.4 (3)	C19—N5—C22—C23	93.2 (4)
Zn1—S1—C1—S2	6.71 (19)	C20—N5—C22—C23	−98.1 (4)
C1—N1—C2—C3	−132.8 (4)	N5—C22—C23—C27	174.9 (3)
C4—N1—C2—C3	59.1 (4)	N5—C22—C23—C24	−4.2 (5)
C1—N1—C4—C5	95.4 (4)	C27—C23—C24—C25	−3.3 (5)
C2—N1—C4—C5	−96.2 (4)	C22—C23—C24—C25	175.8 (3)
N1—C4—C5—C9	−17.5 (5)	C26—N6—C25—C24	2.4 (5)
N1—C4—C5—C6	164.2 (3)	Zn1—N6—C25—C24	−172.9 (3)
C9—C5—C6—C7	−1.0 (5)	C23—C24—C25—N6	0.7 (5)
C4—C5—C6—C7	177.4 (3)	C25—N6—C26—C27	−2.9 (5)
C8—N2—C7—C6	−0.9 (5)	Zn1—N6—C26—C27	172.6 (3)
Zn2ⁱⁱ—N2—C7—C6	177.9 (3)	N6—C26—C27—C23	0.3 (5)
C5—C6—C7—N2	1.7 (6)	C24—C23—C27—C26	2.8 (5)
C7—N2—C8—C9	−0.6 (5)	C22—C23—C27—C26	−176.3 (3)
Zn2ⁱⁱ—N2—C8—C9	−179.4 (3)	C31—N7—C28—S8	−177.6 (2)
C6—C5—C9—C8	−0.4 (5)	C29—N7—C28—S8	1.0 (5)
C4—C5—C9—C8	−178.7 (3)	C31—N7—C28—S7	1.8 (4)
N2—C8—C9—C5	1.3 (6)	C29—N7—C28—S7	−179.7 (3)
C13—N3—C10—S4	172.8 (3)	Zn2—S8—C28—N7	−174.7 (3)
C11—N3—C10—S4	−0.2 (5)	Zn2—S8—C28—S7	5.98 (17)
C13—N3—C10—S3	−7.2 (5)	Zn2—S7—C28—N7	174.5 (3)
C11—N3—C10—S3	179.8 (3)	Zn2—S7—C28—S8	−6.17 (18)
Zn1—S4—C10—N3	−180.0 (3)	C28—N7—C29—C30	106.3 (4)
Zn1—S4—C10—S3	0.04 (18)	C31—N7—C29—C30	−75.1 (4)
Zn1—S3—C10—N3	180.0 (3)	C28—N7—C31—C32	80.4 (4)
Zn1—S3—C10—S4	−0.04 (18)	C29—N7—C31—C32	−98.2 (4)
C10—N3—C11—C12	88.3 (4)	N7—C31—C32—C33	20.6 (5)
C13—N3—C11—C12	−85.2 (4)	N7—C31—C32—C36	−162.7 (3)
C10—N3—C13—C14	92.3 (4)	C36—C32—C33—C34	−0.2 (5)
C11—N3—C13—C14	−94.3 (4)	C31—C32—C33—C34	176.6 (4)
N3—C13—C14—C18	26.5 (5)	C35—N8—C34—C33	−1.2 (6)
N3—C13—C14—C15	−156.3 (3)	C32—C33—C34—N8	1.3 (6)
C18—C14—C15—C16	−0.1 (6)	C34—N8—C35—C36	0.0 (6)
C13—C14—C15—C16	−177.5 (4)	N8—C35—C36—C32	0.9 (6)
C17—N4—C16—C15	−0.2 (7)	C33—C32—C36—C35	−0.8 (5)
C14—C15—C16—N4	0.5 (7)	C31—C32—C36—C35	−177.8 (4)
C16—N4—C17—C18	−0.5 (6)	C41—N9—C37—C38	−1.0 (6)
C15—C14—C18—C17	−0.5 (5)	N9—C37—C38—C39	1.9 (6)
C13—C14—C18—C17	176.7 (3)	C37—C38—C39—C40	−1.5 (5)
N4—C17—C18—C14	0.8 (6)	C37—C38—C39—C42	178.7 (4)
C22—N5—C19—S6	−10.5 (4)	C38—C39—C40—C41	0.5 (6)
C20—N5—C19—S6	−178.5 (3)	C42—C39—C40—C41	−179.7 (4)
C22—N5—C19—S5	168.1 (2)	C37—N9—C41—C40	−0.1 (6)
C20—N5—C19—S5	0.1 (5)	C39—C40—C41—N9	0.3 (7)

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

Hydrogen-bond geometry (Å, º) top

Cg1 is the ring centroid of the Zn1/S3/S4/C10 ring.

D—H···A	D—H	H···A	D···A	D—H···A
C11—H11B···N8ⁱⁱⁱ	0.99	2.41	3.197 (5)	136
C30—H30C···S8^iv	0.98	2.86	3.433 (5)	118
C36—H36···S5^v	0.95	2.87	3.773 (4)	158
C6—H6···Cg1^vi	0.95	2.91	3.708 (4)	142
C26—H26···N9^vii	0.95	2.61	3.256 (5)	126

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

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A one-dimensional coordination polymer, catena-poly[[[[N-ethyl-N-(pyridin-4-ylmeth­yl)di­thio­carbamato-κ2S,S′]zinc(II)]-μ2-N-ethyl-N-(pyridin-4-ylmeth­yl)di­thio­carbamato-κ3S,S′:N] 4-methyl­pyridine hemisolvate]

Supporting information

Key indicators

checkCIF/PLATON results

A one-dimensional coordination polymer, catena-poly[[[[N-ethyl-N-(pyridin-4-ylmethyl)dithiocarbamato-κ²S,S′]zinc(II)]-μ₂-N-ethyl-N-(pyridin-4-ylmethyl)dithiocarbamato-κ³S,S′:N] 4-methylpyridine hemisolvate]