Bis[2-(2-pyridylmethyl­amino)ethanesulfonato-κ³N,N′,O]cobalt(II)

The reaction of 2-(2-pyridylmethyl­amino)ethanesulfonic acid (HPMT) with CoCl₂·6H₂O in water gave the mononuclear title complex, [Co(PMT)₂] or [Co(C₈H₁₁N₂O₃S)₂]. The Co^II atom lies on a centre of symmetry and the two deprotonated HPMT anions coordinate to Co in a facial arrangement as N,N′,O-tridentate donor ligands.

Key indicators

• Single-crystal X-ray study
• T = 291 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.023
• wR factor = 0.061
• Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.54 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   N1      ..       5.36 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   N2      ..       7.10 su
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          4
            O2  -CO1 -O2  -S1      4.00  0.00   3.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         13
            N1  -CO1 -N1  -C5     57.00  4.00   3.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         18
            N1  -CO1 -N1  -C1   -129.00  4.00   3.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         21
            N2  -CO1 -N2  -C6    -69.00  9.00   3.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         26
            N2  -CO1 -N2  -C7    168.00  9.00   3.555   1.555   1.555   1.555

   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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

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.

Bis[2-(2-pyridylmethylamino)ethanesulfonato-κ³N,N',O]cobalt(II)

Crystal data

[Co(C8H11N2O3S)2]	F(000) = 506
Mr = 489.43	Dx = 1.545 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 4005 reflections
a = 9.6066 (12) Å	θ = 2.8–28.2°
b = 9.9919 (12) Å	µ = 1.05 mm^−1
c = 11.4099 (14) Å	T = 291 K
β = 106.127 (1)°	Block, red
V = 1052.1 (2) Å^3	0.51 × 0.33 × 0.30 mm
Z = 2

Data collection

Bruker APEX-II CCD area-detector diffractometer	2348 independent reflections
Radiation source: fine-focus sealed tube	2149 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.012
φ and ω scans	θmax = 27.5°, θmin = 2.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −10→12
Tmin = 0.615, Tmax = 0.743	k = −12→12
6149 measured reflections	l = −14→14

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)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.061	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0276P)^2 + 0.4686P] where P = (Fo^2 + 2Fc^2)/3
2348 reflections	(Δ/σ)max < 0.001
137 parameters	Δρmax = 0.23 e Å^−3
0 restraints	Δρmin = −0.27 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.0000	0.0000	0.0000	0.02237 (8)
S1	−0.13176 (4)	0.29148 (3)	0.04222 (3)	0.02834 (10)
O1	−0.05128 (15)	0.39683 (11)	0.11997 (10)	0.0452 (3)
O2	−0.07244 (13)	0.15923 (10)	0.08798 (10)	0.0364 (3)
O3	−0.28625 (14)	0.29965 (16)	0.02250 (14)	0.0580 (4)
N1	0.22226 (14)	0.03663 (13)	0.10627 (12)	0.0303 (3)
N2	0.07757 (14)	0.13428 (12)	−0.11636 (11)	0.0275 (3)
C1	0.28036 (19)	0.02079 (17)	0.22774 (16)	0.0397 (4)
H1	0.2248	−0.0193	0.2729	0.048*
C2	0.4187 (2)	0.0618 (3)	0.2869 (2)	0.0621 (6)
H2	0.4558	0.0498	0.3706	0.075*
C3	0.5012 (2)	0.1209 (3)	0.2202 (2)	0.0745 (7)
H3	0.5946	0.1502	0.2586	0.089*
C4	0.4442 (2)	0.1366 (2)	0.0954 (2)	0.0589 (5)
H4	0.4989	0.1758	0.0489	0.071*
C5	0.30410 (16)	0.09274 (16)	0.04109 (15)	0.0350 (3)
C6	0.23367 (17)	0.10317 (17)	−0.09403 (16)	0.0371 (4)
H6A	0.2803	0.1731	−0.1284	0.045*
H6B	0.2448	0.0193	−0.1333	0.045*
C7	0.05744 (17)	0.28002 (14)	−0.10000 (14)	0.0310 (3)
H7A	0.0829	0.3290	−0.1645	0.037*
H7B	0.1221	0.3086	−0.0227	0.037*
C8	−0.09754 (17)	0.31302 (15)	−0.10236 (13)	0.0293 (3)
H8A	−0.1628	0.2560	−0.1617	0.035*
H8B	−0.1180	0.4051	−0.1285	0.035*
H2A	0.036 (2)	0.1156 (18)	−0.1906 (17)	0.038 (5)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.02290 (14)	0.02102 (13)	0.02362 (14)	−0.00264 (10)	0.00716 (10)	0.00039 (9)
S1	0.0330 (2)	0.02566 (18)	0.02802 (18)	0.00023 (14)	0.01128 (14)	−0.00099 (13)
O1	0.0735 (9)	0.0313 (6)	0.0323 (6)	−0.0113 (6)	0.0172 (6)	−0.0075 (5)
O2	0.0580 (7)	0.0264 (5)	0.0296 (5)	0.0042 (5)	0.0200 (5)	0.0022 (4)
O3	0.0351 (7)	0.0812 (11)	0.0629 (9)	0.0088 (7)	0.0220 (6)	0.0115 (8)
N1	0.0261 (6)	0.0303 (6)	0.0333 (6)	−0.0017 (5)	0.0064 (5)	−0.0012 (5)
N2	0.0308 (7)	0.0274 (6)	0.0259 (6)	−0.0019 (5)	0.0104 (5)	0.0000 (5)
C1	0.0374 (9)	0.0430 (9)	0.0347 (8)	0.0027 (7)	0.0035 (7)	−0.0027 (7)
C2	0.0432 (11)	0.0823 (15)	0.0476 (11)	0.0035 (11)	−0.0094 (9)	−0.0075 (11)
C3	0.0296 (10)	0.101 (2)	0.0796 (16)	−0.0131 (11)	−0.0067 (10)	−0.0137 (14)
C4	0.0287 (9)	0.0691 (14)	0.0793 (15)	−0.0117 (9)	0.0159 (9)	−0.0003 (11)
C5	0.0246 (7)	0.0345 (8)	0.0475 (9)	−0.0008 (6)	0.0128 (6)	−0.0003 (7)
C6	0.0349 (8)	0.0392 (8)	0.0447 (9)	−0.0021 (7)	0.0233 (7)	0.0043 (7)
C7	0.0376 (8)	0.0255 (7)	0.0322 (7)	−0.0045 (6)	0.0135 (6)	0.0027 (6)
C8	0.0355 (8)	0.0269 (7)	0.0242 (7)	0.0013 (6)	0.0062 (6)	0.0031 (5)

Geometric parameters (Å, º)

Co1—O2	2.1004 (11)	C1—H1	0.9300
Co1—O2^i	2.1004 (11)	C2—C3	1.375 (4)
Co1—N2^i	2.1604 (12)	C2—H2	0.9300
Co1—N2	2.1605 (12)	C3—C4	1.385 (3)
Co1—N1^i	2.1737 (13)	C3—H3	0.9300
Co1—N1	2.1737 (13)	C4—C5	1.387 (2)
S1—O3	1.4403 (14)	C4—H4	0.9300
S1—O1	1.4532 (12)	C5—C6	1.505 (2)
S1—O2	1.4758 (11)	C6—H6A	0.9700
S1—C8	1.7824 (15)	C6—H6B	0.9700
N1—C5	1.345 (2)	C7—C8	1.518 (2)
N1—C1	1.352 (2)	C7—H7A	0.9700
N2—C6	1.483 (2)	C7—H7B	0.9700
N2—C7	1.4876 (19)	C8—H8A	0.9700
N2—H2A	0.851 (19)	C8—H8B	0.9700
C1—C2	1.375 (3)
O2—Co1—O2^i	180.0	N1—C1—H1	118.8
O2—Co1—N2^i	87.71 (5)	C2—C1—H1	118.8
O2^i—Co1—N2^i	92.29 (5)	C1—C2—C3	118.9 (2)
O2—Co1—N2	92.29 (5)	C1—C2—H2	120.5
O2^i—Co1—N2	87.71 (5)	C3—C2—H2	120.5
N2^i—Co1—N2	180.0	C2—C3—C4	119.59 (19)
O2—Co1—N1^i	89.41 (5)	C2—C3—H3	120.2
O2^i—Co1—N1^i	90.59 (5)	C4—C3—H3	120.2
N2^i—Co1—N1^i	77.60 (5)	C3—C4—C5	118.7 (2)
N2—Co1—N1^i	102.40 (5)	C3—C4—H4	120.6
O2—Co1—N1	90.60 (5)	C5—C4—H4	120.6
O2^i—Co1—N1	89.41 (5)	N1—C5—C4	121.89 (17)
N2^i—Co1—N1	102.40 (5)	N1—C5—C6	115.44 (13)
N2—Co1—N1	77.60 (5)	C4—C5—C6	122.67 (16)
N1^i—Co1—N1	180.0	N2—C6—C5	109.63 (12)
O3—S1—O1	113.87 (9)	N2—C6—H6A	109.7
O3—S1—O2	112.70 (8)	C5—C6—H6A	109.7
O1—S1—O2	110.18 (7)	N2—C6—H6B	109.7
O3—S1—C8	107.19 (8)	C5—C6—H6B	109.7
O1—S1—C8	105.89 (7)	H6A—C6—H6B	108.2
O2—S1—C8	106.45 (7)	N2—C7—C8	111.81 (12)
S1—O2—Co1	130.98 (6)	N2—C7—H7A	109.3
C5—N1—C1	118.50 (14)	C8—C7—H7A	109.3
C5—N1—Co1	113.33 (10)	N2—C7—H7B	109.3
C1—N1—Co1	127.88 (12)	C8—C7—H7B	109.3
C6—N2—C7	110.14 (12)	H7A—C7—H7B	107.9
C6—N2—Co1	105.62 (9)	C7—C8—S1	112.92 (10)
C7—N2—Co1	116.86 (9)	C7—C8—H8A	109.0
C6—N2—H2A	107.5 (13)	S1—C8—H8A	109.0
C7—N2—H2A	107.3 (12)	C7—C8—H8B	109.0
Co1—N2—H2A	109.1 (12)	S1—C8—H8B	109.0
N1—C1—C2	122.39 (19)	H8A—C8—H8B	107.8
O3—S1—O2—Co1	104.90 (11)	N2^i—Co1—N2—C7	168 (9)
O1—S1—O2—Co1	−126.71 (10)	N1^i—Co1—N2—C7	89.74 (11)
C8—S1—O2—Co1	−12.33 (12)	N1—Co1—N2—C7	−90.27 (11)
O2^i—Co1—O2—S1	−43 (100)	C5—N1—C1—C2	1.1 (3)
N2^i—Co1—O2—S1	−147.24 (10)	Co1—N1—C1—C2	−172.37 (15)
N2—Co1—O2—S1	32.76 (10)	N1—C1—C2—C3	−0.1 (3)
N1^i—Co1—O2—S1	−69.63 (10)	C1—C2—C3—C4	−0.7 (4)
N1—Co1—O2—S1	110.36 (10)	C2—C3—C4—C5	0.5 (4)
O2—Co1—N1—C5	−106.87 (11)	C1—N1—C5—C4	−1.2 (2)
O2^i—Co1—N1—C5	73.13 (11)	Co1—N1—C5—C4	173.11 (15)
N2^i—Co1—N1—C5	165.34 (11)	C1—N1—C5—C6	178.19 (14)
N2—Co1—N1—C5	−14.66 (11)	Co1—N1—C5—C6	−7.46 (17)
N1^i—Co1—N1—C5	57 (4)	C3—C4—C5—N1	0.5 (3)
O2—Co1—N1—C1	66.84 (14)	C3—C4—C5—C6	−178.9 (2)
O2^i—Co1—N1—C1	−113.16 (14)	C7—N2—C6—C5	80.94 (15)
N2^i—Co1—N1—C1	−20.95 (14)	Co1—N2—C6—C5	−46.08 (14)
N2—Co1—N1—C1	159.05 (14)	N1—C5—C6—N2	36.88 (19)
N1^i—Co1—N1—C1	−129 (4)	C4—C5—C6—N2	−143.69 (17)
O2—Co1—N2—C6	122.68 (10)	C6—N2—C7—C8	−171.04 (12)
O2^i—Co1—N2—C6	−57.32 (10)	Co1—N2—C7—C8	−50.57 (14)
N2^i—Co1—N2—C6	−69 (9)	N2—C7—C8—S1	84.43 (13)
N1^i—Co1—N2—C6	−147.43 (10)	O3—S1—C8—C7	−168.79 (11)
N1—Co1—N2—C6	32.57 (10)	O1—S1—C8—C7	69.31 (12)
O2—Co1—N2—C7	−0.16 (11)	O2—S1—C8—C7	−47.96 (12)
O2^i—Co1—N2—C7	179.84 (11)

Symmetry code: (i) −x, −y, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2A···O1^ii	0.851 (19)	2.094 (19)	2.9345 (17)	169.4 (17)

Symmetry code: (ii) x, −y+1/2, z−1/2.