Tris(glycinato-κ²N,O)cobalt(III)

The title compound, [Co(C₂H₄NO₂)₃], is a mononuclear cobalt(III) complex. The Co^III atom is six-coordinated by three N atoms and three O atoms from three chelating glycinate ligands, forming a slightly distorted octa­hedral configuration. In the crystal structure, the mol­ecules are linked together by inter­molecular N—H...O hydrogen bonds, forming a three-dimensional network.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.049
• wR factor = 0.104
• Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3A    ..  O2      ..       2.65 Ang.

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 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
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT-Plus (Bruker, 2002); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXTL.

Tris(glycinato-κ²N,O)cobalt(III)

Crystal data

[Co(C2H4NO2)3]	F(000) = 576
Mr = 281.12	Dx = 1.916 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1465 reflections
a = 5.3029 (5) Å	θ = 3.0–23.6°
b = 13.6161 (13) Å	µ = 1.78 mm^−1
c = 13.6902 (13) Å	T = 295 K
β = 99.621 (2)°	Prism, purple
V = 974.59 (16) Å^3	0.22 × 0.03 × 0.02 mm
Z = 4

Data collection

Bruker APEX area-detector diffractometer	2205 independent reflections
Radiation source: fine-focus sealed tube	1795 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.053
φ and ω scans	θmax = 27.5°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −6→6
Tmin = 0.936, Tmax = 0.965	k = −17→17
8203 measured reflections	l = −17→17

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)] = 0.049	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.104	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0415P)^2 + 1.0015P] where P = (Fo^2 + 2Fc^2)/3
2205 reflections	(Δ/σ)max < 0.001
145 parameters	Δρmax = 0.57 e Å^−3
0 restraints	Δρmin = −0.66 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	0.22506 (8)	0.93874 (3)	0.25223 (3)	0.01686 (15)
O1	0.5208 (4)	0.90603 (19)	0.34463 (18)	0.0225 (6)
O2	0.6537 (5)	0.8765 (2)	0.5052 (2)	0.0360 (7)
O3	0.0958 (5)	0.80862 (17)	0.24636 (19)	0.0236 (6)
O4	0.1591 (5)	0.65952 (19)	0.1891 (2)	0.0299 (6)
O5	−0.0679 (5)	0.9791 (2)	0.16240 (19)	0.0251 (6)
O6	−0.2238 (6)	1.0995 (2)	0.0613 (2)	0.0428 (8)
N1	0.0634 (6)	0.9571 (2)	0.3677 (2)	0.0218 (7)
H1A	0.0697	1.0207	0.3858	0.026*
H1B	−0.1016	0.9384	0.3545	0.026*
N2	0.4061 (6)	0.8992 (2)	0.1471 (2)	0.0221 (7)
H2A	0.3192	0.9180	0.0879	0.027*
H2B	0.5623	0.9270	0.1555	0.027*
N3	0.3255 (6)	1.0752 (2)	0.2484 (2)	0.0249 (7)
H3A	0.2763	1.1084	0.2988	0.030*
H3B	0.4965	1.0800	0.2538	0.030*
C1	0.4821 (7)	0.8921 (3)	0.4357 (3)	0.0225 (8)
C2	0.2048 (7)	0.8962 (3)	0.4475 (3)	0.0277 (9)
H2C	0.1337	0.8304	0.4442	0.033*
H2D	0.1899	0.9242	0.5114	0.033*
C3	0.2113 (7)	0.7481 (3)	0.1973 (3)	0.0229 (8)
C4	0.4287 (7)	0.7914 (3)	0.1515 (3)	0.0285 (9)
H4A	0.5913	0.7732	0.1909	0.034*
H4B	0.4230	0.7653	0.0852	0.034*
C5	−0.0523 (7)	1.0641 (3)	0.1216 (3)	0.0280 (8)
C6	0.1994 (7)	1.1160 (3)	0.1525 (3)	0.0278 (9)
H6A	0.3076	1.1066	0.1028	0.033*
H6B	0.1708	1.1859	0.1591	0.033*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0168 (2)	0.0148 (2)	0.0187 (3)	−0.00164 (19)	0.00230 (17)	−0.0001 (2)
O1	0.0198 (12)	0.0253 (14)	0.0223 (13)	0.0028 (10)	0.0029 (10)	0.0033 (11)
O2	0.0291 (15)	0.051 (2)	0.0254 (15)	−0.0026 (14)	−0.0016 (12)	0.0097 (13)
O3	0.0269 (13)	0.0148 (13)	0.0305 (15)	−0.0045 (10)	0.0088 (11)	−0.0017 (11)
O4	0.0363 (15)	0.0157 (14)	0.0379 (16)	−0.0041 (11)	0.0064 (12)	−0.0034 (12)
O5	0.0209 (13)	0.0261 (14)	0.0259 (14)	−0.0026 (11)	−0.0032 (10)	0.0009 (11)
O6	0.0413 (18)	0.052 (2)	0.0302 (16)	0.0115 (15)	−0.0076 (13)	0.0092 (14)
N1	0.0210 (15)	0.0203 (17)	0.0240 (17)	0.0007 (12)	0.0041 (12)	−0.0009 (12)
N2	0.0236 (16)	0.0224 (16)	0.0202 (16)	−0.0026 (13)	0.0033 (12)	−0.0015 (13)
N3	0.0241 (16)	0.0187 (17)	0.0312 (18)	−0.0042 (13)	0.0024 (13)	−0.0007 (13)
C1	0.0248 (19)	0.0210 (19)	0.0215 (19)	−0.0018 (15)	0.0036 (15)	0.0027 (15)
C2	0.029 (2)	0.034 (2)	0.0195 (19)	0.0020 (17)	0.0040 (16)	0.0009 (16)
C3	0.027 (2)	0.0213 (19)	0.0179 (19)	−0.0003 (15)	−0.0033 (15)	−0.0003 (15)
C4	0.032 (2)	0.022 (2)	0.032 (2)	−0.0006 (16)	0.0106 (17)	−0.0041 (17)
C5	0.0286 (19)	0.034 (2)	0.0205 (19)	0.0076 (18)	0.0031 (15)	0.0013 (17)
C6	0.032 (2)	0.023 (2)	0.029 (2)	0.0004 (16)	0.0058 (17)	0.0064 (16)

Geometric parameters (Å, º)

Co1—O1	1.896 (2)	N2—C4	1.473 (5)
Co1—O3	1.897 (2)	N2—H2A	0.9000
Co1—O5	1.895 (3)	N2—H2B	0.9000
Co1—N1	1.937 (3)	N3—C6	1.478 (5)
Co1—N2	1.936 (3)	N3—H3A	0.9000
Co1—N3	1.936 (3)	N3—H3B	0.9000
O1—C1	1.311 (4)	C1—C2	1.507 (5)
O2—C1	1.221 (4)	C2—H2C	0.9700
O3—C3	1.282 (4)	C2—H2D	0.9700
O4—C3	1.238 (4)	C3—C4	1.520 (5)
O5—C5	1.293 (5)	C4—H4A	0.9700
O6—C5	1.221 (5)	C4—H4B	0.9700
N1—C2	1.473 (5)	C5—C6	1.507 (5)
N1—H1A	0.9000	C6—H6A	0.9700
N1—H1B	0.9000	C6—H6B	0.9700
O1—Co1—O3	93.5 (1)	Co1—N3—H3A	110.2
O1—Co1—N1	85.1 (1)	C6—N3—H3B	110.2
O1—Co1—N2	88.5 (1)	Co1—N3—H3B	110.2
O1—Co1—N3	92.5 (1)	H3A—N3—H3B	108.5
O3—Co1—N1	87.1 (1)	O2—C1—O1	123.5 (3)
O3—Co1—N2	85.9 (1)	O2—C1—C2	122.4 (3)
O5—Co1—O3	89.6 (1)	O1—C1—C2	114.0 (3)
O5—Co1—N1	93.8 (1)	N1—C2—C1	109.1 (3)
O5—Co1—N2	93.0 (1)	N1—C2—H2C	109.9
O5—Co1—N3	84.5 (1)	C1—C2—H2C	109.9
N3—Co1—N2	94.2 (1)	N1—C2—H2D	109.9
N3—Co1—N1	93.4 (1)	C1—C2—H2D	109.9
O3—Co1—N3	174.0 (1)	H2C—C2—H2D	108.3
O5—Co1—O1	176.7 (1)	O4—C3—O3	123.7 (3)
N2—Co1—N1	170.2 (1)	O4—C3—C4	120.9 (3)
C1—O1—Co1	115.2 (2)	O3—C3—C4	115.3 (3)
C3—O3—Co1	115.0 (2)	N2—C4—C3	110.0 (3)
C5—O5—Co1	115.8 (2)	N2—C4—H4A	109.7
C2—N1—Co1	107.0 (2)	C3—C4—H4A	109.7
C2—N1—H1A	110.3	N2—C4—H4B	109.7
Co1—N1—H1A	110.3	C3—C4—H4B	109.7
C2—N1—H1B	110.3	H4A—C4—H4B	108.2
Co1—N1—H1B	110.3	O6—C5—O5	123.5 (4)
H1A—N1—H1B	108.6	O6—C5—C6	121.9 (4)
C4—N2—Co1	107.1 (2)	O5—C5—C6	114.6 (3)
C4—N2—H2A	110.3	N3—C6—C5	108.7 (3)
Co1—N2—H2A	110.3	N3—C6—H6A	109.9
C4—N2—H2B	110.3	C5—C6—H6A	109.9
Co1—N2—H2B	110.3	N3—C6—H6B	109.9
H2A—N2—H2B	108.6	C5—C6—H6B	109.9
C6—N3—Co1	107.4 (2)	H6A—C6—H6B	108.3
C6—N3—H3A	110.2
O3—Co1—O1—C1	−75.0 (3)	O5—Co1—N3—C6	−25.6 (2)
N2—Co1—O1—C1	−160.8 (3)	O1—Co1—N3—C6	155.7 (2)
N1—Co1—O1—C1	11.8 (3)	N2—Co1—N3—C6	67.1 (2)
O5—Co1—O3—C3	106.8 (3)	N1—Co1—N3—C6	−119.0 (2)
O1—Co1—O3—C3	−74.5 (3)	Co1—O1—C1—O2	−175.4 (3)
N2—Co1—O3—C3	13.7 (3)	Co1—O1—C1—C2	5.0 (4)
N1—Co1—O3—C3	−159.4 (3)	Co1—N1—C2—C1	32.7 (4)
O3—Co1—O5—C5	−165.0 (3)	O2—C1—C2—N1	154.9 (4)
N3—Co1—O5—C5	14.9 (3)	O1—C1—C2—N1	−25.6 (4)
N2—Co1—O5—C5	−79.1 (3)	Co1—O3—C3—O4	177.1 (3)
N1—Co1—O5—C5	108.0 (3)	Co1—O3—C3—C4	−0.7 (4)
O5—Co1—N1—C2	158.3 (2)	Co1—N2—C4—C3	26.6 (4)
O1—Co1—N1—C2	−24.9 (2)	O4—C3—C4—N2	164.2 (3)
O3—Co1—N1—C2	68.9 (2)	O3—C3—C4—N2	−17.9 (5)
N3—Co1—N1—C2	−117.1 (2)	Co1—O5—C5—O6	179.0 (3)
O5—Co1—N2—C4	−111.7 (2)	Co1—O5—C5—C6	0.5 (4)
O1—Co1—N2—C4	71.3 (2)	Co1—N3—C6—C5	31.2 (4)
O3—Co1—N2—C4	−22.3 (2)	O6—C5—C6—N3	159.8 (4)
N3—Co1—N2—C4	163.7 (2)	O5—C5—C6—N3	−21.6 (5)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3B···O4^i	0.90	2.15	2.956 (4)	148
N3—H3A···O2^ii	0.90	2.65	3.421 (4)	144
N3—H3A···O4^iii	0.90	2.44	3.064 (4)	126
N2—H2B···O5^iv	0.90	2.07	2.968 (4)	173
N2—H2A···O6^v	0.90	2.03	2.855 (4)	151
N1—H1B···O1^vi	0.90	2.03	2.925 (4)	171
N1—H1A···O4^iii	0.90	2.38	3.048 (4)	131
N1—H1A···O2^ii	0.90	2.37	3.089 (4)	137

Symmetry codes: (i) −x+1, y+1/2, −z+1/2; (ii) −x+1, −y+2, −z+1; (iii) −x, y+1/2, −z+1/2; (iv) x+1, y, z; (v) −x, −y+2, −z; (vi) x−1, y, z.