Bis(2-amino-4-methyl­pyrimidin-3-ium) trans-diaqua­bis­(pyrazine-2,3-di­car­boxylato)cobaltate(II) hexa­hydrate

Eshtiagh-Hosseini, H.; Necas, M.; Alfi, N.; Mirzaei, M.

doi:10.1107/S1600536810037736

Bis(2-amino-4-methylpyrimidin-3-ium) trans-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II) hexahydrate

H. Eshtiagh-Hosseini, M. Necas, N. Alfi and M. Mirzaei

In the crystal structure of the mononuclear title compound, (C₅H₈N₃)₂[Co(C₆H₂N₂O₄)₂(H₂O)₂]·6H₂O or (ampymH)₂[Co(pyzdc)₂(H₂O)₂]·6H₂O (ampym = 2-amino-4-methyl pyrimidine, pyzdcH₂ = pyrazine-2,3-dicarboxylic acid), the Co^II ion is hexacoordinated by two (pyzdc)²⁻ groups in the equatorial plane and two water molecules in axial positions, giving an N₂CoO₄ bound set. The (pyzdc)²⁻ anion acts as a bidentate ligand through one carboxylate group O atom and pyrazine ring N atom. There are diverse N—H

O and O—H

N hydrogen-bonding interactions, which lead to the formation of a three-dimensional supramolecular architecture. Off-set or slipped π–π stacking interactions are also observed between adjacent pyrimidine rings with face-to-face distances of 3.6337 (9) Å.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536810037736/vm2043sup1.cif Contains datablocks I, New_Global_Publ_Block
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536810037736/vm2043Isup2.hkl Contains datablock I

CCDC reference: 797677

checkCIF report

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.002 Å
R factor = 0.025
wR factor = 0.064
Data-to-parameter ratio = 10.8

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          5
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595          4
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H22A   ..  N4      ..       2.68 Ang.

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 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
   2 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

Comment top

Many organic aromatic ligands and metal ions may aggregate into supramolecular networks using coordination and hydrogen bonds and π –π stacking interactions. Metal pyrazine-(di)carboxylates may possess versatile structural motifs, which finally aggregate to various supramolecular architectures with interesting properties. For the first time, Takusagawa & Shimada (1973) determined the structure of pyzdcH₂. Until now, several proton transfer compounds with pyzdcH₂ have been synthesized by our research group such as, (ampyH)₂[M(pyzdc)₂(H₂O)₂].6H₂O (M = Co (1), Cu, Zn and ampy = 2-amino-4-methyl pyridine) (Eshtiagh-Hosseini et al., 2010b,cd). Continuing our previous work on the syntheses of coordination compounds via proton transfer mechanism, we planned the reaction between pyzdcH₂, ampym and cobalt^II chloride in order to provide a new coordination compound containing a proton transfer ligand. The title compound, (ampymH)₂[Co(pyzdcH)₂(H₂O)₂].6H₂O, is analogous to previously synthesized compound 1 in which ampy was replaced by ampym (Fig. 1). The equatorial plane is occupied by two (pyzdc)^2-ligands coordinating through the pyrazine nitrogen and one oxygen of the deprotonated carboxylate groups. The two coordinated water molecules occupy the axial plane. This compound consists of an anionic moiety, trans-[Co(pyzdc)₂(H₂O)₂]^2- complex, counter-ions, (ampymH)⁺, and six uncoordinated water molecules. The Co—O and Co—N bond distances related to the (pyzdc)^2-ligand are 2.0445 (12) Å, and 2.1086 (14) Å, respectively. The intermolecular forces between the anionic, cationic parts, and uncoordinated water molecules consist of hydrogen bonding interactions. The hydrogen bond interactions cause further stabilization for crystalline network using two types of graph-sets namely R²₂(8) and R⁴₆(12) (Fig. 2). Indeed, the arrangement of anionic parts in the network resulted in the creation of anionic holes for entering cationic parts; this arrangement results in off-set or slipped π -π stacking interactions with the distance of 3.6337 (9) Å between the centroids of the rings (Fig. 3). Moreover, six uncoordinated water molecules increase the number of hydrogen bonds in the crystalline network and lead to the formation of (H₂O)_n clusters throughout the crystalline network (Aghabozorg et al. 2010).

Related literature top

For the pyzdcH₂ ligand, see: Aghabozorg et al. (2008 and references [31]–[140] therein. For the crystal structure of pyrazine-2,3-dicarboxylic acid (pyzdcH₂), see: Takusagawa & Shimada (1973). and Refs. [31-140] therein. For complexes of pyzdcH₂ with zinc and manganese, see: Eshtiagh-Hosseini et al. (2010a,b,c,d,e). The six uncoordinated water molecules increase the number of hydrogen bonds and lead to the formation of (H₂O)_n clusters throughout the crystal, see: Aghabozorg et al. (2010).

Experimental top

A solution of pyzdcH₂ (0.60 mmol, 0.10 g), ampym (1.2 mmol, 0.13 g), and CoCl₂.6H₂O (0.02 mmol, 0.05 g) at 333 K lead to formation of (ampymH)₂[Co(pyzdc)₂(H₂O)₂].6H₂O orange block crystals after slow evaporation of solvent at room temperature.

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2009); cell refinement: CrysAlis RED (Oxford Diffraction, 2009); data reduction: CrysAlis RED (Oxford Diffraction, 2009); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Crystal Impact, 2009); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures top

	Fig. 1. Molecular structure of (ampymH)₂[Co(pyzdc)₂(H₂O)₂].6H₂O compound. Ellipsoids are drawn at the 50% probability level.
	Fig. 2. Schematic representation of the present R²₂(8) and R⁴₆(12) graph-sets in the crystalline network.
	Fig. 3. (a) Packing diagram along the a-axis. (b) The off-set or slipped π -π stacking interactions between aromatic rings of two (ampymH)⁺fragments.

Bis(2-amino-4-methylpyrimidin-3-ium) trans-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II) hexahydrate top

Crystal data top

(C₅H₈N₃)₂[Co(C₆H₂N₂O₄)₂(H₂O)₂]·6H₂O	Z = 1
M_r = 755.54	F(000) = 393
Triclinic, P1	D_x = 1.601 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.5880 (4) Å	Cell parameters from 4417 reflections
b = 8.0591 (5) Å	θ = 3.1–27.6°
c = 15.0285 (8) Å	µ = 0.64 mm⁻¹
α = 98.085 (5)°	T = 120 K
β = 96.940 (4)°	Plate, pale orange
γ = 91.261 (5)°	0.40 × 0.40 × 0.20 mm
V = 783.58 (8) Å³

Data collection top

Oxford Diffraction Xcalibur diffractometer with Sapphire2 (large Be window) detector	2758 independent reflections
Radiation source: Enhance (Mo) X-ray Source	2428 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.011
Detector resolution: 8.4353 pixels mm^-1	θ_max = 25.0°, θ_min = 3.1°
ω scan	h = −7→7
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2009)	k = −9→9
T_min = 0.903, T_max = 1.000	l = −17→17
5733 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.025	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.064	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ²(F_o²) + (0.0279P)² + 0.458P] where P = (F_o² + 2F_c²)/3
2758 reflections	(Δ/σ)_max < 0.001
256 parameters	Δρ_max = 0.30 e Å⁻³
0 restraints	Δρ_min = −0.40 e Å⁻³

Crystal data top

(C₅H₈N₃)₂[Co(C₆H₂N₂O₄)₂(H₂O)₂]·6H₂O	γ = 91.261 (5)°
M_r = 755.54	V = 783.58 (8) Å³
Triclinic, P1	Z = 1
a = 6.5880 (4) Å	Mo Kα radiation
b = 8.0591 (5) Å	µ = 0.64 mm⁻¹
c = 15.0285 (8) Å	T = 120 K
α = 98.085 (5)°	0.40 × 0.40 × 0.20 mm
β = 96.940 (4)°

Data collection top

Oxford Diffraction Xcalibur diffractometer with Sapphire2 (large Be window) detector	2758 independent reflections
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2009)	2428 reflections with I > 2σ(I)
T_min = 0.903, T_max = 1.000	R_int = 0.011
5733 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.025	0 restraints
wR(F²) = 0.064	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	Δρ_max = 0.30 e Å⁻³
2758 reflections	Δρ_min = −0.40 e Å⁻³
256 parameters

Special details top

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 (Å²) top

	x	y	z	U_iso*/U_eq
Co2	0.5000	0.5000	0.5000	0.01426 (11)
O1	0.58615 (17)	0.62856 (14)	0.25548 (7)	0.0143 (3)
O2	0.62546 (18)	0.51362 (15)	0.38308 (8)	0.0167 (3)
O3	0.33723 (18)	0.93937 (14)	0.19964 (8)	0.0163 (3)
O4	0.17222 (18)	0.69382 (14)	0.14483 (8)	0.0144 (3)
O5	0.6551 (2)	0.72932 (17)	0.55885 (9)	0.0201 (3)
H5A	0.572 (4)	0.793 (3)	0.5817 (18)	0.053 (8)*
H5B	0.748 (4)	0.733 (3)	0.5952 (17)	0.037 (8)*
N1	0.0477 (2)	0.84612 (18)	0.33031 (9)	0.0150 (3)
N2	0.2829 (2)	0.64620 (17)	0.43486 (9)	0.0136 (3)
N3	0.7241 (2)	0.96452 (17)	−0.03740 (9)	0.0115 (3)
H3A	0.7142	1.0023	−0.0898	0.014*
N4	0.7962 (2)	1.02237 (18)	0.12227 (9)	0.0142 (3)
N5	0.8275 (2)	1.23050 (17)	0.03349 (9)	0.0132 (3)
H5C	0.8654	1.3024	0.0827	0.016*
H5D	0.8193	1.2640	−0.0201	0.016*
C1	0.3367 (2)	0.6769 (2)	0.35513 (11)	0.0111 (3)
C2	0.2154 (3)	0.7745 (2)	0.30243 (11)	0.0114 (3)
C3	−0.0026 (3)	0.8140 (2)	0.40958 (11)	0.0154 (4)
H3	−0.1212	0.8619	0.4311	0.018*
C4	0.1129 (3)	0.7127 (2)	0.46163 (11)	0.0150 (4)
H4	0.0704	0.6903	0.5171	0.018*
C5	0.5328 (2)	0.6005 (2)	0.32850 (11)	0.0115 (4)
C6	0.2498 (2)	0.8028 (2)	0.20784 (11)	0.0123 (4)
C7	0.7832 (2)	1.0727 (2)	0.03993 (11)	0.0115 (4)
C8	0.7472 (3)	0.8626 (2)	0.12403 (12)	0.0157 (4)
H8	0.7518	0.8251	0.1814	0.019*
C9	0.6893 (3)	0.7459 (2)	0.04676 (12)	0.0158 (4)
H9	0.6572	0.6322	0.0514	0.019*
C10	0.6801 (2)	0.7997 (2)	−0.03562 (12)	0.0133 (4)
C11	0.6237 (3)	0.6941 (2)	−0.12543 (12)	0.0174 (4)
H11A	0.7309	0.7070	−0.1641	0.026*
H11B	0.4936	0.7298	−0.1542	0.026*
H11C	0.6096	0.5762	−0.1170	0.026*
O21	0.9070 (2)	0.46146 (16)	0.19544 (9)	0.0162 (3)
O22	0.9951 (2)	0.2292 (2)	0.31495 (9)	0.0216 (3)
O23	0.6098 (2)	0.07554 (19)	0.35418 (10)	0.0228 (3)
H21A	0.809 (4)	0.516 (3)	0.2147 (16)	0.039 (7)*
H21B	0.987 (4)	0.530 (3)	0.1837 (15)	0.030 (6)*
H22A	1.001 (4)	0.142 (4)	0.2846 (18)	0.054 (9)*
H22B	0.973 (4)	0.300 (3)	0.2803 (18)	0.049 (8)*
H23A	0.708 (4)	0.136 (3)	0.3438 (17)	0.048 (8)*
H23B	0.544 (4)	0.039 (3)	0.3088 (19)	0.049 (9)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co2	0.01444 (19)	0.0194 (2)	0.01064 (18)	0.00400 (14)	0.00278 (13)	0.00658 (13)
O1	0.0159 (6)	0.0177 (6)	0.0109 (6)	0.0020 (5)	0.0042 (5)	0.0054 (5)
O2	0.0164 (6)	0.0223 (7)	0.0138 (6)	0.0075 (5)	0.0041 (5)	0.0085 (5)
O3	0.0210 (7)	0.0146 (6)	0.0137 (6)	−0.0042 (5)	−0.0001 (5)	0.0054 (5)
O4	0.0175 (6)	0.0148 (6)	0.0108 (6)	−0.0018 (5)	0.0004 (5)	0.0026 (5)
O5	0.0173 (7)	0.0245 (8)	0.0181 (7)	0.0034 (6)	0.0006 (6)	0.0024 (6)
N1	0.0146 (7)	0.0163 (8)	0.0137 (7)	0.0023 (6)	0.0008 (6)	0.0018 (6)
N2	0.0142 (7)	0.0164 (8)	0.0105 (7)	0.0000 (6)	0.0017 (6)	0.0027 (6)
N3	0.0122 (7)	0.0132 (7)	0.0100 (7)	0.0011 (6)	0.0021 (6)	0.0040 (6)
N4	0.0136 (7)	0.0171 (8)	0.0127 (7)	0.0004 (6)	0.0016 (6)	0.0054 (6)
N5	0.0172 (8)	0.0141 (8)	0.0083 (7)	−0.0014 (6)	0.0001 (6)	0.0030 (6)
C1	0.0128 (8)	0.0110 (8)	0.0095 (8)	−0.0017 (6)	0.0006 (7)	0.0019 (6)
C2	0.0127 (8)	0.0095 (8)	0.0112 (8)	−0.0025 (6)	0.0005 (7)	0.0003 (6)
C3	0.0141 (9)	0.0179 (9)	0.0139 (9)	0.0023 (7)	0.0028 (7)	0.0002 (7)
C4	0.0153 (9)	0.0193 (9)	0.0109 (8)	0.0003 (7)	0.0042 (7)	0.0018 (7)
C5	0.0128 (8)	0.0101 (8)	0.0113 (9)	−0.0009 (7)	0.0003 (7)	0.0011 (7)
C6	0.0104 (8)	0.0145 (9)	0.0130 (9)	0.0041 (7)	0.0011 (7)	0.0050 (7)
C7	0.0067 (8)	0.0162 (9)	0.0120 (8)	0.0019 (7)	0.0019 (7)	0.0028 (7)
C8	0.0110 (8)	0.0228 (10)	0.0156 (9)	0.0029 (7)	0.0022 (7)	0.0102 (7)
C9	0.0130 (9)	0.0140 (9)	0.0217 (10)	0.0004 (7)	0.0023 (7)	0.0071 (7)
C10	0.0075 (8)	0.0145 (9)	0.0182 (9)	0.0014 (7)	0.0027 (7)	0.0027 (7)
C11	0.0189 (9)	0.0145 (9)	0.0185 (9)	0.0009 (7)	0.0032 (7)	0.0006 (7)
O21	0.0162 (7)	0.0146 (7)	0.0184 (7)	−0.0007 (6)	0.0054 (5)	0.0013 (5)
O22	0.0257 (8)	0.0183 (7)	0.0198 (7)	0.0030 (6)	0.0000 (6)	0.0018 (6)
O23	0.0199 (8)	0.0266 (8)	0.0198 (8)	−0.0015 (6)	0.0007 (6)	−0.0016 (6)

Geometric parameters (Å, º) top

Co2—O2ⁱ	2.0455 (12)	N5—H5C	0.8800
Co2—O2	2.0455 (12)	N5—H5D	0.8800
Co2—N2ⁱ	2.1101 (14)	C1—C2	1.390 (2)
Co2—N2	2.1101 (14)	C1—C5	1.517 (2)
Co2—O5ⁱ	2.1167 (14)	C2—C6	1.513 (2)
Co2—O5	2.1167 (14)	C3—C4	1.386 (2)
O1—C5	1.240 (2)	C3—H3	0.9500
O2—C5	1.263 (2)	C4—H4	0.9500
O3—C6	1.259 (2)	C8—C9	1.396 (2)
O4—C6	1.249 (2)	C8—H8	0.9500
O5—H5A	0.83 (3)	C9—C10	1.363 (2)
O5—H5B	0.77 (3)	C9—H9	0.9500
N1—C3	1.332 (2)	C10—C11	1.492 (2)
N1—C2	1.342 (2)	C11—H11A	0.9800
N2—C4	1.334 (2)	C11—H11B	0.9800
N2—C1	1.343 (2)	C11—H11C	0.9800
N3—C10	1.358 (2)	O21—H21A	0.85 (3)
N3—C7	1.361 (2)	O21—H21B	0.81 (2)
N3—H3A	0.8800	O22—H22A	0.79 (3)
N4—C8	1.325 (2)	O22—H22B	0.83 (3)
N4—C7	1.349 (2)	O23—H23A	0.85 (3)
N5—C7	1.318 (2)	O23—H23B	0.78 (3)

O2ⁱ—Co2—O2	180.0	C1—C2—C6	124.49 (15)
O2ⁱ—Co2—N2ⁱ	80.00 (5)	N1—C3—C4	121.94 (16)
O2—Co2—N2ⁱ	100.00 (5)	N1—C3—H3	119.0
O2ⁱ—Co2—N2	100.00 (5)	C4—C3—H3	119.0
O2—Co2—N2	80.00 (5)	N2—C4—C3	120.86 (16)
N2ⁱ—Co2—N2	180.000 (1)	N2—C4—H4	119.6
O2ⁱ—Co2—O5ⁱ	89.61 (5)	C3—C4—H4	119.6
O2—Co2—O5ⁱ	90.39 (5)	O1—C5—O2	126.40 (15)
N2ⁱ—Co2—O5ⁱ	86.62 (6)	O1—C5—C1	117.16 (14)
N2—Co2—O5ⁱ	93.38 (6)	O2—C5—C1	116.44 (14)
O2ⁱ—Co2—O5	90.39 (5)	O4—C6—O3	126.31 (15)
O2—Co2—O5	89.61 (5)	O4—C6—C2	116.05 (14)
N2ⁱ—Co2—O5	93.38 (6)	O3—C6—C2	117.32 (14)
N2—Co2—O5	86.62 (6)	N5—C7—N4	119.64 (15)
O5ⁱ—Co2—O5	180.00 (7)	N5—C7—N3	118.68 (15)
C5—O2—Co2	116.20 (10)	N4—C7—N3	121.68 (15)
Co2—O5—H5A	108.8 (19)	N4—C8—C9	124.00 (16)
Co2—O5—H5B	121.8 (18)	N4—C8—H8	118.0
H5A—O5—H5B	105 (3)	C9—C8—H8	118.0
C3—N1—C2	116.87 (15)	C10—C9—C8	118.16 (16)
C4—N2—C1	118.22 (14)	C10—C9—H9	120.9
C4—N2—Co2	130.55 (12)	C8—C9—H9	120.9
C1—N2—Co2	111.19 (11)	N3—C10—C9	117.89 (15)
C10—N3—C7	121.63 (14)	N3—C10—C11	116.07 (15)
C10—N3—H3A	119.2	C9—C10—C11	126.04 (16)
C7—N3—H3A	119.2	C10—C11—H11A	109.5
C8—N4—C7	116.59 (15)	C10—C11—H11B	109.5
C7—N5—H5C	120.0	H11A—C11—H11B	109.5
C7—N5—H5D	120.0	C10—C11—H11C	109.5
H5C—N5—H5D	120.0	H11A—C11—H11C	109.5
N2—C1—C2	120.13 (15)	H11B—C11—H11C	109.5
N2—C1—C5	116.11 (14)	H21A—O21—H21B	106 (2)
C2—C1—C5	123.75 (14)	H22A—O22—H22B	107 (3)
N1—C2—C1	121.91 (15)	H23A—O23—H23B	110 (3)
N1—C2—C6	113.51 (14)

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
N3—H3A···O3ⁱⁱ	0.88	1.77	2.6487 (17)	172
N5—H5C···O21ⁱⁱⁱ	0.88	1.96	2.8350 (18)	172
N5—H5D···O4ⁱⁱ	0.88	1.96	2.8310 (18)	171
O21—H21B···O4^iv	0.81 (2)	1.97 (3)	2.7777 (18)	175 (2)
O21—H21A···O1	0.85 (3)	1.86 (3)	2.7093 (18)	177 (2)
O5—H5B···O22^v	0.77 (3)	2.02 (3)	2.784 (2)	172 (2)
O5—H5A···O23ⁱ	0.83 (3)	1.88 (3)	2.706 (2)	173 (3)
O23—H23B···O3^vi	0.78 (3)	2.06 (3)	2.8302 (19)	172 (3)
O22—H22B···O21	0.83 (3)	1.97 (3)	2.794 (2)	177 (3)
O23—H23A···O22	0.85 (3)	2.13 (3)	2.959 (2)	165 (2)
O22—H22A···N1^vii	0.79 (3)	2.59 (3)	3.152 (2)	130 (2)
O22—H22A···N4^vi	0.79 (3)	2.68 (3)	3.242 (2)	130 (2)

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

Experimental details

Crystal data
Chemical formula	(C₅H₈N₃)₂[Co(C₆H₂N₂O₄)₂(H₂O)₂]·6H₂O
M_r	755.54
Crystal system, space group	Triclinic, P1
Temperature (K)	120
a, b, c (Å)	6.5880 (4), 8.0591 (5), 15.0285 (8)
α, β, γ (°)	98.085 (5), 96.940 (4), 91.261 (5)
V (Å³)	783.58 (8)
Z	1
Radiation type	Mo Kα
µ (mm⁻¹)	0.64
Crystal size (mm)	0.40 × 0.40 × 0.20

Data collection
Diffractometer	Oxford Diffraction Xcalibur diffractometer with Sapphire2 (large Be window) detector
Absorption correction	Multi-scan (CrysAlis RED; Oxford Diffraction, 2009)
T_min, T_max	0.903, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections	5733, 2758, 2428
R_int	0.011
(sin θ/λ)_max (Å⁻¹)	0.594

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.025, 0.064, 1.04
No. of reflections	2758
No. of parameters	256
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.30, −0.40

Computer programs: CrysAlis CCD (Oxford Diffraction, 2009), CrysAlis RED (Oxford Diffraction, 2009), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Crystal Impact, 2009), publCIF (Westrip, 2010).