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In the title salt, [Ni(C6H8N2)2(H2O)2]·(C10H6O6S2), the NiII atom exhibits a slightly tetra­gonally distorted {O2N4} octa­hedral coordination environment, with two pairs of equatorial Ni—N bonds and a pair of longer axial Ni—O bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989023009350/wm5701sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989023009350/wm5701Isup2.hkl
Contains datablock I

CCDC reference: 2303464

Computing details top

Data collection: CrysAlis PRO (Rigaku OD, 2023); cell refinement: CrysAlis PRO (Rigaku OD, 2023); data reduction: CrysAlis PRO (Rigaku OD, 2023); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL (Sheldrick, 2015b); molecular graphics: Olex2 (Dolomanov et al., 2009); software used to prepare material for publication: Olex2 (Dolomanov et al., 2009).

Diaquabis(o-phenylenediamine-κ2N,N')nickel(II) naphthalene-1,5-disulfonate top
Crystal data top
[Ni(C6H8N2)2(H2O)2](C10H6O6S2)F(000) = 620
Mr = 597.30Dx = 1.611 Mg m3
Monoclinic, P21/nCu Kα radiation, λ = 1.54184 Å
a = 12.7613 (3) ÅCell parameters from 6737 reflections
b = 7.7054 (1) Åθ = 4.1–71.0°
c = 13.4641 (3) ŵ = 3.22 mm1
β = 111.554 (2)°T = 563 K
V = 1231.36 (5) Å3Block, light green
Z = 20.22 × 0.18 × 0.14 mm
Data collection top
XtaLAB Synergy, Single source at home/near, HyPix3000
diffractometer
2380 independent reflections
Radiation source: micro-focus sealed X-ray tube, PhotonJet (Cu) X-ray Source2152 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.038
Detector resolution: 10.0000 pixels mm-1θmax = 71.3°, θmin = 4.1°
ω scansh = 1515
Absorption correction: multi-scan
(CrysAlisPro; Rigaku OD, 2023)
k = 99
Tmin = 0.573, Tmax = 1.000l = 1416
11384 measured reflections
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.036 w = 1/[σ2(Fo2) + (0.048P)2 + 0.8302P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.097(Δ/σ)max = 0.001
S = 1.04Δρmax = 0.50 e Å3
2380 reflectionsΔρmin = 0.49 e Å3
194 parametersExtinction correction: SHELXL (Sheldrick, 2015a), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
6 restraintsExtinction coefficient: 0.0006 (2)
Primary atom site location: iterative
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
xyzUiso*/Ueq
Ni11.0000000.5000000.5000000.02713 (17)
S10.69836 (5)0.87424 (8)0.39745 (4)0.03779 (18)
O1W0.83329 (14)0.4677 (2)0.38469 (14)0.0412 (4)
O10.73435 (15)0.7254 (2)0.46852 (14)0.0488 (5)
N10.99045 (16)0.2387 (2)0.53808 (16)0.0330 (4)
O30.62288 (17)0.8217 (3)0.29283 (14)0.0574 (5)
N20.93181 (15)0.5408 (2)0.61643 (14)0.0298 (4)
O20.79217 (17)0.9758 (3)0.39332 (19)0.0636 (6)
C110.47191 (16)1.0579 (3)0.52339 (16)0.0276 (4)
C60.91414 (17)0.3765 (3)0.66003 (16)0.0297 (4)
C10.94563 (18)0.2253 (3)0.62287 (17)0.0319 (5)
C70.62041 (18)1.0098 (3)0.45202 (17)0.0313 (5)
C100.50918 (19)1.2316 (3)0.54324 (18)0.0350 (5)
H100.4738111.3068410.5750330.042*
C50.86718 (19)0.3671 (3)0.73833 (18)0.0381 (5)
H50.8461300.4682020.7638620.046*
C80.65220 (18)1.1796 (3)0.47028 (19)0.0385 (5)
H80.7110681.2214550.4519950.046*
C90.5960 (2)1.2909 (3)0.5166 (2)0.0405 (5)
H90.6182501.4063180.5293120.049*
C20.9316 (2)0.0661 (3)0.6643 (2)0.0446 (6)
H20.9539800.0350500.6399810.054*
C40.8518 (2)0.2078 (4)0.7781 (2)0.0474 (6)
H40.8193330.2018340.8296040.057*
C30.8845 (2)0.0572 (4)0.7417 (2)0.0510 (6)
H30.8748880.0497820.7691790.061*
H2A0.8674 (14)0.596 (3)0.585 (2)0.049 (8)*
H2B0.9775 (17)0.607 (3)0.6689 (15)0.038 (7)*
H1A0.946 (2)0.188 (4)0.4786 (15)0.062 (9)*
H1B1.0556 (14)0.182 (3)0.561 (2)0.052 (8)*
H1WA0.822 (3)0.447 (5)0.3199 (11)0.072 (11)*
H1WB0.787 (2)0.546 (4)0.386 (3)0.085 (12)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0287 (3)0.0260 (3)0.0306 (3)0.00340 (18)0.0155 (2)0.00141 (19)
S10.0365 (3)0.0456 (3)0.0367 (3)0.0168 (2)0.0198 (2)0.0050 (2)
O1W0.0343 (9)0.0495 (10)0.0395 (9)0.0062 (7)0.0133 (7)0.0073 (8)
O10.0481 (10)0.0549 (11)0.0464 (10)0.0299 (8)0.0208 (8)0.0131 (8)
N10.0353 (10)0.0280 (9)0.0418 (11)0.0046 (8)0.0212 (9)0.0015 (8)
O30.0633 (12)0.0736 (14)0.0348 (9)0.0262 (10)0.0175 (9)0.0035 (9)
N20.0291 (9)0.0302 (9)0.0316 (9)0.0041 (7)0.0131 (8)0.0002 (7)
O20.0550 (12)0.0644 (13)0.0938 (17)0.0090 (10)0.0538 (12)0.0030 (11)
C110.0259 (9)0.0302 (10)0.0258 (9)0.0070 (8)0.0085 (8)0.0004 (8)
C60.0246 (10)0.0356 (11)0.0280 (10)0.0001 (8)0.0088 (8)0.0024 (8)
C10.0294 (10)0.0331 (11)0.0347 (11)0.0014 (8)0.0135 (9)0.0040 (9)
C70.0279 (10)0.0368 (11)0.0300 (10)0.0089 (8)0.0117 (9)0.0014 (8)
C100.0348 (11)0.0331 (11)0.0374 (11)0.0067 (9)0.0137 (9)0.0044 (9)
C50.0349 (11)0.0492 (14)0.0331 (11)0.0016 (10)0.0158 (9)0.0019 (10)
C80.0286 (11)0.0411 (12)0.0475 (13)0.0015 (9)0.0160 (10)0.0034 (10)
C90.0386 (12)0.0301 (11)0.0516 (14)0.0005 (9)0.0153 (11)0.0049 (10)
C20.0493 (14)0.0354 (12)0.0517 (15)0.0012 (11)0.0217 (12)0.0085 (11)
C40.0461 (14)0.0645 (17)0.0366 (12)0.0081 (12)0.0209 (11)0.0059 (12)
C30.0573 (16)0.0501 (15)0.0487 (15)0.0050 (13)0.0231 (13)0.0153 (12)
Geometric parameters (Å, º) top
Ni1—O1Wi2.1381 (17)C11—C7ii1.434 (3)
Ni1—O1W2.1381 (17)C11—C101.413 (3)
Ni1—N12.0924 (18)C6—C11.385 (3)
Ni1—N1i2.0924 (18)C6—C51.393 (3)
Ni1—N2i2.0776 (17)C1—C21.386 (3)
Ni1—N22.0775 (17)C7—C81.365 (3)
S1—O11.4558 (18)C10—H100.9300
S1—O31.4419 (19)C10—C91.363 (3)
S1—O21.448 (2)C5—H50.9300
S1—C71.777 (2)C5—C41.382 (4)
O1W—H1WA0.846 (10)C8—H80.9300
O1W—H1WB0.850 (10)C8—C91.403 (3)
N1—C11.456 (3)C9—H90.9300
N1—H1A0.886 (10)C2—H20.9300
N1—H1B0.889 (10)C2—C31.383 (4)
N2—C61.447 (3)C4—H40.9300
N2—H2A0.882 (10)C4—C31.383 (4)
N2—H2B0.891 (10)C3—H30.9300
C11—C11ii1.427 (4)
O1W—Ni1—O1Wi180.0H2A—N2—H2B109 (3)
N1i—Ni1—O1Wi86.20 (8)C11ii—C11—C7ii117.6 (2)
N1i—Ni1—O1W93.80 (8)C10—C11—C11ii119.1 (2)
N1—Ni1—O1Wi93.80 (8)C10—C11—C7ii123.28 (19)
N1—Ni1—O1W86.20 (8)C1—C6—N2118.72 (18)
N1—Ni1—N1i180.0C1—C6—C5119.5 (2)
N2i—Ni1—O1W90.88 (7)C5—C6—N2121.8 (2)
N2i—Ni1—O1Wi89.12 (7)C6—C1—N1118.23 (19)
N2—Ni1—O1W89.12 (7)C6—C1—C2120.1 (2)
N2—Ni1—O1Wi90.88 (7)C2—C1—N1121.6 (2)
N2i—Ni1—N1i83.26 (7)C11ii—C7—S1120.95 (16)
N2—Ni1—N1i96.74 (7)C8—C7—S1117.60 (17)
N2—Ni1—N183.26 (7)C8—C7—C11ii121.45 (19)
N2i—Ni1—N196.74 (7)C11—C10—H10119.4
N2—Ni1—N2i180.00 (10)C9—C10—C11121.2 (2)
O1—S1—C7106.30 (10)C9—C10—H10119.4
O3—S1—O1110.91 (13)C6—C5—H5119.9
O3—S1—O2112.29 (13)C4—C5—C6120.1 (2)
O3—S1—C7107.13 (10)C4—C5—H5119.9
O2—S1—O1112.67 (12)C7—C8—H8120.0
O2—S1—C7107.12 (11)C7—C8—C9120.0 (2)
Ni1—O1W—H1WA121 (2)C9—C8—H8120.0
Ni1—O1W—H1WB115 (3)C10—C9—C8120.7 (2)
H1WA—O1W—H1WB107 (3)C10—C9—H9119.7
Ni1—N1—H1A106 (2)C8—C9—H9119.7
Ni1—N1—H1B115 (2)C1—C2—H2119.9
C1—N1—Ni1109.60 (13)C3—C2—C1120.2 (2)
C1—N1—H1A112 (2)C3—C2—H2119.9
C1—N1—H1B106.1 (19)C5—C4—H4119.9
H1A—N1—H1B108 (3)C5—C4—C3120.2 (2)
Ni1—N2—H2A107.0 (18)C3—C4—H4119.9
Ni1—N2—H2B110.6 (16)C2—C3—H3120.1
C6—N2—Ni1110.14 (13)C4—C3—C2119.8 (2)
C6—N2—H2A110.8 (19)C4—C3—H3120.1
C6—N2—H2B109.3 (17)
Ni1—N1—C1—C62.3 (2)O2—S1—C7—C85.8 (2)
Ni1—N1—C1—C2179.29 (18)C11ii—C11—C10—C91.3 (4)
Ni1—N2—C6—C11.6 (2)C11ii—C7—C8—C91.7 (3)
Ni1—N2—C6—C5178.80 (17)C11—C10—C9—C81.1 (4)
S1—C7—C8—C9177.84 (18)C6—C1—C2—C31.0 (4)
O1—S1—C7—C11ii53.0 (2)C6—C5—C4—C31.0 (4)
O1—S1—C7—C8126.48 (19)C1—C6—C5—C40.3 (3)
N1—C1—C2—C3177.3 (2)C1—C2—C3—C40.3 (4)
O3—S1—C7—C11ii65.6 (2)C7ii—C11—C10—C9178.7 (2)
O3—S1—C7—C8114.9 (2)C7—C8—C9—C100.4 (4)
N2—C6—C1—N12.7 (3)C5—C6—C1—N1177.67 (19)
N2—C6—C1—C2178.9 (2)C5—C6—C1—C20.8 (3)
N2—C6—C5—C4179.9 (2)C5—C4—C3—C20.7 (4)
O2—S1—C7—C11ii173.73 (18)
Symmetry codes: (i) x+2, y+1, z+1; (ii) x+1, y+2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1A···O2iii0.89 (1)2.48 (2)3.268 (3)148 (3)
N1—H1B···O2i0.89 (1)2.18 (1)3.066 (3)175 (3)
N2—H2A···O10.88 (1)2.10 (1)2.941 (2)160 (3)
N2—H2B···O3iv0.89 (1)2.06 (1)2.908 (3)158 (2)
O1W—H1WA···O3v0.85 (1)2.12 (2)2.876 (3)148 (3)
O1W—H1WB···O10.85 (1)2.04 (2)2.803 (2)150 (3)
Symmetry codes: (i) x+2, y+1, z+1; (iii) x, y1, z; (iv) x+1/2, y+3/2, z+1/2; (v) x+3/2, y1/2, z+1/2.
 

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