(Carbonato-O,O′)­bis(1,2-ethanedi­amine-N,N′)­cobalt(III) nitrate monohydrate

The title compound, [Co(CO₃)(C₂H₈)₂](NO₃)·H₂O, crystallizes with two formula units in the asymmetric unit. Co^III is octahedrally coordinated to four N atoms of the ethanedi­amine moieties and to two O atoms of the carbonato group; Co—N distances range from 1.939 (1) to 1.960 (1) Å and Co—O from 1.918 (1) to 1.931 (1) Å, with mean distances of 1.952 and 1.927 Å, respectively. The bites range from 85.78 (6) to 86.39 (6)° for ethanedi­amine and are 68.62 (5) and 68.47 (5)° for the carbonate group. The two cations are not identical; in one cation one ethanedi­amine has the λ configuration, while the other has the δ configuration, in the second cation both ethanedi­amine moieties have the same configuration.

Key indicators

• Single-crystal X-ray study
• T = 120 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.026
• wR factor = 0.032
• Data-to-parameter ratio = 17.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


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Computing details

Data collection: SMART (Siemens, 1995); cell refinement: SAINT (Siemens, 1995); data reduction: SAINT; program(s) used to solve structure: SIR97 (Altomare et al., 1997) and KRYSTAL (Hazell, 1995); program(s) used to refine structure: modified ORFLS (Busing et al., 1962) and KRYSTAL; molecular graphics: ORTEPIII (Burnett & Johnson, 1996) and KRYSTAL; software used to prepare material for publication: KRYSTAL.

(Carbonato-O,O')bis(1,2-ethanediamine-N,N')cobalt(III) nitrate monohydrate

Crystal data

[Co(CO3)(C2H8N2)2](NO3)·H2O	F(000) = 1328.0
Mr = 319.18	Dx = 1.760 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 5828 reflections
a = 9.407 (2) Å	θ = 1.8–29.8°
b = 23.121 (4) Å	µ = 1.46 mm^−1
c = 11.604 (2) Å	T = 120 K
β = 107.315 (3)°	Prism, bright_red
V = 2409.5 (8) Å^3	0.40 × 0.40 × 0.20 mm
Z = 8

Data collection

Siemens SMART CCD diffractometer	6929 independent reflections
Radiation source: x-ray tube	5774 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.045
ω rotation scans with narrow frames	θmax = 29.8°, θmin = 1.8°
Absorption correction: integration (XPREP; Siemens, 1995)	h = −12→12
Tmin = 0.602, Tmax = 0.752	k = −32→32
29332 measured reflections	l = −16→15

Refinement

Refinement on F	0 restraints
Least-squares matrix: full	0 constraints
R[F^2 > 2σ(F^2)] = 0.026	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.032	w = 1/{[σcs(F^2) + 0.25 + 1.03F^2]^1/2-|F|}^2
S = 0.96	(Δ/σ)max = 0.001
5774 reflections	Δρmax = 0.66 (7) e Å^−3
325 parameters	Δρmin = −0.76 (7) e Å^−3

Special details

Refinement. Sfls: F calc weight full matrix hydrogen atoms on waters fixed at positions from difference map, those on ligand in calculated positions. The extinction parameter was kept a zero as refinement yielded a value of 20 (9) i.e <σ.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.21545 (2)	0.091637 (9)	0.34758 (2)	0.0111 (1)
Co2	0.60378 (2)	0.158031 (9)	0.73772 (2)	0.0109 (1)
O1	0.2477 (1)	0.00982 (5)	0.3330 (1)	0.0141 (6)
O2	0.2850 (1)	0.05515 (5)	0.5038 (1)	0.0134 (6)
O3	0.3338 (1)	−0.04091 (5)	0.5065 (1)	0.0182 (6)
O4	0.4447 (1)	0.19034 (5)	0.6078 (1)	0.0151 (6)
O5	0.6210 (1)	0.24047 (5)	0.7292 (1)	0.0148 (6)
O6	0.4411 (1)	0.28841 (5)	0.5891 (1)	0.0186 (6)
O7	−0.1660 (2)	0.06341 (6)	0.0832 (1)	0.0284 (8)
O8	−0.1492 (2)	−0.02917 (6)	0.1173 (1)	0.0331 (9)
O9	−0.1915 (2)	0.00352 (6)	−0.0649 (1)	0.0294 (8)
O10	0.7762 (2)	0.24935 (7)	0.4723 (1)	0.0335 (9)
O11	0.5579 (2)	0.22005 (7)	0.3666 (2)	0.0428 (11)
O12	0.6987 (2)	0.26640 (6)	0.2804 (1)	0.0264 (8)
O13	0.6485 (2)	0.18704 (7)	0.0886 (1)	0.0279 (8)
O14	−0.0651 (2)	−0.04316 (7)	0.3761 (1)	0.0340 (9)
N1	0.1573 (2)	0.11235 (6)	0.1767 (1)	0.0157 (7)
N2	0.4194 (2)	0.10626 (6)	0.3459 (1)	0.0163 (7)
N3	0.1920 (2)	0.16890 (6)	0.4043 (1)	0.0143 (7)
N4	0.0075 (2)	0.07932 (6)	0.3424 (1)	0.0156 (7)
N5	0.5468 (2)	0.07648 (6)	0.7226 (1)	0.0136 (7)
N6	0.4769 (2)	0.16486 (6)	0.8434 (1)	0.0158 (7)
N7	0.7837 (2)	0.14470 (6)	0.8706 (1)	0.0151 (7)
N8	0.7297 (2)	0.15033 (6)	0.6317 (1)	0.0148 (7)
C5	0.2915 (2)	0.00460 (7)	0.4510 (1)	0.0133 (8)
C10	0.4984 (2)	0.24260 (7)	0.6378 (1)	0.0145 (8)
N9	−0.1687 (2)	0.01233 (6)	0.0457 (1)	0.0183 (8)
N10	0.6783 (2)	0.24510 (6)	0.3739 (1)	0.0201 (8)
C1	0.2870 (2)	0.13786 (8)	0.1465 (2)	0.0198 (9)
C2	0.4223 (2)	0.10469 (8)	0.2184 (2)	0.0203 (9)
C3	0.0663 (2)	0.16799 (7)	0.4570 (2)	0.0195 (9)
C4	−0.0584 (2)	0.13401 (8)	0.3712 (2)	0.0199 (9)
C6	0.4719 (2)	0.06145 (7)	0.8151 (2)	0.0193 (9)
C7	0.3789 (2)	0.11331 (8)	0.8253 (2)	0.0202 (9)
C8	0.9069 (2)	0.12641 (8)	0.8219 (2)	0.0207 (9)
C9	0.8867 (2)	0.15895 (8)	0.7056 (2)	0.0210 (9)
HO13a	0.6323	0.21247	0.1427	0.0400*
HO13b	0.7446	0.19530	0.0935	0.0400*
HO14a	−0.1008	−0.03625	0.2966	0.0400*
HO14b	−0.1548	−0.04272	0.3891	0.0400*
HN1a	0.0786	0.13979	0.1604	0.0189*
HN1b	0.1247	0.07871	0.1292	0.0189*
HN2a	0.4838	0.07733	0.3914	0.0195*
HN2b	0.4510	0.14318	0.3798	0.0195*
HN3a	0.1712	0.19535	0.3387	0.0172*
HN3b	0.2808	0.18027	0.4640	0.0172*
HN4a	0.0033	0.05057	0.3998	0.0187*
HN4b	−0.0477	0.06677	0.2639	0.0187*
HN5a	0.6333	0.05325	0.7344	0.0164*
HN5b	0.4805	0.06958	0.6443	0.0164*
HN6a	0.4179	0.19887	0.8238	0.0190*
HN6b	0.5369	0.16672	0.9252	0.0190*
HN7a	0.7658	0.11517	0.9215	0.0181*
HN7b	0.8112	0.17936	0.9157	0.0181*
HN8a	0.7029	0.17872	0.5698	0.0178*
HN8b	0.7179	0.11289	0.5965	0.0178*
H1a	0.2970	0.17762	0.1680	0.0237*
H1b	0.2746	0.13399	0.0625	0.0237*
H2a	0.4178	0.06589	0.1907	0.0243*
H2b	0.5105	0.12251	0.2116	0.0243*
H3a	0.0343	0.20632	0.4651	0.0234*
H3b	0.0963	0.14981	0.5339	0.0234*
H4a	−0.1333	0.12559	0.4085	0.0240*
H4b	−0.1005	0.15562	0.2995	0.0240*
H6a	0.5438	0.05379	0.8904	0.0232*
H6b	0.4102	0.02845	0.7902	0.0232*
H7a	0.2984	0.11752	0.7534	0.0243*
H7b	0.3411	0.10872	0.8921	0.0243*
H8a	0.9016	0.08594	0.8071	0.0249*
H8b	1.0005	0.13567	0.8779	0.0249*
H9a	0.9062	0.19892	0.7217	0.0252*
H9b	0.9523	0.14415	0.6644	0.0252*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0126 (1)	0.0088 (1)	0.0111 (1)	0.0005 (1)	0.0025 (1)	0.0001 (1)
Co2	0.0125 (1)	0.0090 (1)	0.0109 (1)	0.0008 (1)	0.0029 (1)	−0.0010 (1)
O1	0.0182 (6)	0.0107 (5)	0.0136 (5)	0.0013 (4)	0.0049 (4)	−0.0012 (4)
O2	0.0168 (5)	0.0096 (5)	0.0132 (5)	0.0010 (4)	0.0036 (4)	−0.0002 (4)
O3	0.0222 (6)	0.0108 (5)	0.0199 (6)	0.0032 (4)	0.0038 (5)	0.0025 (4)
O4	0.0164 (5)	0.0109 (5)	0.0148 (5)	−0.0012 (4)	0.0000 (4)	−0.0006 (4)
O5	0.0163 (6)	0.0098 (5)	0.0162 (6)	0.0003 (4)	0.0017 (4)	−0.0018 (4)
O6	0.0201 (6)	0.0125 (5)	0.0210 (6)	0.0029 (5)	0.0027 (5)	0.0031 (4)
O7	0.0436 (9)	0.0172 (6)	0.0206 (7)	−0.0013 (6)	0.0035 (6)	−0.0049 (5)
O8	0.0375 (8)	0.0268 (7)	0.0389 (9)	0.0076 (6)	0.0174 (7)	0.0175 (6)
O9	0.0392 (8)	0.0249 (7)	0.0200 (7)	0.0018 (6)	0.0027 (6)	−0.0064 (5)
O10	0.0430 (9)	0.0328 (8)	0.0208 (7)	0.0048 (7)	0.0036 (6)	0.0017 (6)
O11	0.0410 (9)	0.0319 (8)	0.0608 (11)	−0.0179 (7)	0.0234 (8)	0.0057 (8)
O12	0.0316 (7)	0.0289 (7)	0.0201 (7)	−0.0074 (6)	0.0098 (6)	0.0031 (5)
O13	0.0239 (7)	0.0365 (8)	0.0232 (7)	−0.0048 (6)	0.0068 (6)	−0.0082 (6)
O14	0.0358 (8)	0.0348 (8)	0.0348 (8)	−0.0022 (7)	0.0156 (7)	0.0017 (7)
N1	0.0179 (7)	0.0144 (6)	0.0138 (7)	0.0021 (5)	0.0032 (5)	0.0003 (5)
N2	0.0155 (6)	0.0138 (6)	0.0186 (7)	−0.0003 (5)	0.0037 (5)	0.0023 (5)
N3	0.0179 (7)	0.0101 (6)	0.0133 (6)	0.0010 (5)	0.0021 (5)	−0.0001 (5)
N4	0.0154 (6)	0.0147 (6)	0.0160 (7)	−0.0001 (5)	0.0038 (5)	−0.0020 (5)
N5	0.0155 (6)	0.0111 (6)	0.0147 (6)	0.0000 (5)	0.0052 (5)	−0.0003 (5)
N6	0.0167 (7)	0.0149 (7)	0.0161 (7)	0.0014 (5)	0.0053 (5)	−0.0024 (5)
N7	0.0155 (6)	0.0135 (6)	0.0149 (7)	0.0008 (5)	0.0026 (5)	−0.0006 (5)
N8	0.0182 (7)	0.0119 (6)	0.0153 (7)	−0.0007 (5)	0.0066 (5)	−0.0004 (5)
C5	0.0126 (7)	0.0117 (7)	0.0160 (7)	−0.0006 (5)	0.0048 (6)	−0.0015 (6)
C10	0.0161 (7)	0.0125 (7)	0.0151 (7)	0.0001 (6)	0.0050 (6)	−0.0007 (6)
N9	0.0152 (7)	0.0164 (7)	0.0216 (7)	−0.0007 (5)	0.0026 (6)	0.0016 (5)
N10	0.0263 (8)	0.0129 (6)	0.0240 (8)	−0.0005 (6)	0.0117 (6)	−0.0004 (5)
C1	0.0254 (9)	0.0192 (8)	0.0170 (8)	0.0011 (7)	0.0099 (7)	0.0037 (6)
C2	0.0210 (8)	0.0205 (8)	0.0222 (9)	0.0012 (7)	0.0108 (7)	0.0024 (7)
C3	0.0254 (9)	0.0155 (8)	0.0195 (8)	0.0032 (6)	0.0098 (7)	−0.0021 (6)
C4	0.0182 (8)	0.0188 (8)	0.0238 (9)	0.0045 (6)	0.0079 (7)	0.0005 (7)
C6	0.0228 (8)	0.0161 (8)	0.0221 (9)	−0.0003 (6)	0.0116 (7)	0.0020 (6)
C7	0.0203 (8)	0.0190 (8)	0.0247 (9)	−0.0012 (6)	0.0119 (7)	−0.0030 (7)
C8	0.0157 (8)	0.0219 (8)	0.0235 (9)	0.0043 (6)	0.0043 (7)	−0.0004 (7)
C9	0.0175 (8)	0.0228 (8)	0.0245 (9)	−0.0019 (7)	0.0091 (7)	−0.0014 (7)

Geometric parameters (Å, º)

Co1—O1	1.931 (1)	O13—HO13a	0.906
Co1—O2	1.928 (1)	O13—HO13b	0.909
Co1—N1	1.953 (1)	O14—HO14a	0.897
Co1—N2	1.954 (2)	O14—HO14b	0.900
Co1—N3	1.939 (1)	N1—HN1b	0.950
Co1—N4	1.960 (1)	N1—HN1a	0.950
Co2—O4	1.931 (1)	N2—HN2a	0.950
Co2—O5	1.918 (1)	N2—HN2b	0.950
Co2—N5	1.954 (1)	N3—HN3a	0.950
Co2—N6	1.956 (1)	N3—HN3b	0.950
Co2—N7	1.945 (1)	N4—HN4a	0.950
Co2—N8	1.953 (1)	N4—HN4b	0.950
O1—C5	1.312 (2)	N5—HN5a	0.950
O2—C5	1.329 (2)	N5—HN5b	0.950
O3—C5	1.237 (2)	N6—HN6a	0.950
O4—C10	1.316 (2)	N6—HN6b	0.950
O5—C10	1.315 (2)	N7—HN7a	0.950
O6—C10	1.245 (2)	N7—HN7b	0.950
O7—N9	1.256 (2)	N8—HN8b	0.950
O8—N9	1.246 (2)	N8—HN8a	0.950
O9—N9	1.254 (2)	C1—H1b	0.950
O10—N10	1.239 (2)	C1—H1a	0.950
O11—N10	1.252 (2)	C2—H2a	0.950
O12—N10	1.258 (2)	C2—H2b	0.950
N1—C1	1.488 (2)	C3—H3a	0.950
N2—C2	1.488 (2)	C3—H3b	0.950
N3—C3	1.484 (2)	C4—H4a	0.950
N4—C4	1.489 (2)	C4—H4b	0.950
N5—C6	1.490 (2)	C6—H6a	0.950
N6—C7	1.483 (2)	C6—H6b	0.950
N7—C8	1.493 (2)	C7—H7a	0.950
N8—C9	1.484 (2)	C7—H7b	0.950
C1—C2	1.508 (3)	C8—H8a	0.950
C3—C4	1.513 (3)	C8—H8b	0.950
C6—C7	1.509 (2)	C9—H9a	0.950
C8—C9	1.507 (3)	C9—H9b	0.950
O1—Co1—O2	68.62 (5)	HN1a—N1—HN1b	109.5
O1—Co1—N1	98.94 (5)	C1—N1—HN1b	109.4
O1—Co1—N2	89.33 (5)	C1—N1—HN1a	109.4
O1—Co1—N3	165.67 (5)	HN2a—N2—HN2b	109.5
O1—Co1—N4	92.08 (5)	C2—N2—HN2a	109.8
O2—Co1—N1	167.32 (5)	C2—N2—HN2b	109.8
O2—Co1—N2	91.47 (5)	HN3a—N3—HN3b	109.5
O2—Co1—N3	97.20 (5)	C3—N3—HN3a	109.8
O2—Co1—N4	91.24 (5)	C3—N3—HN3b	109.8
N1—Co1—N2	85.78 (6)	HN4a—N4—HN4b	109.5
N1—Co1—N3	95.32 (6)	C4—N4—HN4a	109.3
N1—Co1—N4	91.67 (6)	C4—N4—HN4b	109.2
N2—Co1—N3	93.16 (6)	HN5a—N5—HN5b	109.5
N2—Co1—N4	177.25 (5)	C6—N5—HN5a	109.4
N3—Co1—N4	86.05 (6)	C6—N5—HN5b	109.4
O4—Co2—O5	68.47 (5)	HN6a—N6—HN6b	109.5
O4—Co2—N5	100.09 (5)	C7—N6—HN6a	109.7
O4—Co2—N6	89.00 (6)	C7—N6—HN6b	109.7
O4—Co2—N7	165.85 (5)	HN7a—N7—HN7b	109.5
O4—Co2—N8	91.04 (6)	C8—N7—HN7a	109.4
O5—Co2—N5	168.40 (5)	C8—N7—HN7b	109.5
O5—Co2—N6	91.65 (5)	HN8a—N8—HN8b	109.5
O5—Co2—N7	97.56 (5)	C9—N8—HN8b	109.8
O5—Co2—N8	88.95 (5)	C9—N8—HN8a	109.8
N5—Co2—N6	86.09 (6)	H1a—C1—H1b	109.5
N5—Co2—N7	93.95 (6)	N1—C1—H1b	110.2
N5—Co2—N8	93.27 (6)	C2—C1—H1b	110.2
N6—Co2—N7	93.73 (6)	N1—C1—H1a	110.2
N6—Co2—N8	179.4 (1)	C2—C1—H1a	110.2
N7—Co2—N8	86.39 (6)	H2a—C2—H2b	109.5
Co1—O1—C5	90.44 (9)	N2—C2—H2a	110.3
Co1—O2—C5	90.05 (9)	C1—C2—H2a	110.3
Co2—O4—C10	90.08 (9)	N2—C2—H2b	110.3
Co2—O5—C10	90.66 (9)	C1—C2—H2b	110.3
Co1—N1—C1	109.6 (1)	H3a—C3—H3b	109.5
Co1—N2—C2	108.4 (1)	N3—C3—H3a	110.1
Co1—N3—C3	108.2 (1)	C4—C3—H3a	110.1
Co1—N4—C4	110.4 (1)	N3—C3—H3b	110.1
Co2—N5—C6	109.7 (1)	C4—C3—H3b	110.1
Co2—N6—C7	108.4 (1)	H4a—C4—H4b	109.5
Co2—N7—C8	109.6 (1)	N4—C4—H4a	110.1
Co2—N8—C9	108.1 (1)	C3—C4—H4a	110.0
O1—C5—O3	125.1 (1)	N4—C4—H4b	110.1
O2—C5—O3	124.0 (2)	C3—C4—H4b	110.0
O1—C5—O2	110.9 (1)	H6a—C6—H6b	109.5
O5—C10—O6	123.7 (1)	N5—C6—H6a	110.3
O4—C10—O6	125.5 (2)	C7—C6—H6a	110.3
O4—C10—O5	110.8 (1)	N5—C6—H6b	110.3
O8—N9—O9	120.2 (2)	C7—C6—H6b	110.3
O7—N9—O8	120.6 (2)	H7a—C7—H7b	109.5
O7—N9—O9	119.1 (1)	N6—C7—H7a	110.0
O10—N10—O11	120.6 (2)	C6—C7—H7a	110.0
O10—N10—O12	120.1 (2)	N6—C7—H7b	110.0
O11—N10—O12	119.3 (2)	C6—C7—H7b	110.0
N1—C1—C2	106.5 (1)	H8a—C8—H8b	109.5
N2—C2—C1	106.0 (1)	N7—C8—H8a	110.1
N3—C3—C4	107.1 (1)	C9—C8—H8a	110.1
N4—C4—C3	107.2 (1)	N7—C8—H8b	110.1
N5—C6—C7	106.3 (1)	C9—C8—H8b	110.1
N6—C7—C6	107.4 (1)	H9a—C9—H9b	109.5
N7—C8—C9	107.0 (1)	N8—C9—H9a	110.2
N8—C9—C8	106.8 (1)	C8—C9—H9a	110.1
HO13a—O13—HO13b	101.0	N8—C9—H9b	110.1
HO14a—O14—HO14b	95.1	C8—C9—H9b	110.1
Co1—N1—C1—C2	37.4 (2)	Co2—N5—C6—C7	37.4 (2)
N1—C1—C2—N2	−52.4 (2)	N5—C6—C7—N6	−51.0 (2)
C1—C2—N2—Co1	43.4 (1)	C6—C7—N6—Co2	40.9 (2)
C2—N2—Co1—N1	−18.5 (1)	C7—N6—Co2—N5	−16.2 (1)
N2—Co1—N1—C1	−10.9 (1)	N6—Co2—N5—C6	−12.3 (1)
Co1—N3—C3—C4	−44.4 (1)	Co2—N7—C8—C9	35.4 (2)
N3—C3—C4—N4	48.7 (2)	N7—C8—C9—N8	−50.8 (2)
C3—C4—N4—Co1	−30.7 (2)	C8—C9—N8—Co2	42.6 (2)
C4—N4—Co1—N3	5.2 (1)	C9—N8—Co2—N7	−18.7 (1)
N4—Co1—N3—C3	22.1 (1)	N8—Co2—N7—C8	−9.6 (1)