Synthesis, crystal structure and magnetic properties of di­aqua­bis­(2,6-di­amino-7H-purin-1-ium-κN9)bis­(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate

Atria, A.M.; Parada, J.; Moreno, Y.; Suárez, S.; Baggio, R.; Peña, O.

doi:10.1107/S2053229617016916

Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN⁹)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate

A. M. Atria, J. Parada, Y. Moreno, S. Suárez, R. Baggio and O. Peña

The title mononuclear Co^II complex, [Co(C₅H₇N₆)₂(C₁₄H₈O₅)₂(H₂O)₂]·2H₂O, has been synthesized and its crystal structure determined by X-ray diffraction. The complex crystallizes in the triclinic space group P $\overline{1}$ , with one formula unit per cell (Z = 1 and Z′ = $1 \over 2$ ). It consists of a mononuclear unit with the Co^II ion on an inversion centre coordinated by two 2,6-diamino-7H-purin-1-ium cations, two 4,4′-oxydibenzoate anions (in a nonbridging κO-monodentate coordination mode, which is less common for the anion in its Co^II complexes) and two water molecules, defining an octahedral environment around the metal atom. There is a rich assortment of nonbonding interactions, among which a strong N⁺—H

O⁻ bridge, with a short N

O distance of 2.5272 (18) Å, stands out, with the H atom ostensibly displaced away from its expected position at the donor side, towards the acceptor. The complex molecules assemble into a three-dimensional hydrogen-bonded network. A variable-temperature magnetic study between 2 and 300 K reveals an orbital contribution to the magnetic moment and a weak antiferromagnetic interaction between Co^II centres as the temperature decreases. The model leads to the following values: A (crystal field strength) = 1.81, λ (spin-orbit coupling) = −59.9 cm⁻¹, g (Landé factor) = 2.58 and zJ (exchange coupling) = −0.5 cm⁻¹.

Keywords: cobalt complex; magnetism; antiferromagnetic interaction; crystal structure; AIM; computational chemistry; temperature dependence.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229617016916/sk3675sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229617016916/sk3675Isup2.hkl Contains datablock I
	Microsoft Word (DOCX) file https://doi.org/10.1107/S2053229617016916/sk3675sup3.docx A docx document including some formulas (to be included in the text) and additional information on the AIM method.
	Portable Document Format (PDF) file https://doi.org/10.1107/S2053229617016916/sk3675sup3.pdf Supplementary material

CCDC reference: 1587307

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008.

Diaquabis(2,6-diamino-7H-purin-1-ium-κN⁹)bis(4,4'-oxydibenzoato-κO)cobalt(II) dihydrate top

Crystal data top

[Co(C₅H₇N₆)₂(C₁₄H₈O₅)₂(H₂O)₂]·2H₂O	Z = 1
M_r = 945.73	F(000) = 489
Triclinic, P1	D_x = 1.599 Mg m⁻³
a = 7.3560 (9) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.5890 (15) Å	Cell parameters from 4255 reflections
c = 12.0655 (15) Å	θ = 2.8–27.4°
α = 73.757 (2)°	µ = 0.53 mm⁻¹
β = 88.232 (2)°	T = 150 K
γ = 83.876 (2)°	Block, pink
V = 981.9 (2) Å³	0.37 × 0.28 × 0.17 mm

Data collection top

Bruker SMART CCD area detector diffractometer	3861 reflections with I > 2σ(I)
CCD rotation images, thin slices scans	R_int = 0.014
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	θ_max = 27.8°, θ_min = 1.8°
T_min = 0.85, T_max = 0.90	h = −9→9
8230 measured reflections	k = −14→14
4207 independent reflections	l = −15→15

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F² > 2σ(F²)] = 0.034	H atoms treated by a mixture of independent and constrained refinement
wR(F²) = 0.087	w = 1/[σ²(F_o²) + (0.0446P)² + 0.4856P] where P = (F_o² + 2F_c²)/3
S = 1.03	(Δ/σ)_max = 0.001
4207 reflections	Δρ_max = 0.37 e Å⁻³
326 parameters	Δρ_min = −0.23 e Å⁻³

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Co1	0.500000	0.500000	0.500000	0.01676 (9)
N11	0.47146 (18)	0.62667 (12)	0.33268 (11)	0.0207 (3)
N21	0.44483 (19)	0.81452 (12)	0.21500 (12)	0.0220 (3)
H21	0.452 (3)	0.8907 (19)	0.1941 (17)	0.026*
N31	0.33331 (19)	0.77944 (12)	0.04178 (12)	0.0232 (3)
N41	0.2233 (2)	0.70938 (15)	−0.10148 (14)	0.0326 (4)
H41A	0.216 (3)	0.783 (2)	−0.145 (2)	0.039*
H41B	0.186 (3)	0.650 (2)	−0.1236 (19)	0.039*
N51	0.30455 (19)	0.56951 (12)	0.06912 (12)	0.0219 (3)
H51	0.254 (4)	0.503 (3)	0.020 (3)	0.086 (10)*
N61	0.3814 (2)	0.41629 (13)	0.23437 (13)	0.0238 (3)
H61A	0.358 (3)	0.3686 (19)	0.1978 (18)	0.029*
H61B	0.442 (3)	0.3890 (18)	0.2970 (18)	0.029*
C11	0.4892 (2)	0.74191 (14)	0.32141 (14)	0.0226 (3)
H11	0.529165	0.770647	0.382028	0.027*
C21	0.3935 (2)	0.74306 (14)	0.15154 (14)	0.0198 (3)
C31	0.2889 (2)	0.68775 (15)	0.00598 (14)	0.0232 (3)
C41	0.3682 (2)	0.53356 (14)	0.17898 (14)	0.0200 (3)
C51	0.4125 (2)	0.62581 (14)	0.22460 (13)	0.0188 (3)
O12	0.37407 (15)	0.63681 (10)	0.57105 (9)	0.0204 (2)
O22	0.08856 (16)	0.58410 (10)	0.59471 (11)	0.0248 (3)
O32	0.2025 (2)	1.44220 (11)	0.94800 (11)	0.0336 (3)
O42	0.26406 (17)	1.27054 (11)	1.08592 (10)	0.0278 (3)
O52	−0.05963 (17)	1.10192 (11)	0.67491 (11)	0.0285 (3)
C12	0.2043 (2)	0.65636 (14)	0.59254 (13)	0.0186 (3)
C22	0.1403 (2)	0.77421 (14)	0.61705 (13)	0.0191 (3)
C32	0.2609 (2)	0.85769 (15)	0.62081 (14)	0.0232 (3)
H32	0.387501	0.840318	0.607484	0.028*
C42	0.1987 (2)	0.96598 (15)	0.64375 (15)	0.0257 (4)
H42	0.282249	1.021996	0.647249	0.031*
C52	0.0134 (2)	0.99162 (14)	0.66152 (14)	0.0224 (3)
C62	−0.1086 (2)	0.91020 (16)	0.65789 (16)	0.0268 (4)
H62	−0.235331	0.928434	0.670017	0.032*
C72	−0.0448 (2)	0.80172 (15)	0.63645 (15)	0.0254 (4)
H72	−0.128535	0.745188	0.634942	0.030*
C82	0.2096 (2)	1.32678 (14)	0.98709 (14)	0.0222 (3)
C92	0.1460 (2)	1.26402 (14)	0.90480 (14)	0.0202 (3)
C102	0.1499 (2)	1.13827 (14)	0.93475 (14)	0.0224 (3)
H102	0.195580	1.091393	1.008128	0.027*
C112	0.0878 (2)	1.08120 (14)	0.85872 (14)	0.0233 (3)
H112	0.091338	0.995647	0.879333	0.028*
C122	0.0204 (2)	1.15077 (15)	0.75180 (14)	0.0212 (3)
C132	0.0164 (2)	1.27536 (15)	0.71998 (14)	0.0227 (3)
H132	−0.029135	1.321958	0.646447	0.027*
C142	0.0795 (2)	1.33135 (14)	0.79673 (14)	0.0221 (3)
H142	0.077402	1.416850	0.775266	0.026*
O1W	0.25220 (16)	0.42894 (11)	0.49195 (11)	0.0237 (3)
H1WA	0.187 (3)	0.4249 (19)	0.440 (2)	0.036*
H1WB	0.187 (3)	0.470 (2)	0.5279 (19)	0.036*
O2W	0.48410 (19)	1.05787 (11)	1.14845 (12)	0.0288 (3)
H2WA	0.396 (3)	1.118 (2)	1.135 (2)	0.043*
H2WB	0.555 (3)	1.081 (2)	1.094 (2)	0.043*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.01808 (16)	0.01436 (15)	0.01814 (16)	−0.00070 (11)	−0.00183 (11)	−0.00519 (11)
N11	0.0229 (7)	0.0182 (6)	0.0218 (7)	−0.0023 (5)	−0.0016 (5)	−0.0068 (5)
N21	0.0264 (7)	0.0155 (6)	0.0242 (7)	−0.0029 (5)	0.0015 (6)	−0.0055 (6)
N31	0.0283 (7)	0.0188 (7)	0.0221 (7)	−0.0023 (5)	0.0012 (6)	−0.0051 (5)
N41	0.0499 (10)	0.0235 (8)	0.0226 (8)	−0.0026 (7)	−0.0074 (7)	−0.0033 (6)
N51	0.0252 (7)	0.0195 (6)	0.0222 (7)	−0.0024 (5)	−0.0003 (5)	−0.0078 (6)
N61	0.0330 (8)	0.0175 (7)	0.0219 (7)	−0.0022 (6)	−0.0075 (6)	−0.0064 (6)
C11	0.0250 (8)	0.0198 (8)	0.0242 (8)	−0.0021 (6)	−0.0013 (6)	−0.0081 (6)
C21	0.0192 (7)	0.0179 (7)	0.0223 (8)	−0.0011 (6)	0.0029 (6)	−0.0065 (6)
C31	0.0243 (8)	0.0228 (8)	0.0225 (8)	−0.0001 (6)	0.0015 (6)	−0.0071 (6)
C41	0.0181 (7)	0.0198 (7)	0.0225 (8)	−0.0017 (6)	0.0013 (6)	−0.0070 (6)
C51	0.0191 (7)	0.0181 (7)	0.0188 (7)	−0.0010 (6)	0.0008 (6)	−0.0051 (6)
O12	0.0208 (6)	0.0188 (5)	0.0227 (6)	0.0001 (4)	−0.0017 (4)	−0.0079 (4)
O22	0.0228 (6)	0.0210 (6)	0.0337 (7)	−0.0033 (5)	−0.0003 (5)	−0.0121 (5)
O32	0.0550 (9)	0.0198 (6)	0.0286 (7)	−0.0047 (6)	−0.0121 (6)	−0.0092 (5)
O42	0.0366 (7)	0.0231 (6)	0.0249 (6)	0.0007 (5)	−0.0068 (5)	−0.0096 (5)
O52	0.0327 (7)	0.0233 (6)	0.0346 (7)	0.0070 (5)	−0.0122 (5)	−0.0187 (5)
C12	0.0224 (8)	0.0171 (7)	0.0157 (7)	−0.0003 (6)	−0.0031 (6)	−0.0038 (6)
C22	0.0239 (8)	0.0170 (7)	0.0161 (7)	−0.0001 (6)	−0.0011 (6)	−0.0046 (6)
C32	0.0221 (8)	0.0219 (8)	0.0266 (8)	0.0000 (6)	−0.0011 (6)	−0.0092 (7)
C42	0.0273 (9)	0.0209 (8)	0.0319 (9)	−0.0039 (7)	−0.0042 (7)	−0.0110 (7)
C52	0.0291 (8)	0.0191 (7)	0.0201 (8)	0.0036 (6)	−0.0050 (6)	−0.0091 (6)
C62	0.0236 (8)	0.0268 (9)	0.0329 (9)	0.0007 (7)	0.0007 (7)	−0.0142 (7)
C72	0.0232 (8)	0.0240 (8)	0.0323 (9)	−0.0047 (7)	0.0012 (7)	−0.0123 (7)
C82	0.0228 (8)	0.0204 (8)	0.0247 (8)	−0.0005 (6)	0.0002 (6)	−0.0093 (7)
C92	0.0197 (8)	0.0201 (8)	0.0230 (8)	−0.0020 (6)	0.0020 (6)	−0.0097 (6)
C102	0.0253 (8)	0.0198 (8)	0.0223 (8)	−0.0002 (6)	−0.0016 (6)	−0.0068 (6)
C112	0.0255 (8)	0.0173 (7)	0.0274 (8)	0.0006 (6)	−0.0010 (7)	−0.0077 (6)
C122	0.0197 (8)	0.0234 (8)	0.0246 (8)	−0.0011 (6)	0.0002 (6)	−0.0139 (7)
C132	0.0255 (8)	0.0224 (8)	0.0202 (8)	−0.0004 (6)	−0.0013 (6)	−0.0065 (6)
C142	0.0249 (8)	0.0176 (7)	0.0239 (8)	−0.0020 (6)	0.0019 (6)	−0.0066 (6)
O1W	0.0209 (6)	0.0260 (6)	0.0280 (6)	−0.0026 (5)	−0.0023 (5)	−0.0133 (5)
O2W	0.0330 (7)	0.0189 (6)	0.0316 (7)	−0.0024 (5)	−0.0017 (5)	−0.0024 (5)

Geometric parameters (Å, º) top

Co1—O1Wⁱ	2.0943 (12)	O52—C52	1.3828 (19)
Co1—O1W	2.0943 (12)	O52—C122	1.3878 (19)
Co1—O12ⁱ	2.1224 (11)	C12—C22	1.502 (2)
Co1—O12	2.1224 (11)	C22—C32	1.391 (2)
Co1—N11ⁱ	2.1394 (13)	C22—C72	1.392 (2)
Co1—N11	2.1394 (13)	C32—C42	1.387 (2)
N11—C11	1.324 (2)	C32—H32	0.9500
N11—C51	1.390 (2)	C42—C52	1.387 (2)
N21—C11	1.351 (2)	C42—H42	0.9500
N21—C21	1.361 (2)	C52—C62	1.379 (2)
N21—H21	0.85 (2)	C62—C72	1.384 (2)
N31—C31	1.327 (2)	C62—H62	0.9500
N31—C21	1.346 (2)	C72—H72	0.9500
N41—C31	1.345 (2)	C82—C92	1.496 (2)
N41—H41A	0.86 (2)	C92—C142	1.392 (2)
N41—H41B	0.88 (2)	C92—C102	1.397 (2)
N51—C41	1.355 (2)	C102—C112	1.384 (2)
N51—C31	1.363 (2)	C102—H102	0.9500
N51—H51	1.19 (3)	C112—C122	1.390 (2)
N61—C41	1.331 (2)	C112—H112	0.9500
N61—H61A	0.83 (2)	C122—C132	1.384 (2)
N61—H61B	0.85 (2)	C132—C142	1.386 (2)
C11—H11	0.9500	C132—H132	0.9500
C21—C51	1.393 (2)	C142—H142	0.9500
C41—C51	1.402 (2)	O1W—H1WA	0.81 (2)
O12—C12	1.2773 (19)	O1W—H1WB	0.84 (2)
O22—C12	1.2509 (19)	O2W—H2WA	0.88 (2)
O32—C82	1.284 (2)	O2W—H2WB	0.83 (3)
O42—C82	1.244 (2)

O1W—Co1—N11	94.58 (5)	C52—O52—C122	119.67 (12)
O12—Co1—N11	88.49 (5)	O22—C12—O12	124.47 (14)
O1W—Co1—O12	92.75 (5)	O22—C12—C22	118.11 (14)
O1W—Co1—O12ⁱ	87.25 (5)	O12—C12—C22	117.42 (14)
O12—Co1—N11ⁱ	91.51 (5)	C32—C22—C72	118.60 (14)
O1W—Co1—N11ⁱ	85.42 (5)	C32—C22—C12	121.86 (14)
O1Wⁱ—Co1—O12	87.25 (5)	C72—C22—C12	119.54 (14)
O1Wⁱ—Co1—N11	85.42 (5)	C42—C32—C22	120.87 (15)
O12ⁱ—Co1—N11	91.51 (5)	C42—C32—H32	119.6
N11ⁱ—Co1—N11	180.0	C22—C32—H32	119.6
O1Wⁱ—Co1—O1W	180.0	C32—C42—C52	119.31 (15)
O12ⁱ—Co1—O12	180.0	C32—C42—H42	120.3
O1Wⁱ—Co1—O12ⁱ	92.75 (5)	C52—C42—H42	120.3
O1Wⁱ—Co1—N11ⁱ	94.58 (5)	C62—C52—O52	116.86 (15)
O12ⁱ—Co1—N11ⁱ	88.49 (5)	C62—C52—C42	120.73 (15)
C11—N11—C51	103.98 (13)	O52—C52—C42	122.24 (15)
C11—N11—Co1	119.17 (11)	C52—C62—C72	119.49 (16)
C51—N11—Co1	136.22 (11)	C52—C62—H62	120.3
C11—N21—C21	107.21 (13)	C72—C62—H62	120.3
C11—N21—H21	124.1 (13)	C62—C72—C22	120.99 (16)
C21—N21—H21	128.7 (13)	C62—C72—H72	119.5
C31—N31—C21	111.90 (14)	C22—C72—H72	119.5
C31—N41—H41A	118.0 (15)	O42—C82—O32	123.02 (15)
C31—N41—H41B	119.4 (15)	O42—C82—C92	122.04 (15)
H41A—N41—H41B	123 (2)	O32—C82—C92	114.94 (14)
C41—N51—C31	122.03 (14)	C142—C92—C102	118.91 (15)
C41—N51—H51	124.1 (15)	C142—C92—C82	119.87 (14)
C31—N51—H51	113.8 (15)	C102—C92—C82	121.21 (14)
C41—N61—H61A	117.9 (14)	C112—C102—C92	120.77 (15)
C41—N61—H61B	120.4 (14)	C112—C102—H102	119.6
H61A—N61—H61B	119 (2)	C92—C102—H102	119.6
N11—C11—N21	113.22 (14)	C102—C112—C122	119.11 (15)
N11—C11—H11	123.4	C102—C112—H112	120.4
N21—C11—H11	123.4	C122—C112—H112	120.4
N31—C21—N21	126.75 (14)	C132—C122—O52	115.90 (14)
N31—C21—C51	127.53 (15)	C132—C122—C112	121.13 (15)
N21—C21—C51	105.71 (14)	O52—C122—C112	122.77 (15)
N31—C31—N41	119.25 (16)	C122—C132—C142	119.18 (15)
N31—C31—N51	125.61 (15)	C122—C132—H132	120.4
N41—C31—N51	115.14 (15)	C142—C132—H132	120.4
N61—C41—N51	118.37 (15)	C132—C142—C92	120.90 (15)
N61—C41—C51	125.76 (15)	C132—C142—H142	119.5
N51—C41—C51	115.87 (14)	C92—C142—H142	119.5
N11—C51—C21	109.87 (14)	Co1—O1W—H1WA	135.0 (16)
N11—C51—C41	133.10 (15)	Co1—O1W—H1WB	98.3 (15)
C21—C51—C41	117.02 (15)	H1WA—O1W—H1WB	105 (2)
C12—O12—Co1	127.06 (10)	H2WA—O2W—H2WB	102 (2)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WB···O22	0.84 (2)	1.81 (2)	2.6291 (17)	166 (2)
O2W—H2WA···O42	0.88 (2)	1.87 (3)	2.7290 (18)	164 (2)
N61—H61B···O12ⁱ	0.85 (2)	2.06 (2)	2.8885 (19)	164.6 (19)
N41—H41B···O32ⁱⁱ	0.88 (2)	2.31 (2)	3.005 (2)	136.3 (19)
N51—H51···O32ⁱⁱ	1.19 (3)	1.35 (3)	2.5272 (18)	171 (3)
N61—H61A···O42ⁱⁱ	0.83 (2)	2.16 (2)	2.9840 (19)	169.9 (19)
N21—H21···O2Wⁱⁱⁱ	0.85 (2)	1.90 (2)	2.7522 (19)	176.3 (19)
O1W—H1WA···O22^iv	0.81 (2)	2.10 (2)	2.7803 (17)	141 (2)
O2W—H2WB···N31^v	0.83 (3)	2.16 (3)	2.9251 (19)	152 (2)

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

Hydrogen-bond geometry (Å, °) for (I). top

Code	D—H···A	D—H	H···A	D···A	D—H···A	100ρ(r) (a.u)	100[Nabla]²ρ(r) (a.u)
#1	O1W—H1WB···O22	0.84 (2)	1.81 (2)	2.6291 (17)	166 (2)	3.72	1.32
#2	O2W—H2WA···O42	0.88 (2)	1.87 (3)	2.7290 (18)	164 (2)	2.77	1.11
#3	N61—H61B···O12ⁱ	0.85 (2)	2.06 (2)	2.8885 (19)	164.6 (19)	1.82	0.76
#4	N41—H41B···O32ⁱⁱ	0.88 (2)	2.31 (2)	3.005 (2)	136.3 (19)	0.96	0.44
#5	N51—H51···O32ⁱⁱ	1.19 (3)	1.35 (3)	2.5272 (18)	171 (3)	11.1	0.64
#6	N61—H61A···O42ⁱⁱ	0.83 (2)	2.16 (2)	2.9840 (19)	169.9 (19)	1.60	0.60
#7	N41—H41A···Cg3ⁱⁱⁱ	0.83 (2)	2.72 (2)	3.3489 (18)	131.1 (19)
#8	N21—H21···O2Wⁱⁱⁱ	0.85 (2)	1.90 (2)	2.7522 (19)	176.3 (19)	2.81	1.13
#9	O1W—H1WA···O22^iv	0.81 (2)	2.10 (2)	2.7803 (17)	141 (2)	1.76	0.70
#10	O2W—H2WB···N31^v	0.83 (3)	2.16 (3)	2.9251 (19)	152 (2)	1.60	0.59

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

Note: Cg3 is the centroid of the C22/C32/C42/C52/C62/C72 ring.

Analysis of the π–π interactions in (I). top

Code	Group 1/Group 2	ccd (Å)	da (°)	cpd (Å)
#11	Cg1···Cg4^v	3.7381 (10)	5.85 (8)	3.43 (2)
#12	Cg2···Cg4^vi	3.5534 (10)	4.07 (7)	3.34 (4)
#13	Cg3···Cg3^vi	3.7946 (11)	0.00	3.5609 (7)

Symmetry codes: (v) -x+1, -y+2, -z+1; (vi) -x, -y+2, -z+1.

Notes: ccd is the centre-to-centre distance, da is the dihedral angle and cpd is the mean centre-to-plane distance. Cg1, Cg2, Cg3 and Cg4 are the centroids of the N11/C11/N21/C21/C51, N31/C21/C51/C41/N51/C31, C22/C32/C42/C52/C62/C72 and C92/C102/C112/C122/C132/C14 rings, respectively.

Analysis of the C—O···π interactions in (I). top

Code	C—O···Cg	O···Cg (Å)	O···Cg/perp (°)
#14	C82—O32···Cg2^v	3.4892 (16)	12.01
#15	C82—O42···Cg2^v	3.6653 (14)	24.42

Symmetry code: (v) -x+1, -y+2, -z+1. Note: Cg2 is the centroid of the N31/C21/C51/C41/N51/C31 ring.

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Synthesis, crystal structure and magnetic properties of di­aqua­bis­(2,6-di­amino-7H-purin-1-ium-κN9)bis­(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate

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Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN⁹)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate