Crystal structure of tetra­aqua­bis­(1,3-dimethyl-2,6-dioxo-7H-purin-7-ido-κN⁷)cobalt(II)

The complex title mol­ecule lies across an inversion centre and exhibits a slightly distorted octa­hedral coordination environment for the Co^II atom.

Computing details

Data collection: COLLECT (Nonius, 2001).; cell refinement: DENZO/SCALEPACK (Otwinowski & Minor, 1997); data reduction: APEX2 (Bruker, 2006); program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: CAMERON (Watkin et al., 1996); software used to prepare material for publication: CRYSTALS (Betteridge et al., 2003).

Tetraaquabis(1,3-dimethyl-2,6-dioxo-7H-purin-7-ido-κN⁷)cobalt(II)

Crystal data

[Co(C7H7N4O2)2(H2O)4]	F(000) = 506
Mr = 489.31	Dx = 1.729 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 9823 reflections
a = 7.6304 (3) Å	θ = 3–25°
b = 13.1897 (6) Å	µ = 0.98 mm^−1
c = 9.6670 (4) Å	T = 175 K
β = 104.9744 (17)°	Block, pale pink
V = 939.87 (7) Å^3	0.20 × 0.20 × 0.15 mm
Z = 2

Data collection

Nonius KappaCCD diffractometer	1704 reflections with I > 2.0σ(I)
Graphite monochromator	Rint = 0.028
φ & ω scans	θmax = 25.4°, θmin = 2.7°
Absorption correction: multi-scan (DENZO/SCALEPACK; Otwinowski & Minor, 1997)	h = −9→9
Tmin = 0.81, Tmax = 0.86	k = −15→15
41453 measured reflections	l = −11→11
1736 independent reflections

Refinement

Refinement on F	Primary atom site location: other
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.021	H-atom parameters constrained
wR(F^2) = 0.023	Method = Quasi-Unit weights W = 1.0 or 1./4Fsq
S = 1.00	(Δ/σ)max = 0.0003458
1686 reflections	Δρmax = 0.29 e Å^−3
142 parameters	Δρmin = −0.22 e Å^−3
0 restraints

Special details

Experimental. The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1 K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107.

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

	x	y	z	Uiso*/Ueq
N1	0.05846 (17)	0.45527 (9)	0.72491 (13)	0.0126
N3	0.04606 (18)	0.33836 (10)	0.89795 (13)	0.0151
N5	0.24314 (17)	0.42364 (10)	1.10036 (13)	0.0143
N7	0.34987 (17)	0.58201 (10)	1.04872 (13)	0.0139
C2	−0.0068 (2)	0.36737 (12)	0.75802 (16)	0.0143
C4	0.1522 (2)	0.41609 (11)	0.95762 (15)	0.0124
C6	0.3386 (2)	0.50912 (12)	1.14880 (16)	0.0145
C8	0.2695 (2)	0.57724 (11)	0.89958 (16)	0.0136
C9	0.16404 (19)	0.48879 (11)	0.85772 (15)	0.0119
C10	0.2355 (2)	0.34042 (13)	1.19853 (17)	0.0218
C12	0.4475 (2)	0.67528 (12)	1.10615 (17)	0.0196
O11	0.41386 (15)	0.52183 (9)	1.27770 (11)	0.0188
O13	0.29724 (16)	0.64754 (8)	0.82313 (12)	0.0206
O14	0.26896 (14)	0.46163 (9)	0.50496 (11)	0.0197
O15	0.08751 (15)	0.64646 (8)	0.55927 (11)	0.0172
Co1	0.0000	0.5000	0.5000	0.0103
H21	−0.0864	0.3279	0.6895	0.0161*
H103	0.3447	0.3423	1.2769	0.0336*
H101	0.1296	0.3467	1.2352	0.0345*
H102	0.2316	0.2770	1.1486	0.0330*
H121	0.4345	0.7242	1.0325	0.0318*
H122	0.4018	0.7025	1.1814	0.0314*
H123	0.5741	0.6614	1.1459	0.0311*
H142	0.3487	0.4654	0.5786	0.0298*
H151	0.1601	0.6467	0.6392	0.0273*
H141	0.3056	0.4824	0.4383	0.0306*
H152	0.0280	0.6987	0.5575	0.0275*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0148 (6)	0.0118 (6)	0.0100 (6)	−0.0004 (5)	0.0012 (5)	−0.0006 (5)
N3	0.0188 (7)	0.0135 (6)	0.0124 (6)	−0.0009 (5)	0.0031 (5)	0.0011 (5)
N5	0.0164 (6)	0.0158 (6)	0.0094 (6)	0.0006 (5)	0.0010 (5)	0.0024 (5)
N7	0.0138 (6)	0.0148 (6)	0.0114 (6)	−0.0019 (5)	0.0003 (5)	−0.0019 (5)
C2	0.0163 (7)	0.0135 (7)	0.0122 (7)	−0.0016 (6)	0.0019 (6)	−0.0014 (6)
C4	0.0125 (7)	0.0136 (7)	0.0109 (7)	0.0021 (6)	0.0026 (6)	0.0001 (6)
C6	0.0112 (7)	0.0191 (8)	0.0129 (7)	0.0028 (6)	0.0026 (6)	−0.0008 (6)
C8	0.0127 (7)	0.0150 (7)	0.0122 (7)	0.0020 (6)	0.0015 (6)	−0.0008 (6)
C9	0.0124 (7)	0.0129 (7)	0.0097 (7)	0.0015 (6)	0.0014 (5)	0.0002 (6)
C10	0.0312 (9)	0.0187 (8)	0.0139 (8)	0.0009 (7)	0.0030 (7)	0.0065 (6)
C12	0.0216 (8)	0.0177 (8)	0.0171 (8)	−0.0042 (7)	0.0004 (6)	−0.0049 (6)
O11	0.0170 (5)	0.0280 (6)	0.0089 (5)	−0.0012 (5)	−0.0008 (4)	−0.0012 (5)
O13	0.0272 (6)	0.0171 (6)	0.0141 (5)	−0.0082 (5)	−0.0008 (5)	0.0032 (5)
O14	0.0146 (5)	0.0329 (7)	0.0105 (5)	0.0010 (5)	0.0012 (4)	0.0005 (5)
O15	0.0236 (6)	0.0119 (5)	0.0125 (5)	0.0007 (5)	−0.0021 (4)	−0.0016 (4)
Co1	0.01218 (14)	0.00993 (14)	0.00793 (14)	−0.00056 (11)	0.00085 (10)	−0.00020 (11)

Geometric parameters (Å, º)

N1—C2	1.333 (2)	C8—C9	1.416 (2)
N1—C9	1.3994 (18)	C8—O13	1.2375 (19)
N1—Co1	2.1847 (12)	C10—H103	0.971
N3—C2	1.363 (2)	C10—H101	0.966
N3—C4	1.341 (2)	C10—H102	0.962
N5—C4	1.3786 (19)	C12—H121	0.947
N5—C6	1.358 (2)	C12—H122	0.955
N5—C10	1.4620 (19)	C12—H123	0.961
N7—C6	1.382 (2)	O14—Co1	2.1022 (11)
N7—C8	1.4149 (19)	O14—H142	0.810
N7—C12	1.4706 (19)	O14—H141	0.813
C2—H21	0.933	O15—Co1	2.0756 (10)
C4—C9	1.380 (2)	O15—H151	0.826
C6—O11	1.2414 (18)	O15—H152	0.823
C2—N1—C9	102.52 (12)	H103—C10—H102	108.8
C2—N1—Co1	118.74 (10)	H101—C10—H102	109.7
C9—N1—Co1	138.49 (10)	N7—C12—H121	110.0
C2—N3—C4	101.73 (12)	N7—C12—H122	110.7
C4—N5—C6	119.43 (13)	H121—C12—H122	109.2
C4—N5—C10	120.08 (13)	N7—C12—H123	110.6
C6—N5—C10	120.48 (13)	H121—C12—H123	109.2
C6—N7—C8	126.39 (13)	H122—C12—H123	107.1
C6—N7—C12	115.76 (12)	Co1—O14—H142	120.9
C8—N7—C12	117.76 (13)	Co1—O14—H141	115.7
N3—C2—N1	116.71 (13)	H142—O14—H141	110.0
N3—C2—H21	121.3	Co1—O15—H151	110.6
N1—C2—H21	122.0	Co1—O15—H152	129.6
N5—C4—N3	125.28 (14)	H151—O15—H152	104.5
N5—C4—C9	122.90 (14)	N1—Co1—N1^i	180
N3—C4—C9	111.81 (13)	N1—Co1—O14^i	92.00 (4)
N7—C6—N5	117.44 (13)	N1^i—Co1—O14^i	88.00 (4)
N7—C6—O11	120.82 (14)	N1—Co1—O14	88.00 (4)
N5—C6—O11	121.74 (14)	N1^i—Co1—O14	92.00 (4)
N7—C8—C9	113.12 (13)	O14^i—Co1—O14	180
N7—C8—O13	118.63 (13)	N1—Co1—O15^i	89.53 (4)
C9—C8—O13	128.25 (14)	N1^i—Co1—O15^i	90.47 (4)
C8—C9—N1	132.26 (13)	O14^i—Co1—O15^i	88.58 (4)
C8—C9—C4	120.50 (13)	O14—Co1—O15^i	91.42 (4)
N1—C9—C4	107.23 (13)	N1—Co1—O15	90.47 (4)
N5—C10—H103	108.5	N1^i—Co1—O15	89.53 (4)
N5—C10—H101	110.6	O14^i—Co1—O15	91.42 (4)
H103—C10—H101	110.0	O14—Co1—O15	88.58 (4)
N5—C10—H102	109.2	O15^i—Co1—O15	180

Symmetry code: (i) −x, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O14—H142···O11^ii	0.81	1.99	2.773 (2)	164
O15—H151···O13	0.83	1.82	2.638 (2)	173
O14—H141···O11^iii	0.81	2.01	2.817 (2)	174
O15—H152···N3^iv	0.82	2.01	2.799 (2)	162

Symmetry codes: (ii) −x+1, −y+1, −z+2; (iii) x, y, z−1; (iv) −x, y+1/2, −z+3/2.