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The hydro­thermal reaction of Ni(NO3)2·2H2O, KOH and taurine produced the title compound, K[Ni(C2H6NSO3)3]. The NiII atom is chelated by the three taurinate ligands in a deformed octa­hedral geometry and in a facial manner. Each taurinate ligand bridges two K+ ions via its sulfonate group, forming a three-dimensional framework.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805010846/ob6493sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805010846/ob6493Isup2.hkl
Contains datablock I

CCDC reference: 272051

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.041
  • wR factor = 0.085
  • Data-to-parameter ratio = 12.8

checkCIF/PLATON results

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Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.674 0.891 Tmin' and Tmax expected: 0.760 0.891 RR' = 0.887 Please check that your absorption correction is appropriate. PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.88 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 17 N2 -NI1 -O1 -S1 18.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 33 N3 -NI1 -O4 -S2 -169.00 1.10 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 38 O5 -S2 -O6 -K1 110.10 1.30 1.555 1.555 1.555 3.565 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 39 O4 -S2 -O6 -K1 -17.00 1.40 1.555 1.555 1.555 3.565 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 40 C3 -S2 -O6 -K1 -132.70 1.30 1.555 1.555 1.555 3.565 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 45 N1 -NI1 -O7 -S3 162.50 1.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 49 O9 -S3 -O8 -K1 87.30 1.70 1.555 1.555 1.555 2.575 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 50 O7 -S3 -O8 -K1 -40.30 1.70 1.555 1.555 1.555 2.575 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 51 C5 -S3 -O8 -K1 -155.40 1.60 1.555 1.555 1.555 2.575 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 56 O7 -NI1 -N1 -C2 88.70 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 65 O1 -NI1 -N2 -C4 87.10 1.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 72 O4 -NI1 -N3 -C6 85.80 1.30 1.555 1.555 1.555 1.555 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.20 Ratio
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.03 From the CIF: _reflns_number_total 2663 Count of symmetry unique reflns 1507 Completeness (_total/calc) 176.71% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1156 Fraction of Friedel pairs measured 0.767 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 19 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 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 14 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXL97.

Potassium tris(2-aminoethanesulfonato-κ2N,O)nickelate(II) top
Crystal data top
K[Ni(C2H6NSO3)3]F(000) = 968
Mr = 470.22Dx = 1.957 Mg m3
Orthorhombic, Pna21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2nCell parameters from 4244 reflections
a = 10.712 (9) Åθ = 2.1–25.0°
b = 15.593 (13) ŵ = 1.92 mm1
c = 9.556 (8) ÅT = 293 K
V = 1596 (2) Å3Prism, blue
Z = 40.14 × 0.10 × 0.06 mm
Data collection top
Rigaku Mercury CCD area-detector
diffractometer
2663 independent reflections
Radiation source: fine-focus sealed tube2455 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.057
φ and ω scansθmax = 25.0°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1212
Tmin = 0.674, Tmax = 0.891k = 1817
9501 measured reflectionsl = 1111
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.041H-atom parameters constrained
wR(F2) = 0.085 w = 1/[σ2(Fo2) + (0.0388P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max < 0.001
2663 reflectionsΔρmax = 0.50 e Å3
208 parametersΔρmin = 0.41 e Å3
1 restraintAbsolute structure: Flack (1983), with 1156 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.01 (2)
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
Ni10.11777 (5)0.75823 (4)0.13266 (10)0.01409 (16)
S10.01450 (12)0.72529 (8)0.17638 (14)0.0155 (3)
S20.02637 (12)0.60547 (8)0.33708 (14)0.0153 (3)
S30.02458 (12)0.93717 (9)0.26577 (14)0.0147 (3)
C10.0879 (5)0.6235 (3)0.1479 (6)0.0200 (12)
H1A0.03910.59140.08020.024*
H1B0.08700.59150.23500.024*
C20.2227 (5)0.6294 (4)0.0955 (5)0.0164 (12)
H2A0.26210.57360.10400.020*
H2B0.26860.66940.15370.020*
C30.1141 (5)0.6649 (4)0.4638 (6)0.0213 (13)
H3A0.06600.71490.49120.026*
H3B0.12500.62950.54640.026*
C40.2416 (5)0.6943 (4)0.4139 (6)0.0195 (12)
H4A0.28990.71370.49380.023*
H4B0.28520.64610.37250.023*
C50.1108 (4)0.9850 (3)0.1275 (7)0.0178 (10)
H5A0.05920.98480.04410.021*
H5B0.12671.04440.15180.021*
C60.2351 (5)0.9425 (4)0.0922 (6)0.0213 (13)
H6A0.28050.97880.02730.026*
H6B0.28450.93760.17690.026*
O10.0147 (3)0.7573 (2)0.0330 (4)0.0158 (8)
O20.1025 (3)0.7812 (2)0.2488 (4)0.0210 (9)
O30.0990 (3)0.7076 (2)0.2557 (4)0.0225 (9)
O40.0058 (3)0.6671 (2)0.2243 (4)0.0156 (8)
O50.0859 (3)0.5760 (2)0.4103 (4)0.0199 (9)
O60.1069 (3)0.5373 (2)0.2847 (4)0.0200 (9)
O70.0072 (3)0.8485 (2)0.2175 (4)0.0175 (8)
O80.1081 (3)0.9351 (2)0.3878 (4)0.0172 (8)
O90.0882 (3)0.9897 (3)0.2840 (4)0.0205 (9)
N10.2288 (4)0.6579 (3)0.0522 (5)0.0187 (10)
H1C0.30870.67250.06880.022*
H1D0.21280.61150.10520.022*
N20.2343 (4)0.7644 (3)0.3102 (4)0.0165 (10)
H2C0.31240.77310.27860.020*
H2D0.21240.81200.35750.020*
N30.2199 (4)0.8559 (3)0.0291 (5)0.0204 (10)
H3C0.29710.83520.01360.024*
H3D0.18430.86340.05530.024*
K10.24870 (10)1.08747 (7)0.13525 (14)0.0177 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0136 (3)0.0124 (3)0.0162 (3)0.0010 (3)0.0009 (3)0.0014 (3)
S10.0163 (7)0.0137 (7)0.0163 (7)0.0011 (6)0.0019 (6)0.0013 (6)
S20.0139 (7)0.0110 (7)0.0211 (7)0.0007 (5)0.0027 (6)0.0018 (6)
S30.0161 (6)0.0135 (7)0.0145 (6)0.0007 (5)0.0007 (6)0.0007 (5)
C10.027 (3)0.012 (3)0.022 (3)0.005 (2)0.001 (3)0.002 (2)
C20.018 (3)0.014 (3)0.017 (3)0.004 (2)0.009 (2)0.003 (2)
C30.028 (3)0.022 (3)0.014 (3)0.000 (3)0.002 (2)0.002 (2)
C40.016 (3)0.020 (3)0.023 (3)0.003 (2)0.003 (2)0.003 (2)
C50.019 (2)0.014 (2)0.020 (2)0.001 (2)0.002 (3)0.009 (3)
C60.018 (3)0.019 (3)0.027 (3)0.003 (2)0.005 (2)0.001 (2)
O10.0162 (18)0.014 (2)0.0174 (18)0.0033 (16)0.0002 (16)0.0034 (15)
O20.024 (2)0.018 (2)0.021 (2)0.0032 (16)0.0041 (18)0.0003 (16)
O30.020 (2)0.024 (2)0.023 (2)0.0020 (17)0.0040 (18)0.0064 (17)
O40.0160 (19)0.0137 (19)0.017 (2)0.0012 (16)0.0018 (15)0.0012 (15)
O50.016 (2)0.016 (2)0.028 (2)0.0016 (16)0.0025 (17)0.0027 (17)
O60.020 (2)0.014 (2)0.026 (2)0.0041 (16)0.0009 (16)0.0021 (16)
O70.0144 (19)0.015 (2)0.023 (2)0.0004 (16)0.0008 (16)0.0035 (16)
O80.0137 (19)0.017 (2)0.021 (2)0.0008 (16)0.0047 (15)0.0007 (15)
O90.0162 (19)0.023 (2)0.023 (2)0.0043 (16)0.0009 (16)0.0014 (16)
N10.016 (2)0.016 (3)0.024 (3)0.003 (2)0.003 (2)0.0006 (19)
N20.011 (2)0.019 (2)0.020 (2)0.0001 (19)0.0007 (19)0.0024 (18)
N30.018 (2)0.023 (3)0.020 (2)0.000 (2)0.008 (2)0.005 (2)
K10.0181 (6)0.0160 (5)0.0192 (5)0.0013 (5)0.0005 (6)0.0013 (6)
Geometric parameters (Å, º) top
Ni1—N12.110 (4)C4—N21.477 (7)
Ni1—N22.108 (4)C4—H4A0.9700
Ni1—N32.120 (5)C4—H4B0.9700
Ni1—O12.126 (4)C5—C61.525 (7)
Ni1—O42.130 (4)C5—H5A0.9700
Ni1—O72.105 (4)C5—H5B0.9700
S1—O21.459 (4)C6—N31.487 (7)
S1—O31.459 (4)C6—H6A0.9700
S1—O11.491 (4)C6—H6B0.9700
S1—C11.793 (6)O2—K1i2.806 (4)
S2—O61.458 (4)O3—K1ii2.693 (4)
S2—O51.466 (4)O5—K1iii2.791 (4)
S2—O41.485 (4)O6—K1iv2.866 (4)
S2—C31.791 (6)O8—K1v2.826 (4)
S3—O81.470 (4)O9—K12.702 (4)
S3—O91.470 (4)N1—H1C0.9000
S3—O71.496 (4)N1—H1D0.9000
S3—C51.776 (6)N2—H2C0.9000
C1—C21.531 (7)N2—H2D0.9000
C1—H1A0.9700N3—H3C0.9000
C1—H1B0.9700N3—H3D0.9000
C2—N11.482 (7)K1—O2v2.806 (4)
C2—H2A0.9700K1—O3vi2.693 (4)
C2—H2B0.9700K1—O5vii2.791 (4)
C3—C41.518 (7)K1—O6viii2.866 (4)
C3—H3A0.9700K1—O8i2.826 (4)
C3—H3B0.9700K1—O92.702 (4)
O7—Ni1—N292.05 (17)H4A—C4—H4B107.8
O7—Ni1—N1174.01 (16)C6—C5—S3115.9 (4)
N2—Ni1—N189.62 (17)C6—C5—H5A108.3
O7—Ni1—N391.56 (17)S3—C5—H5A108.3
N2—Ni1—N392.13 (18)C6—C5—H5B108.3
N1—Ni1—N394.12 (18)S3—C5—H5B108.3
O7—Ni1—O182.36 (14)H5A—C5—H5B107.4
N2—Ni1—O1174.03 (15)N3—C6—C5112.8 (4)
N1—Ni1—O195.74 (16)N3—C6—H6A109.0
N3—Ni1—O190.10 (17)C5—C6—H6A109.0
O7—Ni1—O483.85 (15)N3—C6—H6B109.0
N2—Ni1—O493.88 (16)C5—C6—H6B109.0
N1—Ni1—O490.30 (16)H6A—C6—H6B107.8
N3—Ni1—O4172.56 (16)S1—O1—Ni1123.1 (2)
O1—Ni1—O483.50 (14)S1—O2—K1i169.8 (2)
O2—S1—O3113.9 (2)S1—O3—K1ii146.9 (2)
O2—S1—O1111.8 (2)S2—O4—Ni1125.9 (2)
O3—S1—O1111.5 (2)S2—O5—K1iii150.3 (2)
O2—S1—C1108.6 (2)S2—O6—K1iv170.2 (2)
O3—S1—C1106.0 (2)S3—O7—Ni1126.3 (2)
O1—S1—C1104.4 (2)S3—O8—K1v172.3 (2)
O6—S2—O5114.9 (2)S3—O9—K1140.8 (2)
O6—S2—O4111.1 (2)C2—N1—Ni1123.0 (3)
O5—S2—O4111.1 (2)C2—N1—H1C106.6
O6—S2—C3107.4 (3)Ni1—N1—H1C106.6
O5—S2—C3105.7 (2)C2—N1—H1D106.6
O4—S2—C3106.1 (3)Ni1—N1—H1D106.6
O8—S3—O9114.7 (2)H1C—N1—H1D106.5
O8—S3—O7111.3 (2)C4—N2—Ni1122.5 (3)
O9—S3—O7111.4 (2)C4—N2—H2C106.7
O8—S3—C5106.4 (3)Ni1—N2—H2C106.7
O9—S3—C5106.3 (2)C4—N2—H2D106.7
O7—S3—C5106.1 (2)Ni1—N2—H2D106.7
C2—C1—S1114.2 (4)H2C—N2—H2D106.6
C2—C1—H1A108.7C6—N3—Ni1121.3 (3)
S1—C1—H1A108.7C6—N3—H3C107.0
C2—C1—H1B108.7Ni1—N3—H3C107.0
S1—C1—H1B108.7C6—N3—H3D107.0
H1A—C1—H1B107.6Ni1—N3—H3D107.0
N1—C2—C1111.8 (4)H3C—N3—H3D106.7
N1—C2—H2A109.3O3vi—K1—O9125.05 (13)
C1—C2—H2A109.3O3vi—K1—O5vii87.59 (12)
N1—C2—H2B109.3O9—K1—O5vii140.61 (12)
C1—C2—H2B109.3O3vi—K1—O2v71.21 (13)
H2A—C2—H2B107.9O9—K1—O2v81.29 (13)
C4—C3—S2114.6 (4)O5vii—K1—O2v134.85 (12)
C4—C3—H3A108.6O3vi—K1—O8i137.16 (12)
S2—C3—H3A108.6O9—K1—O8i91.75 (12)
C4—C3—H3B108.6O5vii—K1—O8i71.70 (13)
S2—C3—H3B108.6O2v—K1—O8i97.12 (12)
H3A—C3—H3B107.6O3vi—K1—O6viii87.27 (13)
N2—C4—C3112.8 (4)O9—K1—O6viii72.45 (12)
N2—C4—H4A109.0O5vii—K1—O6viii89.87 (12)
C3—C4—H4A109.0O2v—K1—O6viii126.84 (12)
N2—C4—H4B109.0O8i—K1—O6viii128.31 (12)
C3—C4—H4B109.0
O2—S1—C1—C244.1 (5)C3—S2—O6—K1iv132.7 (13)
O3—S1—C1—C2166.9 (4)O8—S3—O7—Ni165.6 (3)
O1—S1—C1—C275.2 (4)O9—S3—O7—Ni1165.1 (2)
S1—C1—C2—N172.5 (5)C5—S3—O7—Ni149.8 (3)
O6—S2—C3—C451.2 (5)N2—Ni1—O7—S356.4 (3)
O5—S2—C3—C4174.2 (4)N1—Ni1—O7—S3162.5 (15)
O4—S2—C3—C467.8 (5)N3—Ni1—O7—S335.8 (3)
S2—C3—C4—N272.0 (6)O1—Ni1—O7—S3125.7 (3)
O8—S3—C5—C655.5 (5)O4—Ni1—O7—S3150.1 (3)
O9—S3—C5—C6178.2 (4)O9—S3—O8—K1v87.3 (17)
O7—S3—C5—C663.1 (5)O7—S3—O8—K1v40.3 (17)
S3—C5—C6—N368.4 (6)C5—S3—O8—K1v155.4 (16)
O2—S1—O1—Ni168.5 (3)O8—S3—O9—K1149.1 (3)
O3—S1—O1—Ni1162.7 (2)O7—S3—O9—K183.3 (4)
C1—S1—O1—Ni148.7 (3)C5—S3—O9—K131.8 (4)
O7—Ni1—O1—S1160.8 (3)C1—C2—N1—Ni142.9 (6)
N2—Ni1—O1—S1179 (56)O7—Ni1—N1—C288.7 (17)
N1—Ni1—O1—S124.9 (3)N2—Ni1—N1—C2165.1 (4)
N3—Ni1—O1—S169.2 (3)N3—Ni1—N1—C273.0 (4)
O4—Ni1—O1—S1114.6 (3)O1—Ni1—N1—C217.6 (4)
O3—S1—O2—K1i89.7 (13)O4—Ni1—N1—C2101.0 (4)
O1—S1—O2—K1i37.8 (14)C3—C4—N2—Ni149.8 (6)
C1—S1—O2—K1i152.5 (13)O7—Ni1—N2—C4107.3 (4)
O2—S1—O3—K1ii124.7 (4)N1—Ni1—N2—C466.9 (4)
O1—S1—O3—K1ii107.7 (4)N3—Ni1—N2—C4161.0 (4)
C1—S1—O3—K1ii5.4 (5)O1—Ni1—N2—C487.1 (16)
O6—S2—O4—Ni172.0 (3)O4—Ni1—N2—C423.3 (4)
O5—S2—O4—Ni1158.8 (2)C5—C6—N3—Ni155.7 (6)
C3—S2—O4—Ni144.4 (3)O7—Ni1—N3—C634.0 (4)
O7—Ni1—O4—S2116.8 (3)N2—Ni1—N3—C658.1 (4)
N2—Ni1—O4—S225.2 (3)N1—Ni1—N3—C6147.8 (4)
N1—Ni1—O4—S264.5 (3)O1—Ni1—N3—C6116.4 (4)
N3—Ni1—O4—S2169.0 (11)O4—Ni1—N3—C685.8 (13)
O1—Ni1—O4—S2160.2 (3)S3—O9—K1—O3vi160.0 (3)
O6—S2—O5—K1iii135.6 (4)S3—O9—K1—O5vii59.3 (4)
O4—S2—O5—K1iii97.2 (4)S3—O9—K1—O2v100.3 (4)
C3—S2—O5—K1iii17.4 (5)S3—O9—K1—O8i3.4 (4)
O5—S2—O6—K1iv110.1 (13)S3—O9—K1—O6viii126.4 (4)
O4—S2—O6—K1iv17.0 (14)
Symmetry codes: (i) x, y+2, z1/2; (ii) x1/2, y1/2, z1/2; (iii) x1/2, y1/2, z+1/2; (iv) x+1/2, y+3/2, z; (v) x, y+2, z+1/2; (vi) x1/2, y+1/2, z+1/2; (vii) x1/2, y+1/2, z1/2; (viii) x1/2, y+3/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1D···O60.902.363.190 (6)154
N2—H2D···O80.902.243.076 (6)154
N3—H3D···O20.902.413.161 (6)140
 

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