catena-Poly­[[aqua­nickel(II)]-di-μ-(4-pyridyl­sulfanyl)­acetato-κ⁶N:O,O;O,O′:N]

The water-coordinated Ni atom in the title compound, [Ni(C₇H₆NO₂S)₂(H₂O)]_n, is covalently bonded to two carboxyl­ate groups (one binding in a monodentate mode and the other in a chelating mode); it is also linked to the N atoms of two other carboxyl­ate anions in an octahedral environment. The compound adopts a linear chain architecture; adjacent chains are linked into layers by hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.035
• wR factor = 0.095
• Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found



Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.665     0.864
            Tmin' and Tmax expected:      0.818     0.860
            RR' =      0.809
            Please check that your absorption correction is appropriate.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.81
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O1W  -H1W2    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O1W  -H2#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1#     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.88(3), Rep   1.880(10) ......       3.00 su-Rat
              H2#  -O1      1.555   2.667

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   6 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
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); 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.

catena-Poly[[aquanickel(II)]-di-µ-(4-pyridylsulfanyl)acetato]

Crystal data

[Ni(C7H6NO2S)2(H2O)]	Z = 2
Mr = 413.10	F(000) = 424
Triclinic, P1	Dx = 1.723 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.1693 (4) Å	Cell parameters from 5217 reflections
b = 10.3430 (5) Å	θ = 2.8–26.3°
c = 10.6876 (5) Å	µ = 1.51 mm^−1
α = 67.371 (1)°	T = 293 K
β = 73.176 (1)°	Prism, green
γ = 86.825 (1)°	0.13 × 0.12 × 0.10 mm
V = 796.25 (7) Å^3

Data collection

Bruker APEX area-detector diffractometer	3511 independent reflections
Radiation source: fine-focus sealed tube	3266 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.017
φ and ω scans	θmax = 27.5°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −10→10
Tmin = 0.665, Tmax = 0.864	k = −13→13
6789 measured reflections	l = −13→13

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.095	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ^2(Fo^2) + (0.056P)^2 + 0.2563P] where P = (Fo^2 + 2Fc^2)/3
3511 reflections	(Δ/σ)max = 0.001
225 parameters	Δρmax = 0.49 e Å^−3
2 restraints	Δρmin = −0.26 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ni1	0.50718 (3)	0.71247 (3)	0.78110 (3)	0.0259 (1)
S1	0.87796 (9)	0.76461 (7)	1.06171 (8)	0.0427 (2)
S2	0.07987 (7)	0.77873 (6)	0.41886 (6)	0.0340 (1)
O1	0.6400 (2)	0.6852 (2)	0.9294 (2)	0.0308 (3)
O2	0.7493 (2)	0.8390 (2)	0.7145 (2)	0.0379 (4)
O3	0.4218 (2)	0.7779 (2)	0.6082 (2)	0.0318 (3)
O4	0.1770 (2)	0.6469 (2)	0.6941 (2)	0.0396 (4)
O1w	0.2967 (2)	0.5799 (2)	0.9134 (2)	0.0336 (3)
N1	0.6162 (2)	1.1238 (2)	1.1669 (2)	0.0301 (4)
N2	0.3642 (2)	0.4463 (2)	0.2762 (2)	0.0304 (4)
C1	0.7555 (3)	0.7773 (2)	0.8382 (2)	0.0294 (4)
C2	0.9081 (3)	0.8081 (3)	0.8771 (3)	0.0384 (5)
C3	0.7725 (3)	0.9048 (2)	1.0942 (2)	0.0310 (4)
C4	0.7327 (3)	1.0240 (2)	0.9941 (2)	0.0371 (5)
C5	0.6569 (3)	1.1294 (2)	1.0348 (2)	0.0376 (5)
C6	0.6526 (3)	1.0068 (2)	1.2639 (2)	0.0326 (5)
C7	0.7296 (3)	0.8973 (2)	1.2329 (2)	0.0349 (5)
C8	0.2769 (3)	0.7468 (2)	0.6042 (2)	0.0275 (4)
C9	0.2249 (3)	0.8486 (2)	0.4777 (2)	0.0345 (5)
C10	0.1975 (3)	0.6541 (2)	0.3642 (2)	0.0282 (4)
C11	0.1141 (3)	0.5710 (2)	0.3235 (2)	0.0329 (5)
C12	0.2002 (3)	0.4707 (2)	0.2810 (2)	0.0328 (5)
C13	0.4442 (3)	0.5272 (2)	0.3149 (3)	0.0358 (5)
C14	0.3678 (3)	0.6307 (2)	0.3585 (2)	0.0340 (5)
H1w1	0.240 (3)	0.583 (3)	0.857 (3)	0.06 (1)*
H1w2	0.320 (4)	0.498 (2)	0.959 (3)	0.07 (1)*
H2a	0.9418	0.9074	0.8268	0.046*
H2b	1.0026	0.7572	0.8436	0.046*
H4	0.7568	1.0328	0.9005	0.045*
H5	0.6326	1.2094	0.9658	0.045*
H6	0.6239	0.9996	1.3572	0.039*
H7	0.7530	0.8187	1.3039	0.042*
H9a	0.3279	0.8868	0.3992	0.041*
H9b	0.1728	0.9260	0.5013	0.041*
H11	0.0000	0.5832	0.3250	0.039*
H12	0.1414	0.4164	0.2539	0.039*
H13	0.5584	0.5127	0.3123	0.043*
H14	0.4297	0.6844	0.3840	0.041*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0293 (2)	0.0241 (2)	0.0255 (2)	0.0018 (1)	−0.0103 (1)	−0.0092 (1)
S1	0.0500 (4)	0.0401 (3)	0.0602 (4)	0.0187 (3)	−0.0349 (3)	−0.0312 (3)
S2	0.0364 (3)	0.0368 (3)	0.0390 (3)	0.0133 (2)	−0.0199 (2)	−0.0202 (2)
O1	0.033 (1)	0.028 (1)	0.032 (1)	0.000 (1)	−0.014 (1)	−0.009 (1)
O2	0.046 (1)	0.030 (1)	0.034 (1)	0.001 (1)	−0.011 (1)	−0.008 (1)
O3	0.035 (1)	0.034 (1)	0.028 (1)	0.001 (1)	−0.013 (1)	−0.011 (1)
O4	0.037 (1)	0.041 (1)	0.037 (1)	−0.001 (1)	−0.016 (1)	−0.006 (1)
O1w	0.036 (1)	0.029 (1)	0.031 (1)	0.002 (1)	−0.010 (1)	−0.008 (1)
N1	0.031 (1)	0.028 (1)	0.032 (1)	0.002 (1)	−0.011 (1)	−0.012 (1)
N2	0.031 (1)	0.031 (1)	0.032 (1)	0.003 (1)	−0.010 (1)	−0.015 (1)
C1	0.035 (1)	0.020 (1)	0.037 (1)	0.006 (1)	−0.012 (1)	−0.015 (1)
C2	0.031 (1)	0.041 (1)	0.052 (1)	0.004 (1)	−0.009 (1)	−0.030 (1)
C3	0.029 (1)	0.030 (1)	0.042 (1)	0.004 (1)	−0.016 (1)	−0.018 (1)
C4	0.045 (1)	0.037 (1)	0.032 (1)	0.008 (1)	−0.012 (1)	−0.015 (1)
C5	0.046 (1)	0.032 (1)	0.031 (1)	0.008 (1)	−0.012 (1)	−0.009 (1)
C6	0.039 (1)	0.031 (1)	0.031 (1)	0.001 (1)	−0.015 (1)	−0.012 (1)
C7	0.044 (1)	0.028 (1)	0.039 (1)	0.005 (1)	−0.022 (1)	−0.012 (1)
C8	0.032 (1)	0.027 (1)	0.029 (1)	0.008 (1)	−0.012 (1)	−0.014 (1)
C9	0.045 (1)	0.028 (1)	0.037 (1)	0.006 (1)	−0.021 (1)	−0.013 (1)
C10	0.032 (1)	0.029 (1)	0.026 (1)	0.004 (1)	−0.011 (1)	−0.011 (1)
C11	0.031 (1)	0.038 (1)	0.036 (1)	0.005 (1)	−0.014 (1)	−0.017 (1)
C12	0.032 (1)	0.036 (1)	0.036 (1)	0.001 (1)	−0.013 (1)	−0.018 (1)
C13	0.027 (1)	0.041 (1)	0.045 (1)	0.004 (1)	−0.012 (1)	−0.021 (1)
C14	0.028 (1)	0.038 (1)	0.045 (1)	0.002 (1)	−0.013 (1)	−0.024 (1)

Geometric parameters (Å, º)

Ni1—O3	2.023 (2)	C4—C5	1.376 (3)
Ni1—O1	2.094 (2)	C6—C7	1.370 (3)
Ni1—O2	2.210 (2)	C8—C9	1.518 (3)
Ni1—O1w	2.049 (2)	C10—C11	1.384 (3)
Ni1—N1^i	2.099 (2)	C10—C14	1.387 (3)
Ni1—N2^ii	2.094 (2)	C11—C12	1.368 (3)
S1—C3	1.743 (2)	C13—C14	1.377 (3)
S1—C2	1.790 (3)	O1w—H1w1	0.85 (1)
S2—C10	1.745 (2)	O1w—H1w2	0.84 (1)
S2—C9	1.788 (2)	C2—H2a	0.97
O1—C1	1.265 (3)	C2—H2b	0.97
O2—C1	1.243 (3)	C4—H4	0.93
O3—C8	1.260 (3)	C5—H5	0.93
O4—C8	1.238 (3)	C6—H6	0.93
N1—C5	1.332 (3)	C7—H7	0.93
N1—C6	1.342 (3)	C9—H9a	0.97
N2—C13	1.335 (3)	C9—H9b	0.97
N2—C12	1.339 (3)	C11—H11	0.93
C1—C2	1.508 (3)	C12—H12	0.93
C3—C4	1.383 (3)	C13—H13	0.93
C3—C7	1.394 (3)	C14—H14	0.93
O1—Ni1—O2	60.84 (6)	O3—C8—C9	114.0 (2)
O1—Ni1—O3	166.10 (6)	C8—C9—S2	116.3 (2)
O1—Ni1—O1w	98.41 (6)	C11—C10—C14	117.1 (2)
O1—Ni1—N1^i	88.55 (6)	C11—C10—S2	117.5 (2)
O1—Ni1—N2^ii	91.65 (6)	C14—C10—S2	125.5 (2)
O2—Ni1—O3	105.37 (6)	C12—C11—C10	119.7 (2)
O2—Ni1—O1w	158.89 (7)	N2—C12—C11	123.8 (2)
O2—Ni1—N1^i	86.52 (6)	N2—C13—C14	123.8 (2)
O2—Ni1—N2^ii	92.02 (7)	C13—C14—C10	119.3 (2)
O3—Ni1—N1^i	88.82 (7)	Ni1—O1w—H1w1	103 (2)
O3—Ni1—N2^ii	90.56 (7)	Ni1—O1w—H1w2	114 (2)
O3—Ni1—O1w	95.20 (7)	H1w1—O1w—H1w2	113 (3)
O1w—Ni1—N1^i	89.29 (7)	C1—C2—H2a	108.3
O1w—Ni1—N2^ii	92.43 (7)	S1—C2—H2a	108.3
N1^i—Ni1—N2^ii	178.21 (7)	C1—C2—H2b	108.3
C3—S1—C2	104.3 (1)	S1—C2—H2b	108.3
C10—S2—C9	103.1 (1)	H2a—C2—H2b	107.4
C1—O1—Ni1	91.5 (1)	C5—C4—H4	120.4
C1—O2—Ni1	86.8 (1)	C3—C4—H4	120.4
C8—O3—Ni1	126.4 (1)	N1—C5—H5	118.0
C5—N1—C6	116.5 (2)	C4—C5—H5	118.0
C5—N1—Ni1^i	120.9 (2)	N1—C6—H6	118.2
C6—N1—Ni1^i	122.5 (2)	C7—C6—H6	118.2
C13—N2—C12	116.2 (2)	C6—C7—H7	120.3
C13—N2—Ni1^ii	120.0 (2)	C3—C7—H7	120.3
C12—N2—Ni1^ii	123.7 (2)	C8—C9—H9a	108.2
O2—C1—O1	120.9 (2)	S2—C9—H9a	108.2
O2—C1—C2	119.1 (2)	C8—C9—H9b	108.2
O1—C1—C2	119.9 (2)	S2—C9—H9b	108.2
C1—C2—S1	116.1 (2)	H9a—C9—H9b	107.4
C4—C3—C7	117.3 (2)	C12—C11—H11	120.1
C4—C3—S1	125.9 (2)	C10—C11—H11	120.1
C7—C3—S1	116.7 (2)	N2—C12—H12	118.1
C5—C4—C3	119.1 (2)	C11—C12—H12	118.1
N1—C5—C4	124.0 (2)	N2—C13—H13	118.1
N1—C6—C7	123.5 (2)	C14—C13—H13	118.1
C6—C7—C3	119.4 (2)	C13—C14—H14	120.3
O4—C8—O3	126.1 (2)	C10—C14—H14	120.3
O4—C8—C9	119.9 (2)
O3—Ni1—O1—C1	−7.4 (3)	C6—N1—C5—C4	−0.2 (4)
O1w—Ni1—O1—C1	−175.6 (1)	Ni1^i—N1—C5—C4	−177.8 (2)
N2^ii—Ni1—O1—C1	91.7 (1)	C3—C4—C5—N1	−1.0 (4)
N1^i—Ni1—O1—C1	−86.5 (1)	C5—N1—C6—C7	0.9 (3)
O2—Ni1—O1—C1	0.3 (1)	Ni1^i—N1—C6—C7	178.5 (2)
O3—Ni1—O2—C1	177.8 (1)	N1—C6—C7—C3	−0.5 (4)
O1w—Ni1—O2—C1	11.0 (2)	C4—C3—C7—C6	−0.6 (3)
N2^ii—Ni1—O2—C1	−91.1 (1)	S1—C3—C7—C6	177.5 (2)
O1—Ni1—O2—C1	−0.3 (1)	Ni1—O3—C8—O4	−18.4 (3)
N1^i—Ni1—O2—C1	90.0 (1)	Ni1—O3—C8—C9	159.1 (1)
O1w—Ni1—O3—C8	5.2 (2)	O4—C8—C9—S2	−29.3 (3)
N2^ii—Ni1—O3—C8	97.7 (2)	O3—C8—C9—S2	153.0 (2)
O1—Ni1—O3—C8	−163.1 (2)	C10—S2—C9—C8	−63.7 (2)
N1^i—Ni1—O3—C8	−84.0 (2)	C9—S2—C10—C11	174.4 (2)
O2—Ni1—O3—C8	−170.0 (2)	C9—S2—C10—C14	−5.3 (2)
Ni1—O2—C1—O1	0.5 (2)	C14—C10—C11—C12	0.4 (3)
Ni1—O2—C1—C2	177.2 (2)	S2—C10—C11—C12	−179.4 (2)
Ni1—O1—C1—O2	−0.6 (2)	C13—N2—C12—C11	−0.5 (3)
Ni1—O1—C1—C2	−177.2 (2)	Ni1^ii—N2—C12—C11	177.5 (2)
O2—C1—C2—S1	159.7 (2)	C10—C11—C12—N2	0.2 (4)
O1—C1—C2—S1	−23.6 (3)	C12—N2—C13—C14	0.2 (3)
C3—S1—C2—C1	−80.6 (2)	Ni1^ii—N2—C13—C14	−177.8 (2)
C2—S1—C3—C4	−3.2 (2)	N2—C13—C14—C10	0.3 (4)
C2—S1—C3—C7	179.0 (2)	C11—C10—C14—C13	−0.6 (3)
C7—C3—C4—C5	1.3 (4)	S2—C10—C14—C13	179.1 (2)
S1—C3—C4—C5	−176.6 (2)

Symmetry codes: (i) −x+1, −y+2, −z+2; (ii) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w2···O1^iii	0.84 (1)	1.88 (1)	2.722 (2)	176 (3)
O1w—H1w1···O4	0.85 (1)	1.83 (2)	2.633 (2)	158 (3)

Symmetry code: (iii) −x+1, −y+1, −z+2.