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The title complex, [Ni(C7H4O6S)(C12H8N2)(H2O)2]n, forms a one-dimensional chain in which the nickel ion is six-coordinate in a distorted octa­hedral geometry. O—H...O hydrogen-bonding inter­actions between chains generate a two-dimensional architecture.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806041778/sj2135sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806041778/sj2135Isup2.hkl
Contains datablock I

CCDC reference: 613072

Key indicators

  • Single-crystal X-ray study
  • T = 291 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.026
  • wR factor = 0.070
  • Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.61 Ratio PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 O8 -NI1 -O6 -S1 147.10 0.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 9 O7 -NI1 -N1 -C1 170.00 0.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 14 O7 -NI1 -N1 -C12 -11.20 0.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 20 O2 -NI1 -N2 -C10 -128.40 0.60 4.566 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 25 O2 -NI1 -N2 -C11 52.80 0.70 4.566 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 5 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2004); cell refinement: APEX2; data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2004); software used to prepare material for publication: SHELXTL.

catena-Poly[[cis-diaqua(1,10-phenanthroline-κ2N,N')nickel]- µ-5-sulfonatosalicylato-κ2O:O'] top
Crystal data top
[Ni(C7H4O6S)(C12H8N2)(H2O)2]F(000) = 1008
Mr = 491.11Dx = 1.690 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 7639 reflections
a = 14.3397 (12) Åθ = 2.3–28.1°
b = 7.6085 (6) ŵ = 1.17 mm1
c = 18.6129 (15) ÅT = 291 K
β = 108.088 (1)°Block, blue–green
V = 1930.4 (3) Å30.47 × 0.31 × 0.20 mm
Z = 4
Data collection top
Bruker APEX-II CCD area-detector
diffractometer
4399 independent reflections
Radiation source: fine-focus sealed tube3884 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.019
φ and ω scansθmax = 27.5°, θmin = 2.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1818
Tmin = 0.608, Tmax = 0.799k = 99
16022 measured reflectionsl = 2424
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) = 0.070H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.0366P)2 + 0.8363P]
where P = (Fo2 + 2Fc2)/3
4399 reflections(Δ/σ)max = 0.001
297 parametersΔρmax = 0.39 e Å3
6 restraintsΔρmin = 0.34 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell e.s.d.'s are taken

into account individually in the estimation of e.s.d.'s in distances, angles

and torsion angles; correlations between e.s.d.'s in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and

goodness of fit S are based on F2, conventional R-factors R are based

on F, with F set to zero for negative F2. The threshold expression of

F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F2 are statistically about twice as large as those based on F, and R-

factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ni10.277612 (14)0.42313 (3)0.201304 (11)0.02240 (7)
S10.34972 (3)0.02586 (5)0.16051 (2)0.02105 (9)
O10.46353 (11)0.29613 (19)0.09721 (7)0.0419 (3)
H10.43010.25530.13780.063*
O20.32114 (10)0.11612 (17)0.18489 (6)0.0368 (3)
O30.25550 (11)0.10468 (19)0.13824 (7)0.0439 (4)
O40.25273 (9)0.05288 (16)0.13200 (7)0.0316 (3)
O50.42398 (9)0.09970 (15)0.20316 (7)0.0293 (3)
O60.35395 (8)0.18391 (14)0.20626 (6)0.0273 (2)
O70.40539 (9)0.54530 (17)0.20651 (8)0.0359 (3)
O80.20621 (9)0.65896 (17)0.21190 (7)0.0310 (3)
N10.14404 (10)0.29541 (19)0.17753 (8)0.0295 (3)
N20.23131 (10)0.44077 (18)0.08420 (8)0.0268 (3)
C10.10156 (16)0.2283 (3)0.22496 (12)0.0456 (5)
H1A0.13430.23400.27660.055*
C20.00852 (18)0.1485 (3)0.20014 (16)0.0595 (6)
H20.01970.10370.23500.071*
C30.03989 (15)0.1373 (3)0.12490 (15)0.0544 (6)
H30.10120.08390.10810.065*
C40.00292 (13)0.2067 (2)0.07250 (12)0.0399 (5)
C50.04279 (15)0.2051 (3)0.00782 (14)0.0515 (6)
H50.10390.15220.02790.062*
C60.00118 (16)0.2789 (3)0.05495 (12)0.0499 (6)
H60.03050.27670.10680.060*
C70.09605 (14)0.3610 (3)0.02670 (10)0.0380 (4)
C80.14475 (17)0.4450 (3)0.07165 (11)0.0487 (6)
H8A0.11640.44720.12390.058*
C90.23399 (17)0.5241 (3)0.03934 (11)0.0475 (5)
H90.26620.58030.06920.057*
C100.27574 (14)0.5186 (3)0.03948 (10)0.0363 (4)
H100.33660.57100.06130.044*
C110.14317 (12)0.3631 (2)0.05217 (9)0.0280 (3)
C120.09586 (12)0.2856 (2)0.10199 (10)0.0291 (4)
C130.30804 (12)0.0284 (2)0.13032 (9)0.0268 (3)
C140.36121 (12)0.0965 (2)0.05266 (9)0.0237 (3)
C150.43649 (12)0.2229 (2)0.04080 (9)0.0266 (3)
C160.48762 (13)0.2772 (2)0.03295 (10)0.0297 (4)
H160.53960.35550.04100.036*
C170.46133 (12)0.2152 (2)0.09357 (9)0.0276 (3)
H170.49480.25330.14220.033*
C180.38424 (12)0.0952 (2)0.08169 (9)0.0228 (3)
C190.33583 (12)0.0345 (2)0.00953 (9)0.0239 (3)
H190.28600.04810.00240.029*
H1W0.4539 (11)0.498 (2)0.2353 (11)0.049 (7)*
H3W0.2179 (15)0.666 (3)0.2582 (5)0.046 (6)*
H4W0.2220 (17)0.748 (2)0.1940 (10)0.056 (7)*
H2W0.4091 (15)0.6520 (12)0.2060 (12)0.051 (7)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.02399 (12)0.02317 (12)0.01821 (11)0.00116 (8)0.00387 (8)0.00084 (7)
S10.02468 (19)0.01997 (18)0.01754 (17)0.00172 (14)0.00517 (14)0.00030 (14)
O10.0573 (9)0.0456 (8)0.0275 (6)0.0227 (7)0.0203 (6)0.0039 (6)
O20.0546 (8)0.0357 (7)0.0181 (6)0.0136 (6)0.0084 (5)0.0008 (5)
O30.0540 (9)0.0531 (9)0.0244 (6)0.0288 (7)0.0121 (6)0.0064 (6)
O40.0285 (6)0.0393 (7)0.0252 (6)0.0098 (5)0.0058 (5)0.0010 (5)
O50.0326 (6)0.0209 (6)0.0296 (6)0.0013 (5)0.0025 (5)0.0037 (5)
O60.0371 (6)0.0230 (6)0.0223 (5)0.0022 (5)0.0100 (5)0.0012 (4)
O70.0252 (6)0.0231 (7)0.0515 (8)0.0027 (5)0.0004 (6)0.0053 (6)
O80.0350 (7)0.0300 (7)0.0269 (6)0.0039 (5)0.0079 (5)0.0039 (5)
N10.0277 (7)0.0292 (7)0.0312 (7)0.0024 (6)0.0087 (6)0.0018 (6)
N20.0277 (7)0.0285 (7)0.0221 (6)0.0039 (6)0.0048 (5)0.0028 (5)
C10.0451 (11)0.0506 (12)0.0450 (11)0.0091 (9)0.0196 (9)0.0050 (10)
C20.0500 (13)0.0627 (15)0.0745 (17)0.0166 (12)0.0321 (13)0.0060 (13)
C30.0304 (10)0.0478 (12)0.0838 (18)0.0109 (9)0.0161 (11)0.0038 (12)
C40.0257 (9)0.0309 (10)0.0567 (12)0.0003 (7)0.0033 (8)0.0081 (9)
C50.0302 (10)0.0437 (12)0.0635 (14)0.0025 (9)0.0105 (10)0.0194 (11)
C60.0466 (12)0.0501 (13)0.0360 (10)0.0129 (10)0.0121 (9)0.0149 (10)
C70.0419 (10)0.0370 (10)0.0265 (9)0.0146 (8)0.0020 (8)0.0062 (8)
C80.0636 (14)0.0566 (13)0.0209 (9)0.0221 (11)0.0057 (9)0.0015 (9)
C90.0601 (14)0.0562 (13)0.0316 (10)0.0140 (11)0.0221 (10)0.0135 (9)
C100.0394 (10)0.0396 (10)0.0316 (9)0.0057 (8)0.0134 (8)0.0078 (8)
C110.0285 (8)0.0254 (8)0.0253 (8)0.0075 (7)0.0014 (6)0.0026 (6)
C120.0243 (8)0.0235 (8)0.0350 (9)0.0028 (6)0.0028 (7)0.0031 (7)
C130.0294 (8)0.0309 (9)0.0204 (7)0.0013 (7)0.0080 (6)0.0006 (6)
C140.0270 (8)0.0245 (8)0.0197 (7)0.0001 (6)0.0076 (6)0.0016 (6)
C150.0312 (8)0.0261 (8)0.0251 (8)0.0020 (7)0.0127 (7)0.0001 (6)
C160.0297 (8)0.0300 (9)0.0305 (9)0.0085 (7)0.0112 (7)0.0043 (7)
C170.0302 (8)0.0295 (9)0.0217 (7)0.0039 (7)0.0060 (6)0.0042 (6)
C180.0269 (8)0.0231 (8)0.0193 (7)0.0005 (6)0.0084 (6)0.0007 (6)
C190.0252 (8)0.0242 (8)0.0221 (7)0.0035 (6)0.0072 (6)0.0015 (6)
Geometric parameters (Å, º) top
Ni1—O72.0298 (13)C3—C41.406 (3)
Ni1—O2i2.0359 (12)C3—H30.9300
Ni1—N12.0694 (14)C4—C121.409 (2)
Ni1—N22.0764 (14)C4—C51.434 (3)
Ni1—O82.1053 (13)C5—C61.352 (3)
Ni1—O62.1112 (11)C5—H50.9300
S1—O41.4549 (12)C6—C71.440 (3)
S1—O61.4638 (11)C6—H60.9300
S1—O51.4668 (12)C7—C81.400 (3)
S1—C181.7681 (16)C7—C111.413 (2)
O1—C151.3476 (19)C8—C91.372 (3)
O1—H10.8200C8—H8A0.9300
O2—C131.277 (2)C9—C101.402 (3)
O2—Ni1ii2.0358 (12)C9—H90.9300
O3—C131.243 (2)C10—H100.9300
O7—H1W0.818 (9)C11—C121.435 (3)
O7—H2W0.814 (9)C13—C141.502 (2)
O8—H3W0.827 (9)C14—C191.399 (2)
O8—H4W0.819 (9)C14—C151.411 (2)
N1—C11.321 (2)C15—C161.403 (2)
N1—C121.363 (2)C16—C171.379 (2)
N2—C101.334 (2)C16—H160.9300
N2—C111.354 (2)C17—C181.398 (2)
C1—C21.407 (3)C17—H170.9300
C1—H1A0.9300C18—C191.386 (2)
C2—C31.359 (3)C19—H190.9300
C2—H20.9300
O7—Ni1—O2i92.12 (6)C12—C4—C5118.7 (2)
O7—Ni1—N1170.77 (6)C6—C5—C4121.25 (18)
O2i—Ni1—N196.78 (6)C6—C5—H5119.4
O7—Ni1—N290.59 (6)C4—C5—H5119.4
O2i—Ni1—N2175.23 (5)C5—C6—C7121.45 (18)
N1—Ni1—N280.38 (6)C5—C6—H6119.3
O7—Ni1—O893.63 (5)C7—C6—H6119.3
O2i—Ni1—O891.63 (5)C8—C7—C11116.73 (18)
N1—Ni1—O888.60 (5)C8—C7—C6124.74 (18)
N2—Ni1—O892.12 (5)C11—C7—C6118.50 (19)
O7—Ni1—O686.82 (5)C9—C8—C7120.56 (18)
O2i—Ni1—O680.84 (5)C9—C8—H8A119.7
N1—Ni1—O692.14 (5)C7—C8—H8A119.7
N2—Ni1—O695.40 (5)C8—C9—C10118.86 (19)
O8—Ni1—O6172.46 (4)C8—C9—H9120.6
O4—S1—O6114.37 (7)C10—C9—H9120.6
O4—S1—O5112.35 (7)N2—C10—C9122.31 (19)
O6—S1—O5109.16 (7)N2—C10—H10118.8
O4—S1—C18107.60 (7)C9—C10—H10118.8
O6—S1—C18105.42 (7)N2—C11—C7122.83 (17)
O5—S1—C18107.46 (7)N2—C11—C12117.30 (14)
C15—O1—H1109.5C7—C11—C12119.84 (16)
C13—O2—Ni1ii132.65 (11)N1—C12—C4122.73 (17)
S1—O6—Ni1139.07 (7)N1—C12—C11117.04 (14)
Ni1—O7—H1W113.7 (15)C4—C12—C11120.22 (17)
Ni1—O7—H2W121.2 (15)O3—C13—O2124.39 (15)
H1W—O7—H2W113.5 (15)O3—C13—C14120.21 (15)
Ni1—O8—H3W101.8 (15)O2—C13—C14115.40 (15)
Ni1—O8—H4W117.7 (17)C19—C14—C15118.90 (14)
H3W—O8—H4W112.3 (15)C19—C14—C13119.71 (14)
C1—N1—C12118.50 (16)C15—C14—C13121.40 (14)
C1—N1—Ni1128.82 (13)O1—C15—C16116.84 (15)
C12—N1—Ni1112.67 (11)O1—C15—C14123.44 (15)
C10—N2—C11118.71 (15)C16—C15—C14119.72 (14)
C10—N2—Ni1128.67 (13)C17—C16—C15120.51 (15)
C11—N2—Ni1112.61 (11)C17—C16—H16119.7
N1—C1—C2122.3 (2)C15—C16—H16119.7
N1—C1—H1A118.8C16—C17—C18119.84 (15)
C2—C1—H1A118.8C16—C17—H17120.1
C3—C2—C1119.6 (2)C18—C17—H17120.1
C3—C2—H2120.2C19—C18—C17120.31 (14)
C1—C2—H2120.2C19—C18—S1121.32 (12)
C2—C3—C4119.86 (19)C17—C18—S1118.36 (12)
C2—C3—H3120.1C18—C19—C14120.61 (15)
C4—C3—H3120.1C18—C19—H19119.7
C3—C4—C12116.97 (19)C14—C19—H19119.7
C3—C4—C5124.27 (19)
O4—S1—O6—Ni148.33 (13)C10—N2—C11—C70.1 (2)
O5—S1—O6—Ni1175.16 (10)Ni1—N2—C11—C7178.90 (13)
C18—S1—O6—Ni169.67 (12)C10—N2—C11—C12178.01 (15)
O7—Ni1—O6—S1119.24 (12)Ni1—N2—C11—C120.96 (18)
O2i—Ni1—O6—S1148.09 (12)C8—C7—C11—N20.3 (3)
N1—Ni1—O6—S151.57 (11)C6—C7—C11—N2178.38 (16)
N2—Ni1—O6—S128.96 (12)C8—C7—C11—C12177.58 (17)
O8—Ni1—O6—S1147.1 (3)C6—C7—C11—C120.5 (3)
O7—Ni1—N1—C1170.0 (3)C1—N1—C12—C40.2 (3)
O2i—Ni1—N1—C15.63 (18)Ni1—N1—C12—C4179.07 (13)
N2—Ni1—N1—C1178.24 (18)C1—N1—C12—C11178.72 (17)
O8—Ni1—N1—C185.85 (18)Ni1—N1—C12—C110.19 (18)
O6—Ni1—N1—C186.65 (17)C3—C4—C12—N10.4 (3)
O7—Ni1—N1—C1211.2 (4)C5—C4—C12—N1179.03 (16)
O2i—Ni1—N1—C12175.60 (11)C3—C4—C12—C11178.49 (17)
N2—Ni1—N1—C120.54 (11)C5—C4—C12—C110.2 (3)
O8—Ni1—N1—C1292.92 (11)N2—C11—C12—N10.5 (2)
O6—Ni1—N1—C1294.58 (11)C7—C11—C12—N1178.53 (15)
O7—Ni1—N2—C103.83 (15)N2—C11—C12—C4178.38 (15)
O2i—Ni1—N2—C10128.4 (6)C7—C11—C12—C40.4 (2)
N1—Ni1—N2—C10178.04 (16)Ni1ii—O2—C13—O35.5 (3)
O8—Ni1—N2—C1089.82 (15)Ni1ii—O2—C13—C14174.68 (11)
O6—Ni1—N2—C1090.70 (15)O3—C13—C14—C1913.6 (2)
O7—Ni1—N2—C11177.32 (11)O2—C13—C14—C19166.24 (15)
O2i—Ni1—N2—C1152.8 (7)O3—C13—C14—C15166.61 (17)
N1—Ni1—N2—C110.81 (11)O2—C13—C14—C1513.5 (2)
O8—Ni1—N2—C1189.03 (11)C19—C14—C15—O1177.13 (16)
O6—Ni1—N2—C1190.46 (11)C13—C14—C15—O12.6 (3)
C12—N1—C1—C20.4 (3)C19—C14—C15—C163.3 (2)
Ni1—N1—C1—C2178.33 (17)C13—C14—C15—C16176.97 (16)
N1—C1—C2—C30.7 (4)O1—C15—C16—C17176.78 (16)
C1—C2—C3—C40.5 (4)C14—C15—C16—C173.6 (3)
C2—C3—C4—C120.0 (3)C15—C16—C17—C181.1 (3)
C2—C3—C4—C5178.6 (2)C16—C17—C18—C191.7 (2)
C3—C4—C5—C6177.9 (2)C16—C17—C18—S1177.51 (13)
C12—C4—C5—C60.6 (3)O4—S1—C18—C1916.07 (16)
C4—C5—C6—C70.5 (3)O6—S1—C18—C19138.52 (13)
C5—C6—C7—C8177.9 (2)O5—S1—C18—C19105.14 (14)
C5—C6—C7—C110.0 (3)O4—S1—C18—C17163.15 (13)
C11—C7—C8—C90.2 (3)O6—S1—C18—C1740.70 (14)
C6—C7—C8—C9178.1 (2)O5—S1—C18—C1775.65 (14)
C7—C8—C9—C100.3 (3)C17—C18—C19—C142.0 (2)
C11—N2—C10—C90.6 (3)S1—C18—C19—C14177.20 (12)
Ni1—N2—C10—C9178.20 (14)C15—C14—C19—C180.5 (2)
C8—C9—C10—N20.7 (3)C13—C14—C19—C18179.73 (15)
Symmetry codes: (i) x, y+1/2, z+1/2; (ii) x, y+1/2, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H2W···O5iii0.81 (1)1.90 (1)2.7168 (17)177 (2)
O8—H4W···O4iii0.82 (1)2.03 (1)2.8424 (18)170 (2)
O8—H3W···O3i0.83 (1)1.89 (1)2.6881 (18)161 (2)
O7—H1W···O5iv0.82 (1)1.92 (1)2.7343 (17)174 (2)
O1—H1···O20.821.872.5767 (18)144
Symmetry codes: (i) x, y+1/2, z+1/2; (iii) x, y+1, z; (iv) x+1, y+1/2, z+1/2.
 

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