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
CCDC reference: 272051
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean
(C-C) = 0.008 Å
- R factor = 0.041
- wR factor = 0.085
- Data-to-parameter ratio = 12.8
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: 0.674 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
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 = 470.22 | Dx = 1.957 Mg m−3 |
Orthorhombic, Pna21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2c -2n | Cell parameters from 4244 reflections |
a = 10.712 (9) Å | θ = 2.1–25.0° |
b = 15.593 (13) Å | µ = 1.92 mm−1 |
c = 9.556 (8) Å | T = 293 K |
V = 1596 (2) Å3 | Prism, blue |
Z = 4 | 0.14 × 0.10 × 0.06 mm |
Data collection top
Rigaku Mercury CCD area-detector diffractometer | 2663 independent reflections |
Radiation source: fine-focus sealed tube | 2455 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.057 |
φ and ω scans | θmax = 25.0°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −12→12 |
Tmin = 0.674, Tmax = 0.891 | k = −18→17 |
9501 measured reflections | l = −11→11 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.041 | H-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 reflections | Δρmax = 0.50 e Å−3 |
208 parameters | Δρmin = −0.41 e Å−3 |
1 restraint | Absolute structure: Flack (1983), with 1156 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute 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 | x | y | z | Uiso*/Ueq | |
Ni1 | 0.11777 (5) | 0.75823 (4) | 0.13266 (10) | 0.01409 (16) | |
S1 | 0.01450 (12) | 0.72529 (8) | −0.17638 (14) | 0.0155 (3) | |
S2 | 0.02637 (12) | 0.60547 (8) | 0.33708 (14) | 0.0153 (3) | |
S3 | 0.02458 (12) | 0.93717 (9) | 0.26577 (14) | 0.0147 (3) | |
C1 | 0.0879 (5) | 0.6235 (3) | −0.1479 (6) | 0.0200 (12) | |
H1A | 0.0391 | 0.5914 | −0.0802 | 0.024* | |
H1B | 0.0870 | 0.5915 | −0.2350 | 0.024* | |
C2 | 0.2227 (5) | 0.6294 (4) | −0.0955 (5) | 0.0164 (12) | |
H2A | 0.2621 | 0.5736 | −0.1040 | 0.020* | |
H2B | 0.2686 | 0.6694 | −0.1537 | 0.020* | |
C3 | 0.1141 (5) | 0.6649 (4) | 0.4638 (6) | 0.0213 (13) | |
H3A | 0.0660 | 0.7149 | 0.4912 | 0.026* | |
H3B | 0.1250 | 0.6295 | 0.5464 | 0.026* | |
C4 | 0.2416 (5) | 0.6943 (4) | 0.4139 (6) | 0.0195 (12) | |
H4A | 0.2899 | 0.7137 | 0.4938 | 0.023* | |
H4B | 0.2852 | 0.6461 | 0.3725 | 0.023* | |
C5 | 0.1108 (4) | 0.9850 (3) | 0.1275 (7) | 0.0178 (10) | |
H5A | 0.0592 | 0.9848 | 0.0441 | 0.021* | |
H5B | 0.1267 | 1.0444 | 0.1518 | 0.021* | |
C6 | 0.2351 (5) | 0.9425 (4) | 0.0922 (6) | 0.0213 (13) | |
H6A | 0.2805 | 0.9788 | 0.0273 | 0.026* | |
H6B | 0.2845 | 0.9376 | 0.1769 | 0.026* | |
O1 | −0.0147 (3) | 0.7573 (2) | −0.0330 (4) | 0.0158 (8) | |
O2 | 0.1025 (3) | 0.7812 (2) | −0.2488 (4) | 0.0210 (9) | |
O3 | −0.0990 (3) | 0.7076 (2) | −0.2557 (4) | 0.0225 (9) | |
O4 | −0.0058 (3) | 0.6671 (2) | 0.2243 (4) | 0.0156 (8) | |
O5 | −0.0859 (3) | 0.5760 (2) | 0.4103 (4) | 0.0199 (9) | |
O6 | 0.1069 (3) | 0.5373 (2) | 0.2847 (4) | 0.0200 (9) | |
O7 | −0.0072 (3) | 0.8485 (2) | 0.2175 (4) | 0.0175 (8) | |
O8 | 0.1081 (3) | 0.9351 (2) | 0.3878 (4) | 0.0172 (8) | |
O9 | −0.0882 (3) | 0.9897 (3) | 0.2840 (4) | 0.0205 (9) | |
N1 | 0.2288 (4) | 0.6579 (3) | 0.0522 (5) | 0.0187 (10) | |
H1C | 0.3087 | 0.6725 | 0.0688 | 0.022* | |
H1D | 0.2128 | 0.6115 | 0.1052 | 0.022* | |
N2 | 0.2343 (4) | 0.7644 (3) | 0.3102 (4) | 0.0165 (10) | |
H2C | 0.3124 | 0.7731 | 0.2786 | 0.020* | |
H2D | 0.2124 | 0.8120 | 0.3575 | 0.020* | |
N3 | 0.2199 (4) | 0.8559 (3) | 0.0291 (5) | 0.0204 (10) | |
H3C | 0.2971 | 0.8352 | 0.0136 | 0.024* | |
H3D | 0.1843 | 0.8634 | −0.0553 | 0.024* | |
K1 | −0.24870 (10) | 1.08747 (7) | 0.13525 (14) | 0.0177 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ni1 | 0.0136 (3) | 0.0124 (3) | 0.0162 (3) | −0.0010 (3) | 0.0009 (3) | −0.0014 (3) |
S1 | 0.0163 (7) | 0.0137 (7) | 0.0163 (7) | −0.0011 (6) | 0.0019 (6) | −0.0013 (6) |
S2 | 0.0139 (7) | 0.0110 (7) | 0.0211 (7) | −0.0007 (5) | 0.0027 (6) | −0.0018 (6) |
S3 | 0.0161 (6) | 0.0135 (7) | 0.0145 (6) | 0.0007 (5) | 0.0007 (6) | −0.0007 (5) |
C1 | 0.027 (3) | 0.012 (3) | 0.022 (3) | −0.005 (2) | 0.001 (3) | −0.002 (2) |
C2 | 0.018 (3) | 0.014 (3) | 0.017 (3) | 0.004 (2) | 0.009 (2) | −0.003 (2) |
C3 | 0.028 (3) | 0.022 (3) | 0.014 (3) | 0.000 (3) | −0.002 (2) | −0.002 (2) |
C4 | 0.016 (3) | 0.020 (3) | 0.023 (3) | 0.003 (2) | −0.003 (2) | −0.003 (2) |
C5 | 0.019 (2) | 0.014 (2) | 0.020 (2) | 0.001 (2) | 0.002 (3) | 0.009 (3) |
C6 | 0.018 (3) | 0.019 (3) | 0.027 (3) | −0.003 (2) | 0.005 (2) | 0.001 (2) |
O1 | 0.0162 (18) | 0.014 (2) | 0.0174 (18) | 0.0033 (16) | 0.0002 (16) | −0.0034 (15) |
O2 | 0.024 (2) | 0.018 (2) | 0.021 (2) | −0.0032 (16) | 0.0041 (18) | −0.0003 (16) |
O3 | 0.020 (2) | 0.024 (2) | 0.023 (2) | −0.0020 (17) | −0.0040 (18) | −0.0064 (17) |
O4 | 0.0160 (19) | 0.0137 (19) | 0.017 (2) | 0.0012 (16) | −0.0018 (15) | −0.0012 (15) |
O5 | 0.016 (2) | 0.016 (2) | 0.028 (2) | −0.0016 (16) | 0.0025 (17) | 0.0027 (17) |
O6 | 0.020 (2) | 0.014 (2) | 0.026 (2) | 0.0041 (16) | 0.0009 (16) | −0.0021 (16) |
O7 | 0.0144 (19) | 0.015 (2) | 0.023 (2) | −0.0004 (16) | 0.0008 (16) | −0.0035 (16) |
O8 | 0.0137 (19) | 0.017 (2) | 0.021 (2) | −0.0008 (16) | −0.0047 (15) | −0.0007 (15) |
O9 | 0.0162 (19) | 0.023 (2) | 0.023 (2) | 0.0043 (16) | −0.0009 (16) | 0.0014 (16) |
N1 | 0.016 (2) | 0.016 (3) | 0.024 (3) | −0.003 (2) | 0.003 (2) | 0.0006 (19) |
N2 | 0.011 (2) | 0.019 (2) | 0.020 (2) | −0.0001 (19) | −0.0007 (19) | −0.0024 (18) |
N3 | 0.018 (2) | 0.023 (3) | 0.020 (2) | 0.000 (2) | 0.008 (2) | −0.005 (2) |
K1 | 0.0181 (6) | 0.0160 (5) | 0.0192 (5) | 0.0013 (5) | 0.0005 (6) | −0.0013 (6) |
Geometric parameters (Å, º) top
Ni1—N1 | 2.110 (4) | C4—N2 | 1.477 (7) |
Ni1—N2 | 2.108 (4) | C4—H4A | 0.9700 |
Ni1—N3 | 2.120 (5) | C4—H4B | 0.9700 |
Ni1—O1 | 2.126 (4) | C5—C6 | 1.525 (7) |
Ni1—O4 | 2.130 (4) | C5—H5A | 0.9700 |
Ni1—O7 | 2.105 (4) | C5—H5B | 0.9700 |
S1—O2 | 1.459 (4) | C6—N3 | 1.487 (7) |
S1—O3 | 1.459 (4) | C6—H6A | 0.9700 |
S1—O1 | 1.491 (4) | C6—H6B | 0.9700 |
S1—C1 | 1.793 (6) | O2—K1i | 2.806 (4) |
S2—O6 | 1.458 (4) | O3—K1ii | 2.693 (4) |
S2—O5 | 1.466 (4) | O5—K1iii | 2.791 (4) |
S2—O4 | 1.485 (4) | O6—K1iv | 2.866 (4) |
S2—C3 | 1.791 (6) | O8—K1v | 2.826 (4) |
S3—O8 | 1.470 (4) | O9—K1 | 2.702 (4) |
S3—O9 | 1.470 (4) | N1—H1C | 0.9000 |
S3—O7 | 1.496 (4) | N1—H1D | 0.9000 |
S3—C5 | 1.776 (6) | N2—H2C | 0.9000 |
C1—C2 | 1.531 (7) | N2—H2D | 0.9000 |
C1—H1A | 0.9700 | N3—H3C | 0.9000 |
C1—H1B | 0.9700 | N3—H3D | 0.9000 |
C2—N1 | 1.482 (7) | K1—O2v | 2.806 (4) |
C2—H2A | 0.9700 | K1—O3vi | 2.693 (4) |
C2—H2B | 0.9700 | K1—O5vii | 2.791 (4) |
C3—C4 | 1.518 (7) | K1—O6viii | 2.866 (4) |
C3—H3A | 0.9700 | K1—O8i | 2.826 (4) |
C3—H3B | 0.9700 | K1—O9 | 2.702 (4) |
| | | |
O7—Ni1—N2 | 92.05 (17) | H4A—C4—H4B | 107.8 |
O7—Ni1—N1 | 174.01 (16) | C6—C5—S3 | 115.9 (4) |
N2—Ni1—N1 | 89.62 (17) | C6—C5—H5A | 108.3 |
O7—Ni1—N3 | 91.56 (17) | S3—C5—H5A | 108.3 |
N2—Ni1—N3 | 92.13 (18) | C6—C5—H5B | 108.3 |
N1—Ni1—N3 | 94.12 (18) | S3—C5—H5B | 108.3 |
O7—Ni1—O1 | 82.36 (14) | H5A—C5—H5B | 107.4 |
N2—Ni1—O1 | 174.03 (15) | N3—C6—C5 | 112.8 (4) |
N1—Ni1—O1 | 95.74 (16) | N3—C6—H6A | 109.0 |
N3—Ni1—O1 | 90.10 (17) | C5—C6—H6A | 109.0 |
O7—Ni1—O4 | 83.85 (15) | N3—C6—H6B | 109.0 |
N2—Ni1—O4 | 93.88 (16) | C5—C6—H6B | 109.0 |
N1—Ni1—O4 | 90.30 (16) | H6A—C6—H6B | 107.8 |
N3—Ni1—O4 | 172.56 (16) | S1—O1—Ni1 | 123.1 (2) |
O1—Ni1—O4 | 83.50 (14) | S1—O2—K1i | 169.8 (2) |
O2—S1—O3 | 113.9 (2) | S1—O3—K1ii | 146.9 (2) |
O2—S1—O1 | 111.8 (2) | S2—O4—Ni1 | 125.9 (2) |
O3—S1—O1 | 111.5 (2) | S2—O5—K1iii | 150.3 (2) |
O2—S1—C1 | 108.6 (2) | S2—O6—K1iv | 170.2 (2) |
O3—S1—C1 | 106.0 (2) | S3—O7—Ni1 | 126.3 (2) |
O1—S1—C1 | 104.4 (2) | S3—O8—K1v | 172.3 (2) |
O6—S2—O5 | 114.9 (2) | S3—O9—K1 | 140.8 (2) |
O6—S2—O4 | 111.1 (2) | C2—N1—Ni1 | 123.0 (3) |
O5—S2—O4 | 111.1 (2) | C2—N1—H1C | 106.6 |
O6—S2—C3 | 107.4 (3) | Ni1—N1—H1C | 106.6 |
O5—S2—C3 | 105.7 (2) | C2—N1—H1D | 106.6 |
O4—S2—C3 | 106.1 (3) | Ni1—N1—H1D | 106.6 |
O8—S3—O9 | 114.7 (2) | H1C—N1—H1D | 106.5 |
O8—S3—O7 | 111.3 (2) | C4—N2—Ni1 | 122.5 (3) |
O9—S3—O7 | 111.4 (2) | C4—N2—H2C | 106.7 |
O8—S3—C5 | 106.4 (3) | Ni1—N2—H2C | 106.7 |
O9—S3—C5 | 106.3 (2) | C4—N2—H2D | 106.7 |
O7—S3—C5 | 106.1 (2) | Ni1—N2—H2D | 106.7 |
C2—C1—S1 | 114.2 (4) | H2C—N2—H2D | 106.6 |
C2—C1—H1A | 108.7 | C6—N3—Ni1 | 121.3 (3) |
S1—C1—H1A | 108.7 | C6—N3—H3C | 107.0 |
C2—C1—H1B | 108.7 | Ni1—N3—H3C | 107.0 |
S1—C1—H1B | 108.7 | C6—N3—H3D | 107.0 |
H1A—C1—H1B | 107.6 | Ni1—N3—H3D | 107.0 |
N1—C2—C1 | 111.8 (4) | H3C—N3—H3D | 106.7 |
N1—C2—H2A | 109.3 | O3vi—K1—O9 | 125.05 (13) |
C1—C2—H2A | 109.3 | O3vi—K1—O5vii | 87.59 (12) |
N1—C2—H2B | 109.3 | O9—K1—O5vii | 140.61 (12) |
C1—C2—H2B | 109.3 | O3vi—K1—O2v | 71.21 (13) |
H2A—C2—H2B | 107.9 | O9—K1—O2v | 81.29 (13) |
C4—C3—S2 | 114.6 (4) | O5vii—K1—O2v | 134.85 (12) |
C4—C3—H3A | 108.6 | O3vi—K1—O8i | 137.16 (12) |
S2—C3—H3A | 108.6 | O9—K1—O8i | 91.75 (12) |
C4—C3—H3B | 108.6 | O5vii—K1—O8i | 71.70 (13) |
S2—C3—H3B | 108.6 | O2v—K1—O8i | 97.12 (12) |
H3A—C3—H3B | 107.6 | O3vi—K1—O6viii | 87.27 (13) |
N2—C4—C3 | 112.8 (4) | O9—K1—O6viii | 72.45 (12) |
N2—C4—H4A | 109.0 | O5vii—K1—O6viii | 89.87 (12) |
C3—C4—H4A | 109.0 | O2v—K1—O6viii | 126.84 (12) |
N2—C4—H4B | 109.0 | O8i—K1—O6viii | 128.31 (12) |
C3—C4—H4B | 109.0 | | |
| | | |
O2—S1—C1—C2 | 44.1 (5) | C3—S2—O6—K1iv | −132.7 (13) |
O3—S1—C1—C2 | 166.9 (4) | O8—S3—O7—Ni1 | −65.6 (3) |
O1—S1—C1—C2 | −75.2 (4) | O9—S3—O7—Ni1 | 165.1 (2) |
S1—C1—C2—N1 | 72.5 (5) | C5—S3—O7—Ni1 | 49.8 (3) |
O6—S2—C3—C4 | 51.2 (5) | N2—Ni1—O7—S3 | 56.4 (3) |
O5—S2—C3—C4 | 174.2 (4) | N1—Ni1—O7—S3 | 162.5 (15) |
O4—S2—C3—C4 | −67.8 (5) | N3—Ni1—O7—S3 | −35.8 (3) |
S2—C3—C4—N2 | 72.0 (6) | O1—Ni1—O7—S3 | −125.7 (3) |
O8—S3—C5—C6 | 55.5 (5) | O4—Ni1—O7—S3 | 150.1 (3) |
O9—S3—C5—C6 | 178.2 (4) | O9—S3—O8—K1v | 87.3 (17) |
O7—S3—C5—C6 | −63.1 (5) | O7—S3—O8—K1v | −40.3 (17) |
S3—C5—C6—N3 | 68.4 (6) | C5—S3—O8—K1v | −155.4 (16) |
O2—S1—O1—Ni1 | −68.5 (3) | O8—S3—O9—K1 | 149.1 (3) |
O3—S1—O1—Ni1 | 162.7 (2) | O7—S3—O9—K1 | −83.3 (4) |
C1—S1—O1—Ni1 | 48.7 (3) | C5—S3—O9—K1 | 31.8 (4) |
O7—Ni1—O1—S1 | 160.8 (3) | C1—C2—N1—Ni1 | −42.9 (6) |
N2—Ni1—O1—S1 | −179 (56) | O7—Ni1—N1—C2 | 88.7 (17) |
N1—Ni1—O1—S1 | −24.9 (3) | N2—Ni1—N1—C2 | −165.1 (4) |
N3—Ni1—O1—S1 | 69.2 (3) | N3—Ni1—N1—C2 | −73.0 (4) |
O4—Ni1—O1—S1 | −114.6 (3) | O1—Ni1—N1—C2 | 17.6 (4) |
O3—S1—O2—K1i | 89.7 (13) | O4—Ni1—N1—C2 | 101.0 (4) |
O1—S1—O2—K1i | −37.8 (14) | C3—C4—N2—Ni1 | −49.8 (6) |
C1—S1—O2—K1i | −152.5 (13) | O7—Ni1—N2—C4 | 107.3 (4) |
O2—S1—O3—K1ii | 124.7 (4) | N1—Ni1—N2—C4 | −66.9 (4) |
O1—S1—O3—K1ii | −107.7 (4) | N3—Ni1—N2—C4 | −161.0 (4) |
C1—S1—O3—K1ii | 5.4 (5) | O1—Ni1—N2—C4 | 87.1 (16) |
O6—S2—O4—Ni1 | −72.0 (3) | O4—Ni1—N2—C4 | 23.3 (4) |
O5—S2—O4—Ni1 | 158.8 (2) | C5—C6—N3—Ni1 | −55.7 (6) |
C3—S2—O4—Ni1 | 44.4 (3) | O7—Ni1—N3—C6 | 34.0 (4) |
O7—Ni1—O4—S2 | −116.8 (3) | N2—Ni1—N3—C6 | −58.1 (4) |
N2—Ni1—O4—S2 | −25.2 (3) | N1—Ni1—N3—C6 | −147.8 (4) |
N1—Ni1—O4—S2 | 64.5 (3) | O1—Ni1—N3—C6 | 116.4 (4) |
N3—Ni1—O4—S2 | −169.0 (11) | O4—Ni1—N3—C6 | 85.8 (13) |
O1—Ni1—O4—S2 | 160.2 (3) | S3—O9—K1—O3vi | −160.0 (3) |
O6—S2—O5—K1iii | 135.6 (4) | S3—O9—K1—O5vii | 59.3 (4) |
O4—S2—O5—K1iii | −97.2 (4) | S3—O9—K1—O2v | −100.3 (4) |
C3—S2—O5—K1iii | 17.4 (5) | S3—O9—K1—O8i | −3.4 (4) |
O5—S2—O6—K1iv | 110.1 (13) | S3—O9—K1—O6viii | 126.4 (4) |
O4—S2—O6—K1iv | −17.0 (14) | | |
Symmetry codes: (i) −x, −y+2, z−1/2; (ii) −x−1/2, y−1/2, z−1/2; (iii) −x−1/2, y−1/2, z+1/2; (iv) x+1/2, −y+3/2, z; (v) −x, −y+2, z+1/2; (vi) −x−1/2, y+1/2, z+1/2; (vii) −x−1/2, y+1/2, z−1/2; (viii) x−1/2, −y+3/2, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1D···O6 | 0.90 | 2.36 | 3.190 (6) | 154 |
N2—H2D···O8 | 0.90 | 2.24 | 3.076 (6) | 154 |
N3—H3D···O2 | 0.90 | 2.41 | 3.161 (6) | 140 |