Bis(acetato-O)bis­[2-(dimethyl­amino)ethanol-κ²N,O]cobalt(II)

The title complex, [Co(C₂H₃O₂)₂(C₄H₁₁NO)₂], was obtained in 70% yield by adding a stoichiometric amount of dmaeH [2-(dimethyl­amino)ethanol] to Co(C₂H₃O₂)₂·4H₂O in toluene followed by slow evaporation of the solvent. Two acetate and two dmaeH ligands are coordinated to the Co^II center in a slightly distorted octa­hedral fashion.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.036
• wR factor = 0.093
• Data-to-parameter ratio = 32.1

checkCIF/PLATON results

No syntax errors found



Alert level A
REFLT03_ALERT_3_A  Reflection count > 15% excess reflns - sys abs data present?
           From the CIF: _diffrn_reflns_theta_max           28.28
           From the CIF: _diffrn_reflns_theta_full          28.28
           From the CIF: _reflns_number_total               6513
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         4234
           Completeness (_total/calc)            153.83%

Alert level B
PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ...       1.54

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.465     0.661
            Tmin(prime) and Tmax expected:      0.589     0.661
            RR(prime) =      0.790
            Please check that your absorption correction is appropriate.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT030_ALERT_1_C _diffrn_reflns_number .LE.  _reflns_number_total          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.77
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   O2      ..       5.34 su

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

   2 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
   4 ALERT type 3 Indicator that the structure quality may be low
   0 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, 2003); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Bruker, 2003); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Bis(acetato-O)bis[2-(dimethylamino)ethanol-κ²N,O]cobalt(II)

Crystal data

[Co(C2H3O2)2(C4H11NO)2]	Z = 2
Mr = 355.29	F(000) = 378
Triclinic, P1	Dx = 1.386 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.3661 (15) Å	Cell parameters from 5282 reflections
b = 8.5562 (16) Å	θ = 2.6–30.6°
c = 12.837 (2) Å	µ = 1.03 mm^−1
α = 95.555 (5)°	T = 100 K
β = 96.244 (4)°	Block, pink
γ = 109.664 (4)°	0.50 × 0.40 × 0.40 mm
V = 851.4 (3) Å^3

Data collection

Bruker SMART APEX CCD diffractometer	6513 independent reflections
Radiation source: fine-focus sealed tube	6105 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.000
ω scans	θmax = 28.3°, θmin = 1.6°
Absorption correction: multi-scan (TWINABS in SAINT-Plus; Bruker, 2003)	h = −11→10
Tmin = 0.465, Tmax = 0.661	k = −11→11
6513 measured reflections	l = 0→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)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.093	H atoms treated by a mixture of independent and constrained refinement
S = 1.15	w = 1/[σ^2(Fo^2) + (0.0304P)^2 + 0.7996P] where P = (Fo^2 + 2Fc^2)/3
6513 reflections	(Δ/σ)max = 0.002
203 parameters	Δρmax = 0.91 e Å^−3
2 restraints	Δρmin = −0.78 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
C1	0.2375 (2)	0.6546 (2)	0.07351 (16)	0.0244 (4)
H1A	0.2799	0.5896	0.0223	0.029*
H1B	0.1300	0.6629	0.0383	0.029*
C2	0.2016 (2)	0.5646 (2)	0.16944 (16)	0.0226 (4)
H2A	0.1480	0.6233	0.2171	0.027*
H2B	0.1201	0.4487	0.1463	0.027*
C3	0.3387 (3)	0.5294 (3)	0.33680 (16)	0.0252 (4)
H3A	0.2451	0.4226	0.3354	0.038*
H3B	0.3103	0.6205	0.3731	0.038*
H3C	0.4450	0.5248	0.3746	0.038*
C4	0.4097 (3)	0.4235 (2)	0.17490 (17)	0.0241 (4)
H4A	0.5219	0.4287	0.2098	0.036*
H4B	0.4155	0.4366	0.1002	0.036*
H4C	0.3230	0.3150	0.1799	0.036*
C5	0.7775 (3)	0.8745 (2)	0.06057 (15)	0.0231 (4)
H5A	0.7061	0.9133	0.0100	0.028*
H5B	0.8629	0.8454	0.0227	0.028*
C6	0.8698 (2)	1.0142 (2)	0.15171 (16)	0.0213 (4)
H6A	0.9515	0.9803	0.1979	0.026*
H6B	0.9361	1.1163	0.1236	0.026*
C7	0.6661 (2)	1.1593 (2)	0.16162 (16)	0.0222 (4)
H7A	0.7536	1.2695	0.1617	0.033*
H7B	0.5751	1.1725	0.1998	0.033*
H7C	0.6169	1.1074	0.0885	0.033*
C8	0.8347 (3)	1.1413 (2)	0.31998 (16)	0.0247 (4)
H8A	0.8868	1.0711	0.3568	0.037*
H8B	0.7520	1.1662	0.3611	0.037*
H8C	0.9244	1.2462	0.3122	0.037*
C9	0.3387 (2)	0.9883 (2)	0.32430 (15)	0.0190 (3)
C10	0.3050 (3)	1.0762 (3)	0.42271 (17)	0.0339 (5)
H10A	0.3591	1.1977	0.4255	0.051*
H10B	0.3531	1.0407	0.4854	0.051*
H10C	0.1809	1.0471	0.4211	0.051*
C11	0.8253 (2)	0.6744 (2)	0.31814 (15)	0.0197 (4)
C12	0.9182 (3)	0.6390 (3)	0.41599 (18)	0.0356 (5)
H12A	0.9086	0.5210	0.4070	0.053*
H12B	0.8665	0.6625	0.4779	0.053*
H12C	1.0395	0.7106	0.4264	0.053*
Co1	0.55524 (3)	0.80775 (3)	0.226839 (17)	0.01310 (7)
N1	0.36252 (18)	0.55977 (18)	0.22741 (12)	0.0173 (3)
N2	0.74551 (18)	1.05127 (18)	0.21428 (12)	0.0164 (3)
O1	0.36309 (16)	0.81913 (16)	0.10478 (10)	0.0182 (3)
H1	0.318 (3)	0.875 (3)	0.1394 (18)	0.027*
O2	0.67048 (16)	0.72863 (16)	0.09895 (10)	0.0186 (3)
H2	0.734 (3)	0.692 (3)	0.1324 (19)	0.028*
O3	0.45067 (16)	0.91917 (16)	0.33629 (10)	0.0186 (3)
O4	0.25668 (17)	0.99089 (17)	0.23643 (11)	0.0234 (3)
O5	0.72595 (16)	0.75518 (16)	0.33359 (10)	0.0191 (3)
O6	0.85132 (17)	0.62150 (17)	0.22924 (11)	0.0233 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0215 (9)	0.0230 (9)	0.0243 (10)	0.0052 (7)	−0.0049 (7)	0.0021 (7)
C2	0.0154 (8)	0.0214 (9)	0.0296 (10)	0.0048 (7)	0.0018 (7)	0.0062 (7)
C3	0.0267 (9)	0.0265 (10)	0.0234 (10)	0.0079 (8)	0.0068 (8)	0.0099 (8)
C4	0.0229 (9)	0.0174 (9)	0.0321 (11)	0.0075 (7)	0.0046 (8)	0.0007 (7)
C5	0.0266 (9)	0.0233 (9)	0.0212 (9)	0.0084 (7)	0.0112 (7)	0.0038 (7)
C6	0.0160 (8)	0.0220 (9)	0.0261 (10)	0.0054 (7)	0.0072 (7)	0.0039 (7)
C7	0.0225 (9)	0.0197 (9)	0.0269 (10)	0.0093 (7)	0.0049 (7)	0.0075 (7)
C8	0.0248 (9)	0.0217 (9)	0.0208 (9)	0.0023 (7)	−0.0012 (7)	−0.0025 (7)
C9	0.0183 (8)	0.0192 (8)	0.0220 (9)	0.0083 (7)	0.0056 (7)	0.0053 (7)
C10	0.0456 (13)	0.0463 (13)	0.0260 (11)	0.0350 (11)	0.0113 (9)	0.0058 (9)
C11	0.0165 (8)	0.0191 (8)	0.0243 (9)	0.0077 (7)	0.0004 (7)	0.0036 (7)
C12	0.0407 (12)	0.0491 (14)	0.0273 (11)	0.0325 (11)	−0.0045 (9)	0.0031 (10)
Co1	0.01267 (11)	0.01548 (11)	0.01254 (11)	0.00677 (8)	0.00186 (8)	0.00189 (8)
N1	0.0158 (7)	0.0183 (7)	0.0193 (7)	0.0074 (5)	0.0032 (6)	0.0037 (6)
N2	0.0154 (6)	0.0174 (7)	0.0165 (7)	0.0064 (5)	0.0020 (5)	0.0008 (5)
O1	0.0177 (6)	0.0201 (6)	0.0168 (6)	0.0074 (5)	0.0001 (5)	0.0024 (5)
O2	0.0193 (6)	0.0199 (6)	0.0181 (6)	0.0080 (5)	0.0053 (5)	0.0023 (5)
O3	0.0199 (6)	0.0230 (6)	0.0172 (6)	0.0131 (5)	0.0034 (5)	0.0022 (5)
O4	0.0217 (6)	0.0276 (7)	0.0245 (7)	0.0142 (5)	0.0006 (5)	0.0036 (5)
O5	0.0189 (6)	0.0239 (7)	0.0183 (6)	0.0127 (5)	0.0018 (5)	0.0028 (5)
O6	0.0222 (7)	0.0270 (7)	0.0257 (7)	0.0149 (5)	0.0049 (5)	0.0022 (5)

Geometric parameters (Å, º)

C1—O1	1.432 (2)	C7—H7C	0.9800
C1—C2	1.519 (3)	C8—N2	1.477 (2)
C1—H1A	0.9900	C8—H8A	0.9800
C1—H1B	0.9900	C8—H8B	0.9800
C2—N1	1.481 (2)	C8—H8C	0.9800
C2—H2A	0.9900	C9—O4	1.261 (2)
C2—H2B	0.9900	C9—O3	1.269 (2)
C3—N1	1.475 (2)	C9—C10	1.509 (3)
C3—H3A	0.9800	C10—H10A	0.9800
C3—H3B	0.9800	C10—H10B	0.9800
C3—H3C	0.9800	C10—H10C	0.9800
C4—N1	1.478 (2)	C11—O6	1.255 (2)
C4—H4A	0.9800	C11—O5	1.266 (2)
C4—H4B	0.9800	C11—C12	1.515 (3)
C4—H4C	0.9800	C12—H12A	0.9800
C5—O2	1.437 (2)	C12—H12B	0.9800
C5—C6	1.518 (3)	C12—H12C	0.9800
C5—H5A	0.9900	Co1—O3	2.0537 (13)
C5—H5B	0.9900	Co1—O5	2.0605 (13)
C6—N2	1.477 (2)	Co1—O1	2.1531 (13)
C6—H6A	0.9900	Co1—O2	2.1566 (13)
C6—H6B	0.9900	Co1—N2	2.1886 (15)
C7—N2	1.480 (2)	Co1—N1	2.1920 (15)
C7—H7A	0.9800	O1—H1	0.822 (16)
C7—H7B	0.9800	O2—H2	0.808 (16)
O1—C1—C2	110.34 (16)	C9—C10—H10A	109.5
O1—C1—H1A	109.6	C9—C10—H10B	109.5
C2—C1—H1A	109.6	H10A—C10—H10B	109.5
O1—C1—H1B	109.6	C9—C10—H10C	109.5
C2—C1—H1B	109.6	H10A—C10—H10C	109.5
H1A—C1—H1B	108.1	H10B—C10—H10C	109.5
N1—C2—C1	110.63 (15)	O6—C11—O5	125.40 (16)
N1—C2—H2A	109.5	O6—C11—C12	118.18 (17)
C1—C2—H2A	109.5	O5—C11—C12	116.42 (18)
N1—C2—H2B	109.5	C11—C12—H12A	109.5
C1—C2—H2B	109.5	C11—C12—H12B	109.5
H2A—C2—H2B	108.1	H12A—C12—H12B	109.5
N1—C3—H3A	109.5	C11—C12—H12C	109.5
N1—C3—H3B	109.5	H12A—C12—H12C	109.5
H3A—C3—H3B	109.5	H12B—C12—H12C	109.5
N1—C3—H3C	109.5	O3—Co1—O5	96.74 (5)
H3A—C3—H3C	109.5	O3—Co1—O1	89.09 (5)
H3B—C3—H3C	109.5	O5—Co1—O1	170.45 (5)
N1—C4—H4A	109.5	O3—Co1—O2	170.16 (5)
N1—C4—H4B	109.5	O5—Co1—O2	89.58 (5)
H4A—C4—H4B	109.5	O1—Co1—O2	85.69 (5)
N1—C4—H4C	109.5	O3—Co1—N2	90.73 (6)
H4A—C4—H4C	109.5	O5—Co1—N2	91.79 (5)
H4B—C4—H4C	109.5	O1—Co1—N2	95.70 (5)
O2—C5—C6	110.54 (15)	O2—Co1—N2	81.51 (5)
O2—C5—H5A	109.5	O3—Co1—N1	92.22 (6)
C6—C5—H5A	109.5	O5—Co1—N1	90.53 (5)
O2—C5—H5B	109.5	O1—Co1—N1	81.67 (5)
C6—C5—H5B	109.5	O2—Co1—N1	95.27 (5)
H5A—C5—H5B	108.1	N2—Co1—N1	176.01 (5)
N2—C6—C5	110.55 (15)	C3—N1—C4	108.70 (15)
N2—C6—H6A	109.5	C3—N1—C2	109.73 (14)
C5—C6—H6A	109.5	C4—N1—C2	110.30 (15)
N2—C6—H6B	109.5	C3—N1—Co1	110.55 (12)
C5—C6—H6B	109.5	C4—N1—Co1	112.22 (11)
H6A—C6—H6B	108.1	C2—N1—Co1	105.30 (10)
N2—C7—H7A	109.5	C8—N2—C6	109.69 (15)
N2—C7—H7B	109.5	C8—N2—C7	108.10 (15)
H7A—C7—H7B	109.5	C6—N2—C7	110.53 (14)
N2—C7—H7C	109.5	C8—N2—Co1	110.92 (11)
H7A—C7—H7C	109.5	C6—N2—Co1	105.78 (11)
H7B—C7—H7C	109.5	C7—N2—Co1	111.82 (11)
N2—C8—H8A	109.5	C1—O1—Co1	108.82 (10)
N2—C8—H8B	109.5	C1—O1—H1	107.3 (17)
H8A—C8—H8B	109.5	Co1—O1—H1	99.8 (18)
N2—C8—H8C	109.5	C5—O2—Co1	108.90 (11)
H8A—C8—H8C	109.5	C5—O2—H2	106.6 (18)
H8B—C8—H8C	109.5	Co1—O2—H2	99.0 (18)
O4—C9—O3	124.72 (18)	C9—O3—Co1	130.84 (12)
O4—C9—C10	118.24 (17)	C11—O5—Co1	129.90 (12)
O3—C9—C10	117.03 (17)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O4	0.82 (2)	1.75 (2)	2.556 (2)	167 (3)
O2—H2···O6	0.81 (2)	1.78 (2)	2.5703 (19)	167 (3)