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The Ni atom in the zwitterionic title compound, [Ni(C7H6NO2S)2(H2O)4], lies on a centre of symmetry. It is linked to the pyridyl N atom of two anionic groups and to four water mol­ecules in an octahedral environment. The zwitterions are connected by hydrogen bonds into a three-dimensional network structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803029039/hg6016sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803029039/hg6016Isup2.hkl
Contains datablock I

CCDC reference: 234784

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.026
  • wR factor = 0.072
  • Data-to-parameter ratio = 12.0

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.18 PLAT128_ALERT_4_C Non-standard setting of Space group P21/c .... P21/a PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 6 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: difference Fourier, with Ni at (1/2, 1/2, 1/2); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Tetraaquabis(4-pyridylthioactetato)nickel(II) top
Crystal data top
[Ni(C7H6NO2S)2(H2O)4]F(000) = 484
Mr = 467.15Dx = 1.709 Mg m3
Monoclinic, P21/aMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yabCell parameters from 3212 reflections
a = 7.4924 (5) Åθ = 2.6–26.9°
b = 10.4589 (7) ŵ = 1.35 mm1
c = 12.1369 (8) ÅT = 298 K
β = 107.393 (1)°Plate, blue
V = 907.6 (1) Å30.35 × 0.19 × 0.09 mm
Z = 2
Data collection top
Bruker SMART APEX area-detector
diffractometer
1960 independent reflections
Radiation source: fine-focus sealed tube1813 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.015
φ and ω scansθmax = 27.0°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 89
Tmin = 0.753, Tmax = 0.889k = 1311
5157 measured reflectionsl = 1515
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)] = 0.026Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.072All H-atom parameters refined
S = 1.04 w = 1/[σ2(Fo2) + (0.0462P)2 + 0.1843P]
where P = (Fo2 + 2Fc2)/3
1960 reflections(Δ/σ)max = 0.001
164 parametersΔρmax = 0.37 e Å3
10 restraintsΔρmin = 0.17 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ni10.50000.50000.50000.0207 (1)
S10.91703 (6)0.69526 (4)1.03479 (3)0.0314 (1)
O11.0723 (2)0.69551 (12)1.2810 (1)0.0382 (3)
O20.9398 (2)0.51701 (14)1.3212 (1)0.0418 (3)
O1w0.5797 (2)0.31611 (11)0.5572 (1)0.0301 (3)
O2w0.7633 (2)0.53151 (15)0.4890 (1)0.0387 (3)
N10.5955 (2)0.57068 (12)0.6700 (1)0.0251 (3)
C10.9667 (2)0.60111 (16)1.2541 (1)0.0297 (3)
C20.8545 (2)0.58104 (17)1.1281 (1)0.0313 (4)
C30.6892 (2)0.68180 (16)0.6934 (1)0.0316 (4)
C40.7813 (2)0.72242 (16)0.8036 (1)0.0307 (3)
C50.7802 (2)0.64573 (15)0.8975 (1)0.0236 (3)
C60.6759 (2)0.53384 (16)0.8742 (1)0.0264 (3)
C70.5875 (2)0.50083 (14)0.7607 (1)0.0263 (3)
H1w10.691 (2)0.318 (3)0.600 (2)0.065 (8)*
H1w20.517 (3)0.277 (2)0.594 (2)0.061 (7)*
H2w10.801 (3)0.526 (2)0.431 (2)0.048 (7)*
H2w20.852 (3)0.515 (2)0.548 (2)0.056 (8)*
H2a0.725 (2)0.589 (2)1.121 (2)0.042 (6)*
H2b0.878 (4)0.495 (1)1.110 (2)0.053 (7)*
H30.698 (3)0.731 (2)0.630 (1)0.046 (6)*
H40.845 (2)0.802 (1)0.814 (2)0.036 (5)*
H60.669 (3)0.475 (2)0.932 (1)0.035 (5)*
H70.525 (2)0.421 (1)0.747 (2)0.027 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0223 (2)0.0242 (2)0.0147 (2)0.0004 (1)0.0041 (1)0.0010 (1)
S10.0354 (2)0.0352 (2)0.0196 (2)0.0083 (2)0.0021 (2)0.0036 (2)
O10.0402 (7)0.0397 (7)0.0268 (6)0.0042 (5)0.0021 (5)0.0075 (5)
O20.0422 (8)0.0611 (9)0.0216 (6)0.0018 (6)0.0086 (5)0.0050 (5)
O1w0.0353 (7)0.0279 (6)0.0241 (6)0.0027 (5)0.0044 (5)0.0042 (4)
O2w0.0258 (6)0.0661 (8)0.0243 (6)0.0024 (6)0.0080 (5)0.0051 (6)
N10.0287 (6)0.0276 (7)0.0174 (6)0.0006 (5)0.0045 (5)0.0002 (5)
C10.0280 (8)0.0414 (9)0.0183 (7)0.0102 (7)0.0046 (6)0.0038 (6)
C20.0324 (8)0.0397 (9)0.0196 (7)0.0015 (7)0.0045 (6)0.0002 (6)
C30.0409 (9)0.0306 (8)0.0217 (8)0.0060 (7)0.0070 (7)0.0034 (6)
C40.0381 (9)0.0279 (8)0.0249 (8)0.0084 (7)0.0077 (7)0.0003 (6)
C50.0229 (7)0.0281 (8)0.0180 (7)0.0009 (6)0.0036 (5)0.0022 (6)
C60.0333 (8)0.0259 (7)0.0191 (7)0.0010 (6)0.0067 (6)0.0015 (6)
C70.0310 (9)0.0263 (8)0.0203 (8)0.0039 (6)0.0057 (6)0.0018 (5)
Geometric parameters (Å, º) top
Ni1—O1w2.071 (1)C4—C51.395 (2)
Ni1—O1wi2.071 (1)C5—C61.389 (2)
Ni1—O2w2.044 (1)C6—C71.382 (2)
Ni1—O2wi2.044 (1)O1w—H1w10.84 (1)
Ni1—N12.106 (1)O1w—H1w20.84 (1)
Ni1—N1i2.106 (1)O2w—H2w10.83 (1)
S1—C21.802 (2)O2w—H2w20.84 (1)
S1—C51.754 (2)C2—H2a0.95 (1)
O1—C11.246 (2)C2—H2b0.95 (1)
O2—C11.255 (2)C3—H30.95 (1)
N1—C71.337 (2)C4—H40.95 (1)
N1—C31.344 (2)C6—H60.95 (1)
C1—C21.523 (2)C7—H70.95 (1)
C3—C41.376 (2)
O1w—Ni1—O1wi180C6—C5—C4117.3 (1)
O1w—Ni1—O2w89.1 (1)C6—C5—S1125.1 (1)
O1w—Ni1—O2wi90.9 (1)C4—C5—S1117.5 (1)
O1w—Ni1—N191.0 (1)C7—C6—C5119.1 (1)
O1w—Ni1—N1i89.0 (1)N1—C7—C6123.9 (1)
O1wi—Ni1—O2w90.9 (1)Ni1—O1w—H1w1109 (2)
O1wi—Ni1—O2wi89.1 (1)Ni1—O1w—H1w2118 (2)
O1wi—Ni1—N189.0 (1)H1w1—O1w—H1w2107 (2)
O1wi—Ni1—N1i91.0 (1)Ni1—O2w—H2w1129 (2)
O2w—Ni1—O2wi180Ni1—O2w—H2w2117 (2)
O2w—Ni1—N187.5 (1)H2w1—O2w—H2w2109 (3)
O2w—Ni1—N1i92.5 (1)C1—C2—H2a109 (1)
O2wi—Ni1—N192.5 (1)S1—C2—H2a110 (1)
O2wi—Ni1—N1i87.5 (1)C1—C2—H2b106 (2)
N1—Ni1—N1i180S1—C2—H2b113 (2)
C5—S1—C2102.3 (1)H2a—C2—H2b108 (2)
C7—N1—C3116.6 (1)N1—C3—H3117 (1)
C7—N1—Ni1122.0 (1)C4—C3—H3119 (1)
C3—N1—Ni1120.9 (1)C3—C4—H4119 (1)
O1—C1—O2126.7 (2)C5—C4—H4122 (1)
O1—C1—C2119.3 (2)C7—C6—H6118 (1)
O2—C1—C2114.0 (2)C5—C6—H6123 (1)
C1—C2—S1111.7 (1)N1—C7—H7118 (1)
N1—C3—C4123.4 (1)C6—C7—H7118 (1)
C3—C4—C5119.5 (2)
O2w—Ni1—N1—C7121.8 (1)Ni1—N1—C3—C4168.9 (1)
O2wi—Ni1—N1—C758.2 (1)N1—C3—C4—C50.4 (3)
O1w—Ni1—N1—C732.7 (1)C3—C4—C5—C63.4 (2)
O1wi—Ni1—N1—C7147.3 (1)C3—C4—C5—S1174.4 (1)
O2w—Ni1—N1—C349.5 (1)C2—S1—C5—C68.4 (2)
O2wi—Ni1—N1—C3130.5 (1)C2—S1—C5—C4174.0 (1)
O1w—Ni1—N1—C3138.5 (1)C4—C5—C6—C73.3 (2)
O1wi—Ni1—N1—C341.5 (1)S1—C5—C6—C7174.3 (1)
O1—C1—C2—S16.2 (2)C3—N1—C7—C62.9 (2)
O2—C1—C2—S1174.1 (1)Ni1—N1—C7—C6168.7 (1)
C5—S1—C2—C1176.8 (1)C5—C6—C7—N10.1 (3)
C7—N1—C3—C42.8 (2)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O1ii0.84 (1)1.93 (1)2.759 (2)168 (3)
O1w—H1w2···O1iii0.84 (1)2.02 (1)2.842 (2)165 (2)
O2w—H2w1···O2iv0.83 (1)1.92 (1)2.744 (2)168 (2)
O2w—H2w2···O2ii0.84 (1)1.89 (1)2.729 (2)177 (3)
Symmetry codes: (ii) x+2, y+1, z+2; (iii) x+3/2, y1/2, z+2; (iv) x, y, z1.
 

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