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In the linear-chain title compound, [Ni2(C7H6NO2S)4(H2O)2]n, the two Ni atoms occupy inversion centers: one is covalently bonded to two monodentate carboxyl­ate anions, and coordinated by two water mol­ecules and by the pyridyl N atoms of another two carboxyl­ate anions; the second Ni atom is chelated by two carboxyl­ate anions and is also coordinated by the pyridyl N atoms of two carboxyl­ate anions. Both Ni atoms are six-coordinate in distorted octahedral geometries.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804013352/bt6464sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804013352/bt6464Isup2.hkl
Contains datablock I

CCDC reference: 245120

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.048
  • wR factor = 0.123
  • Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level C 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 PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Expl .... -P 2ya PLAT128_ALERT_4_C Non-standard setting of Space group P21/c .... P21/a PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1W2 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H2# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1# 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 9 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 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Poly[[diaquanickel(II)]-µ-(4-pyridysulfanyl)acetato-nickel(II)-tri- µ-(4-pyridysulfanyl)acetato] top
Crystal data top
[Ni2(C7H6NO2S)4(H2O)2]F(000) = 848
Mr = 826.20Dx = 1.807 Mg m3
Monoclinic, P21/aMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yaCell parameters from 3044 reflections
a = 15.775 (1) Åθ = 2.4–28.3°
b = 5.7314 (4) ŵ = 1.58 mm1
c = 16.950 (1) ÅT = 293 K
β = 97.726 (1)°Plate, pale blue
V = 1518.6 (2) Å30.19 × 0.13 × 0.03 mm
Z = 2
Data collection top
Bruker APEX area-detector
diffractometer
3436 independent reflections
Radiation source: fine-focus sealed tube3052 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
φ and ω scansθmax = 27.5°, θmin = 1.2°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 2019
Tmin = 0.791, Tmax = 0.954k = 75
8645 measured reflectionsl = 2122
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)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.123H atoms treated by a mixture of independent and constrained refinement
S = 1.13 w = 1/[σ2(Fo2) + (0.0641P)2 + 0.8297P]
where P = (Fo2 + 2Fc2)/3
3436 reflections(Δ/σ)max = 0.001
228 parametersΔρmax = 0.69 e Å3
3 restraintsΔρmin = 0.44 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ni10.50000.50000.50000.0135 (2)
Ni20.50000.50001.00000.0133 (2)
S10.26539 (5)0.2913 (2)0.65254 (5)0.0222 (2)
S20.62588 (5)1.0821 (1)0.82686 (4)0.0179 (2)
O10.4136 (1)0.3410 (4)0.5661 (1)0.0187 (5)
O20.3775 (1)0.6599 (4)0.4993 (1)0.0162 (5)
O30.5790 (1)0.7346 (4)0.9497 (1)0.0164 (5)
O40.6920 (2)0.5073 (4)0.9399 (1)0.0224 (5)
O1w0.4158 (2)0.7740 (4)0.9994 (1)0.0175 (5)
N10.4356 (2)0.4287 (5)0.8855 (1)0.0144 (5)
N20.5423 (2)0.6867 (4)0.5996 (2)0.0155 (5)
C10.3620 (2)0.5023 (5)0.5469 (2)0.0157 (6)
C20.2792 (2)0.5177 (6)0.5830 (2)0.0194 (7)
C30.3355 (2)0.3564 (5)0.7382 (2)0.0160 (6)
C40.3838 (2)0.5570 (6)0.7535 (2)0.0177 (6)
C50.4321 (2)0.5854 (6)0.8266 (2)0.0177 (6)
C60.3901 (2)0.2322 (5)0.8698 (2)0.0195 (7)
C70.3401 (2)0.1916 (6)0.7986 (2)0.0208 (7)
C80.6512 (2)0.6922 (5)0.9292 (2)0.0150 (6)
C90.6951 (2)0.8906 (6)0.8899 (2)0.0175 (6)
C100.5936 (2)0.9147 (5)0.7429 (2)0.0147 (6)
C110.5346 (2)1.0146 (5)0.6843 (2)0.0182 (7)
C120.5112 (2)0.8971 (5)0.6144 (2)0.0169 (6)
C130.5964 (2)0.5885 (6)0.6573 (2)0.0164 (6)
C140.6230 (2)0.6933 (6)0.7288 (2)0.0176 (6)
H1w10.374 (2)0.707 (6)1.018 (2)0.05 (1)*
H1w20.429 (2)0.899 (4)1.025 (2)0.05 (1)*
H2a0.23160.51300.54040.023*
H2b0.27740.66710.60970.023*
H40.38360.67150.71460.021*
H50.46420.72130.83560.021*
H60.39260.11830.90910.023*
H70.30930.05340.79070.025*
H9a0.73590.82270.85850.021*
H9b0.72720.98340.93160.021*
H110.51111.16010.69240.022*
H120.47200.96660.57550.020*
H130.61720.44030.64850.020*
H140.66040.61680.76740.021*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0144 (3)0.0143 (3)0.0116 (3)0.0022 (2)0.0011 (2)0.0008 (2)
Ni20.0163 (3)0.0125 (3)0.0110 (3)0.0008 (2)0.0022 (2)0.0002 (2)
S10.0197 (4)0.0319 (5)0.0144 (4)0.0109 (3)0.0009 (3)0.0005 (3)
S20.0257 (4)0.0157 (4)0.0122 (3)0.0017 (3)0.0018 (3)0.0020 (3)
O10.018 (1)0.018 (1)0.021 (1)0.003 (1)0.004 (1)0.001 (1)
O20.018 (1)0.019 (1)0.012 (1)0.002 (1)0.001 (1)0.003 (1)
O30.018 (1)0.016 (1)0.016 (1)0.002 (1)0.005 (1)0.002 (1)
O40.022 (1)0.021 (1)0.025 (1)0.003 (1)0.003 (1)0.001 (1)
O1w0.020 (1)0.016 (1)0.017 (1)0.003 (1)0.004 (1)0.001 (1)
N10.017 (1)0.013 (1)0.013 (1)0.002 (1)0.001 (1)0.001 (1)
N20.015 (1)0.016 (1)0.015 (1)0.000 (1)0.000 (1)0.002 (1)
C10.016 (2)0.020 (2)0.011 (1)0.000 (1)0.003 (1)0.004 (1)
C20.015 (2)0.029 (2)0.014 (2)0.002 (1)0.000 (1)0.000 (1)
C30.015 (2)0.019 (2)0.015 (1)0.00 (1)0.003 (1)0.001 (1)
C40.022 (2)0.018 (2)0.014 (1)0.003 (1)0.005 (1)0.002 (1)
C50.019 (2)0.017 (2)0.017 (2)0.003 (1)0.004 (1)0.001 (1)
C60.027 (2)0.015 (2)0.016 (1)0.001 (1)0.002 (1)0.001 (1)
C70.025 (2)0.017 (2)0.021 (2)0.006 (1)0.002 (1)0.003 (1)
C80.017 (2)0.018 (2)0.009 (1)0.002 (1)0.002 (1)0.005 (1)
C90.020 (2)0.022 (2)0.011 (1)0.003 (1)0.002 (1)0.003 (1)
C100.017 (2)0.016 (2)0.012 (1)0.003 (1)0.006 (1)0.002 (1)
C110.024 (2)0.011 (2)0.020 (2)0.002 (1)0.004 (1)0.000 (1)
C120.018 (2)0.016 (2)0.016 (1)0.001 (1)0.001 (1)0.002 (1)
C130.016 (2)0.017 (2)0.017 (1)0.004 (1)0.003 (1)0.002 (1)
C140.019 (2)0.018 (2)0.016 (1)0.002 (1)0.001 (1)0.001 (1)
Geometric parameters (Å, º) top
Ni1—N22.035 (2)C1—C21.518 (4)
Ni1—N2i2.035 (2)C3—C41.385 (4)
Ni1—O12.086 (2)C3—C71.388 (4)
Ni1—O1i2.086 (2)C4—C51.374 (4)
Ni1—O22.138 (2)C6—C71.369 (4)
Ni1—O2i2.138 (2)C8—C91.529 (4)
Ni2—N12.106 (2)C10—C141.383 (4)
Ni2—N1ii2.106 (2)C10—C111.390 (4)
Ni2—O32.091 (2)C11—C121.369 (4)
Ni2—O3ii2.091 (2)C13—C141.366 (4)
Ni2—O1w2.057 (2)O1w—H1w10.85 (1)
Ni2—O1wii2.057 (2)O1w—H1w20.85 (1)
S1—C31.743 (3)C2—H2a0.97
S1—C21.786 (3)C2—H2b0.97
S2—C101.736 (3)C4—H40.93
S2—C91.797 (3)C5—H50.93
O1—C11.246 (4)C6—H60.93
O2—C11.256 (4)C7—H70.93
O3—C81.259 (4)C9—H9a0.97
O4—C81.241 (4)C9—H9b0.97
N1—C51.340 (4)C11—H110.93
N1—C61.343 (4)C12—H120.93
N2—C131.333 (4)C13—H130.93
N2—C121.338 (4)C14—H140.93
N2—Ni1—N2i180C4—C3—S1127.2 (2)
N2—Ni1—O187.08 (9)C7—C3—S1115.7 (2)
N2—Ni1—O1i92.92 (9)C5—C4—C3119.4 (3)
N2—Ni1—O288.52 (9)N1—C5—C4123.7 (3)
N2—Ni1—O2i91.48 (9)N1—C6—C7123.1 (3)
N2i—Ni1—O192.92 (9)C6—C7—C3120.1 (3)
N2i—Ni1—O1i87.08 (9)O4—C8—O3126.5 (3)
N2i—Ni1—O291.48 (9)O4—C8—C9116.3 (3)
N2i—Ni1—O2i88.52 (9)O3—C8—C9117.2 (3)
O1—Ni1—O1i180C8—C9—S2116.0 (2)
O1—Ni1—O262.27 (8)C14—C10—C11117.6 (3)
O1—Ni1—O2i117.73 (8)C14—C10—S2125.5 (2)
O1i—Ni1—O2117.73 (8)C11—C10—S2117.0 (2)
O1i—Ni1—O2i62.27 (8)C12—C11—C10119.5 (3)
O2—Ni1—O2i180N2—C12—C11122.8 (3)
N1—Ni2—N1ii180N2—C13—C14123.7 (3)
N1—Ni2—O389.37 (9)C13—C14—C10119.1 (3)
N1—Ni2—O3ii90.63 (9)Ni2—O1w—H1w1100 (3)
N1—Ni2—O1w85.00 (9)Ni2—O1w—H1w2122 (3)
N1—Ni2—O1wii95.00 (9)H1w1—O1w—H1w2109 (2)
N1ii—Ni2—O390.63 (9)C1—C2—H2a108.7
N1ii—Ni2—O3ii89.37 (9)S1—C2—H2a108.7
N1ii—Ni2—O1w95.00 (9)C1—C2—H2b108.7
N1ii—Ni2—O1wii85.00 (9)S1—C2—H2b108.7
O3—Ni2—O3ii180H2a—C2—H2b107.6
O3—Ni2—O1w85.81 (9)C5—C4—H4120.3
O3—Ni2—O1wii94.19 (9)C3—C4—H4120.3
O3ii—Ni2—O1w94.19 (9)N1—C5—H5118.1
O3ii—Ni2—O1wii85.81 (9)C4—C5—H5118.1
O1w—Ni2—O1wii180N1—C6—H6118.4
C3—S1—C2105.9 (2)C7—C6—H6118.4
C10—S2—C9103.8 (2)C6—C7—H7119.9
C1—O1—Ni189.2 (2)C3—C7—H7119.9
C1—O2—Ni186.7 (2)C8—C9—H9a108.3
C8—O3—Ni2126.8 (2)S2—C9—H9a108.3
C5—N1—C6116.5 (3)C8—C9—H9b108.3
C5—N1—Ni2121.6 (2)S2—C9—H9b108.3
C6—N1—Ni2121.6 (2)H9a—C9—H9b107.4
C13—N2—C12117.3 (3)C12—C11—H11120.3
C13—N2—Ni1119.5 (2)C10—C11—H11120.3
C12—N2—Ni1122.8 (2)N2—C12—H12118.6
O1—C1—O2121.7 (3)C11—C12—H12118.6
O1—C1—C2120.4 (3)N2—C13—H13118.2
O2—C1—C2118.0 (3)C14—C13—H13118.2
C1—C2—S1114.3 (2)C13—C14—H14120.5
C4—C3—C7117.0 (3)C10—C14—H14120.5
N2—Ni1—O1—C187.4 (2)O1—C1—C2—S10.2 (4)
N2i—Ni1—O1—C192.6 (2)O2—C1—C2—S1177.8 (2)
O2—Ni1—O1—C12.4 (2)C3—S1—C2—C173.5 (3)
O2i—Ni1—O1—C1177.6 (1)C2—S1—C3—C47.5 (3)
N2—Ni1—O2—C185.1 (2)C2—S1—C3—C7175.2 (3)
N2i—Ni1—O2—C194.9 (2)C7—C3—C4—C51.1 (5)
O1—Ni1—O2—C12.4 (2)S1—C3—C4—C5176.1 (3)
O1i—Ni1—O2—C1177.6 (2)C6—N1—C5—C41.5 (5)
O1wii—Ni2—O3—C80.9 (2)Ni2—N1—C5—C4173.1 (2)
O1w—Ni2—O3—C8179.1 (2)C3—C4—C5—N10.1 (5)
N1—Ni2—O3—C894.1 (2)C5—N1—C6—C71.8 (5)
N1ii—Ni2—O3—C885.9 (2)Ni2—N1—C6—C7172.8 (3)
O1w—Ni2—N1—C559.4 (2)N1—C6—C7—C30.7 (5)
O3ii—Ni2—N1—C5153.6 (2)C4—C3—C7—C60.8 (5)
O3—Ni2—N1—C526.4 (2)S1—C3—C7—C6176.7 (3)
O1wii—Ni2—N1—C665.1 (2)Ni2—O3—C8—O45.4 (4)
O1w—Ni2—N1—C6114.9 (2)Ni2—O3—C8—C9177.2 (2)
O3ii—Ni2—N1—C620.7 (2)O4—C8—C9—S2147.2 (2)
O3—Ni2—N1—C6159.3 (2)O3—C8—C9—S235.1 (3)
O1—Ni1—N2—C1379.8 (2)C10—S2—C9—C872.7 (2)
O2—Ni1—N2—C13142.1 (2)C9—S2—C10—C145.1 (3)
O2i—Ni1—N2—C1337.9 (2)C9—S2—C10—C11176.5 (2)
C1i—Ni1—N2—C1369.1 (2)C14—C10—C11—C123.0 (5)
O1—Ni1—N2—C1292.6 (3)S2—C10—C11—C12175.5 (2)
O1i—Ni1—N2—C1287.4 (3)C13—N2—C12—C111.9 (5)
O2—Ni1—N2—C1230.3 (2)Ni1—N2—C12—C11174.5 (2)
O2i—Ni1—N2—C12149.7 (2)C10—C11—C12—N20.5 (5)
C1i—Ni1—N2—C12118.5 (3)C12—N2—C13—C141.8 (5)
Ni1—O1—C1—O24.3 (3)Ni1—N2—C13—C14174.7 (2)
Ni1—O1—C1—C2173.7 (3)N2—C13—C14—C100.7 (5)
Ni1—O2—C1—O14.2 (3)C11—C10—C14—C133.1 (5)
Ni1—O2—C1—C2173.8 (2)S2—C10—C14—C13175.3 (2)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y+1, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w2···O3iii0.85 (1)2.15 (2)2.943 (3)155 (4)
O1w—H1w1···O4ii0.85 (1)1.82 (2)2.648 (3)163 (4)
Symmetry codes: (ii) x+1, y+1, z+2; (iii) x+1, y+2, z+2.
 

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