Poly[[tetra­aqua­(μ4-imidazole-4,5-dicarboxyl­ato)(μ3-imidazole-4,5-dicarboxyl­ato)-μ3-sulfato-μ2-sulfato-cobalt(II)dierbium(III)] monohydrate]

Sun, F.

doi:10.1107/S1600536810047203

metal-organic compounds

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ISSN: 2056-9890

Volume 66| Part 12| December 2010| Pages m1615-m1616

https://doi.org/10.1107/S1600536810047203

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Poly[[tetraaqua(μ₄-imidazole-4,5-dicarboxylato)(μ₃-imidazole-4,5-dicarboxylato)-μ₃-sulfato-μ₂-sulfato-cobalt(II)dierbium(III)] monohydrate]

Feng Sun ^a ^*

^aSchool of Chemistry and Environment, South China Normal University, Guangzhou 510631, People's Republic of China
^*Correspondence e-mail: fengsun1974@yahoo.com.cn

(Received 3 November 2010; accepted 15 November 2010; online 20 November 2010)

The asymmetric unit of the title compound, {[CoEr₂(C₅H₂N₂O₄)₂(SO₄)₂(H₂O)₄]·H₂O}_n, contains a Co^II ion, two Er^III ions, two imidazole-4,5-dicarboxylate (imdc) ligands, two SO₄²⁻ anions, four coordinated water molecules and one uncoordinated water molecule. The Co^II ion is six-coordinated by two O atoms from two coordinated water molecules and two O atoms and two N atoms from two imdc ligands in a slightly distorted octahedral geometry. Both Er^III ions are eight-coordinated in a bicapped trigonal–prismatic coordination geometry. One Er^III ion is coordinated by four O atoms from two imidazole-4,5-dicarboxylate ligands, three O atoms from three SO₄²⁻ anions and one water O atom; the other Er^III ion is bonded to five O atoms from three imdc ligands, two O atoms from two SO₄²⁻ anions as well as one coordinated water molecule. The coordinated metal units are connected by bridging imdc ligands and sulfate ions, generating a two-dimensional heterometallic layer. The two-dimensional layers are stacked along the b axis via N—H⋯O, O—H⋯O and C—H⋯O hydrogen-bonding interactions between water molecules, SO₄²⁻ anions, and imdc ligands, generating a three-dimensional framework.

Related literature

For applications of lanthanide–transition metal complexes similar to the title compound, see: Cheng et al. (2006 ); Kuang et al. (2007 ). For related structures, see: Sun et al. (2006 ); Zhu et al. (2010 ).

Experimental

Crystal data

[CoEr₂(C₅H₂N₂O₄)₂(SO₄)₂(H₂O)₄]·H₂O
M_r = 983.84
Triclinic, $[P \overline 1]$
a = 9.0512 (5) Å
b = 10.6827 (6) Å
c = 12.8945 (8) Å
α = 92.955 (1)°
β = 97.054 (1)°
γ = 108.612 (1)°
V = 1167.17 (12) Å³
Z = 2
Mo Kα radiation
μ = 8.12 mm⁻¹
T = 296 K
0.20 × 0.18 × 0.15 mm

Data collection

Bruker APEXII area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.215, T_max = 0.296
6026 measured reflections
4123 independent reflections
3820 reflections with I > 2σ(I)
R_int = 0.017

Refinement

R[F² > 2σ(F²)] = 0.023
wR(F²) = 0.055
S = 1.03
4123 reflections
397 parameters
12 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.87 e Å⁻³
Δρ_min = −1.35 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1⋯O8ⁱ	0.86 (5)	1.95 (5)	2.806 (6)	176 (7)
O1W—H1W⋯O8ⁱⁱ	0.82 (5)	2.08 (5)	2.885 (6)	166 (5)
N4—H2⋯O3ⁱⁱⁱ	0.86 (4)	1.93 (3)	2.785 (5)	172 (7)
O1W—H2W⋯O3ⁱⁱ	0.82 (5)	2.01 (4)	2.822 (5)	170 (4)
O1W—H2W⋯O4ⁱⁱ	0.82 (5)	2.58 (5)	3.048 (5)	118 (5)
O2W—H3W⋯O16^iv	0.81 (4)	1.92 (5)	2.730 (5)	176 (8)
O2W—H4W⋯O3ⁱⁱ	0.80 (4)	2.49 (5)	2.897 (5)	113 (4)
O3W—H5W⋯O5W	0.82 (7)	1.89 (7)	2.692 (7)	169 (7)
O3W—H6W⋯O6^v	0.81 (3)	2.57 (4)	3.336 (6)	158 (8)
O4W—H7W⋯O5W	0.82 (4)	1.98 (4)	2.752 (6)	158 (6)
O4W—H8W⋯O2W	0.81 (5)	2.57 (7)	3.167 (6)	132 (6)
O5W—H9W⋯O8^vi	0.85 (5)	1.90 (5)	2.737 (6)	169 (5)
O5W—H10W⋯O16^iv	0.86 (5)	1.97 (6)	2.787 (6)	159 (7)
C3—H3⋯O6ⁱⁱⁱ	0.93	2.46	3.224 (7)	140
Symmetry codes: (i) -x+1, -y, -z+1; (ii) -x, -y, -z; (iii) x+1, y+1, z; (iv) -x+1, -y+1, -z; (v) -x, -y, -z+1; (vi) x, y+1, z.

Data collection: APEX2 (Bruker, 2004 ); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXL97.

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S1600536810047203/pv2354sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536810047203/pv2354Isup2.hkl

checkCIF report

Comment top

In the past few years, there has been a tremendous increase of interset in lanthanide-transition metal heterometallic complexs with bridging multifunctionnal organic ligands because of their impressive topological structures as well aso due to their versatile applications in ion exchange, magnetism, bimetallic catalysis and luminescent probes (Cheng et al., 2006; Kuang et al., 2007; Sun et al., 2006; Zhu et al., 2010). As an extension of this research, the structure of the title compound, a new heterometallic coordination polymer, (I), has been determined which is presented in this artcle.

The asymmetric unite of the title compound (Fig. 1), contains a Co^II ion, two Er^III ions, two imidazole-4,5-dicarboxylate (imdc) ligands, two SO₄^2- anions, four coordinated water molecules and one lattice water molecule. The Co^II ion is six-coordinated with two O atoms from two coordinated water molecules, two O atoms and two N atoms from two imdc ligands, to give a slightly distorted octahedral geometry. Both Er^III ions are eight-coordinated in a bicapped trigonal prismatic coordination geometry. One Er^III ion is coordinated by four O atoms from two idmc ligands, three O atoms from three SO₄^2- anions and one water molecule; the other Er^III ion is bonded to five O atoms from three imidazole-4, 5-dicarboxylate ligands, two O atoms from two SO₄^2- anions as well as one coordinated water molecule. These metal coordination units are connected by bridging imdc ligands and sulfate anions, generating a two-dimensional heterometallic layer. The two-dimensional layers are stacked along b axis via hydrogen-bonding interactions between water molecules, SO₄^2- anions, and imdc ligands to generate the three-dimensional framework (Tab. 1 and Fig. 2).

Related literature top

For applications of lanthanide–transition metal complexes similar to the title compound, see: Cheng et al. (2006); Kuang et al. (2007). For related structures, see: Sun et al. (2006); Zhu et al. (2010).

Experimental top

A mixture of CoSO₄.7H₂O (0.141 g, 0.5 mmol), Er₂O₃ (0.098 g, 0.25 mmol), imidazole-4,5-dicarboxylic acid (0.156 g, 1 mmol), and H₂O (7 ml) was sealed in a 20 ml Teflon-lined reaction vessel at 443 K for 5 days then slowly cooled to room temperature. The product was collected by filtration, washed with water and air-dried. Red block crystals suitable for X-ray analysis were obtained.

Structure description top

For applications of lanthanide–transition metal complexes similar to the title compound, see: Cheng et al. (2006); Kuang et al. (2007). For related structures, see: Sun et al. (2006); Zhu et al. (2010).

Computing details top

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT (Bruker, 2004; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top

	Fig. 1. The molecular structure showing the atomic-numbering scheme and displacement ellipsoids drawn at the 30% probability level. Symmetry codes: (A) -1 + x, y, z; (B) -x, -y, -z; (C) -1 + x, y, -1 + z; (D) -1 - x, -y, -z; (E) -x, -y, 1 - z.
	Fig. 2. A view of the three-dimensional structure of the title compound, the hydrogen bonding interactions showed as broken lines.

Poly[[tetraaqua(µ₄-imidazole-4,5-dicarboxylato)(µ₃-imidazole- 4,5-dicarboxylato)-µ₃-sulfato-µ₂-sulfato-cobalt(II)dierbium(III)] monohydrate] top

Crystal data top

[CoEr₂(C₅H₂N₂O₄)₂(SO₄)₂(H₂O)₄]·H₂O	Z = 2
M_r = 983.84	F(000) = 930
Triclinic, P1	D_x = 2.799 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.0512 (5) Å	Cell parameters from 4400 reflections
b = 10.6827 (6) Å	θ = 2.4–28.0°
c = 12.8945 (8) Å	µ = 8.12 mm⁻¹
α = 92.955 (1)°	T = 296 K
β = 97.054 (1)°	Block, red
γ = 108.612 (1)°	0.20 × 0.18 × 0.15 mm
V = 1167.17 (12) Å³

Data collection top

Bruker APEXII area-detector diffractometer	4123 independent reflections
Radiation source: fine-focus sealed tube	3820 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.017
φ and ω scan	θ_max = 25.2°, θ_min = 1.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −10→5
T_min = 0.215, T_max = 0.296	k = −12→12
6026 measured reflections	l = −15→15

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)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.055	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	w = 1/[σ²(F_o²) + (0.0283P)² + 1.940P] where P = (F_o² + 2F_c²)/3
4123 reflections	(Δ/σ)_max = 0.001
397 parameters	Δρ_max = 0.87 e Å⁻³
12 restraints	Δρ_min = −1.35 e Å⁻³

Crystal data top

[CoEr₂(C₅H₂N₂O₄)₂(SO₄)₂(H₂O)₄]·H₂O	γ = 108.612 (1)°
M_r = 983.84	V = 1167.17 (12) Å³
Triclinic, P1	Z = 2
a = 9.0512 (5) Å	Mo Kα radiation
b = 10.6827 (6) Å	µ = 8.12 mm⁻¹
c = 12.8945 (8) Å	T = 296 K
α = 92.955 (1)°	0.20 × 0.18 × 0.15 mm
β = 97.054 (1)°

Data collection top

Bruker APEXII area-detector diffractometer	4123 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	3820 reflections with I > 2σ(I)
T_min = 0.215, T_max = 0.296	R_int = 0.017
6026 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.023	12 restraints
wR(F²) = 0.055	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	Δρ_max = 0.87 e Å⁻³
4123 reflections	Δρ_min = −1.35 e Å⁻³
397 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
Er1	−0.09070 (2)	0.049642 (19)	0.366467 (14)	0.01288 (7)
Er2	−0.37193 (2)	0.088827 (18)	−0.105666 (14)	0.01193 (7)
Co1	0.34879 (7)	0.28628 (6)	0.27282 (4)	0.01585 (14)
S1	−0.22681 (13)	−0.07707 (11)	0.09734 (8)	0.0129 (2)
S2	−0.07687 (14)	−0.27513 (11)	0.40191 (9)	0.0170 (2)
C1	0.4802 (5)	0.0827 (4)	0.6454 (3)	0.0145 (9)
C2	0.5054 (5)	0.1537 (4)	0.5507 (3)	0.0152 (9)
C3	0.6350 (6)	0.2989 (5)	0.4510 (4)	0.0212 (10)
H3	0.7175	0.3621	0.4271	0.025*
C4	0.4062 (5)	0.1634 (4)	0.4630 (3)	0.0150 (9)
C5	0.2387 (5)	0.1004 (4)	0.4232 (3)	0.0144 (9)
C6	0.5165 (5)	0.1950 (4)	0.1209 (3)	0.0144 (9)
C7	0.5691 (6)	0.3402 (5)	0.1209 (4)	0.0177 (10)
C8	0.5776 (6)	0.5343 (5)	0.1817 (4)	0.0235 (11)
H8	0.5609	0.6028	0.2209	0.028*
C9	0.6679 (6)	0.4298 (4)	0.0658 (4)	0.0196 (10)
C10	0.7520 (6)	0.4192 (5)	−0.0250 (4)	0.0218 (11)
N1	0.6495 (5)	0.2411 (4)	0.5397 (3)	0.0190 (9)
N2	0.4904 (5)	0.2554 (4)	0.4025 (3)	0.0169 (8)
N3	0.5133 (5)	0.4078 (4)	0.1927 (3)	0.0189 (9)
N4	0.6703 (5)	0.5521 (4)	0.1067 (3)	0.0249 (9)
O1	−0.2200 (4)	0.0083 (3)	0.0104 (2)	0.0208 (7)
O2	−0.3866 (4)	−0.1266 (3)	0.1256 (3)	0.0224 (7)
O3	−0.1750 (4)	−0.1884 (3)	0.0667 (3)	0.0245 (8)
O4	−0.1162 (4)	0.0023 (3)	0.1883 (2)	0.0229 (8)
O5	−0.1393 (4)	−0.1746 (3)	0.3560 (2)	0.0218 (7)
O6	−0.1995 (5)	−0.4018 (4)	0.3964 (3)	0.0407 (10)
O7	−0.0089 (4)	−0.2307 (3)	0.5147 (2)	0.0235 (8)
O8	0.0526 (4)	−0.2828 (4)	0.3446 (3)	0.0278 (8)
O9	0.1450 (4)	0.0157 (3)	0.4693 (2)	0.0171 (7)
O10	0.1848 (4)	0.1367 (3)	0.3383 (2)	0.0182 (7)
O11	0.3504 (4)	−0.0057 (3)	0.6478 (2)	0.0183 (7)
O12	0.5935 (4)	0.1177 (3)	0.7192 (2)	0.0235 (8)
O13	0.4190 (4)	0.1442 (3)	0.1823 (2)	0.0178 (7)
O14	0.5640 (4)	0.1192 (3)	0.0648 (2)	0.0164 (7)
O15	0.7324 (5)	0.3048 (3)	−0.0682 (3)	0.0322 (9)
O16	0.8340 (5)	0.5232 (3)	−0.0549 (3)	0.0367 (10)
H2	0.726 (7)	0.631 (3)	0.097 (5)	0.055*
H1	0.739 (4)	0.250 (6)	0.576 (5)	0.055*
O1W	−0.1359 (4)	0.1275 (4)	−0.1711 (3)	0.0261 (8)
H1W	−0.120 (7)	0.159 (6)	−0.227 (3)	0.039*
H2W	−0.050 (4)	0.140 (6)	−0.135 (4)	0.039*
O2W	0.1566 (5)	0.2533 (4)	0.1512 (3)	0.0285 (8)
H3W	0.164 (8)	0.320 (4)	0.122 (4)	0.043*
H4W	0.121 (7)	0.182 (3)	0.118 (4)	0.043*
O3W	0.2893 (6)	0.4288 (4)	0.3606 (3)	0.0376 (10)
H5W	0.226 (7)	0.456 (7)	0.326 (5)	0.056*
H6W	0.290 (9)	0.416 (7)	0.422 (2)	0.056*
O4W	−0.1271 (5)	0.2319 (4)	0.2783 (3)	0.0366 (10)
H7W	−0.072 (7)	0.310 (3)	0.286 (5)	0.055*
H8W	−0.106 (8)	0.223 (7)	0.220 (3)	0.055*
O5W	0.0527 (6)	0.4842 (4)	0.2458 (3)	0.0433 (11)
H9W	0.044 (9)	0.557 (4)	0.269 (5)	0.065*
H10W	0.079 (9)	0.499 (7)	0.185 (3)	0.065*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Er1	0.01014 (12)	0.01703 (11)	0.01108 (11)	0.00352 (8)	0.00105 (8)	0.00507 (8)
Er2	0.01019 (12)	0.01510 (11)	0.01112 (11)	0.00425 (8)	0.00202 (8)	0.00503 (8)
Co1	0.0167 (3)	0.0187 (3)	0.0132 (3)	0.0060 (3)	0.0037 (2)	0.0058 (2)
S1	0.0105 (6)	0.0177 (5)	0.0113 (5)	0.0056 (4)	0.0012 (4)	0.0046 (4)
S2	0.0165 (6)	0.0160 (5)	0.0170 (5)	0.0042 (5)	−0.0009 (5)	0.0020 (4)
C1	0.014 (2)	0.024 (2)	0.010 (2)	0.013 (2)	0.0026 (18)	0.0040 (18)
C2	0.009 (2)	0.021 (2)	0.015 (2)	0.0033 (19)	0.0025 (18)	0.0037 (18)
C3	0.017 (3)	0.025 (3)	0.021 (2)	0.003 (2)	0.005 (2)	0.010 (2)
C4	0.017 (3)	0.021 (2)	0.009 (2)	0.007 (2)	0.0039 (18)	0.0029 (17)
C5	0.013 (2)	0.021 (2)	0.012 (2)	0.0077 (19)	0.0023 (18)	0.0007 (18)
C6	0.010 (2)	0.018 (2)	0.013 (2)	0.0030 (19)	−0.0023 (18)	0.0039 (18)
C7	0.015 (2)	0.019 (2)	0.018 (2)	0.0043 (19)	0.0024 (19)	0.0044 (18)
C8	0.031 (3)	0.018 (2)	0.023 (2)	0.007 (2)	0.011 (2)	0.0044 (19)
C9	0.020 (3)	0.016 (2)	0.021 (2)	0.003 (2)	0.004 (2)	0.0038 (19)
C10	0.022 (3)	0.019 (2)	0.023 (2)	0.003 (2)	0.009 (2)	0.006 (2)
N1	0.008 (2)	0.026 (2)	0.0180 (19)	0.0005 (17)	−0.0027 (16)	0.0045 (17)
N2	0.014 (2)	0.021 (2)	0.0164 (19)	0.0049 (16)	0.0034 (16)	0.0049 (16)
N3	0.023 (2)	0.016 (2)	0.0168 (19)	0.0049 (17)	0.0050 (17)	0.0012 (15)
N4	0.030 (3)	0.016 (2)	0.027 (2)	0.0035 (19)	0.0112 (19)	0.0055 (18)
O1	0.0156 (18)	0.0305 (19)	0.0197 (16)	0.0097 (15)	0.0039 (14)	0.0155 (14)
O2	0.0127 (18)	0.0340 (19)	0.0241 (17)	0.0097 (15)	0.0060 (14)	0.0164 (15)
O3	0.028 (2)	0.0163 (17)	0.0333 (19)	0.0085 (15)	0.0146 (16)	0.0047 (14)
O4	0.0192 (19)	0.0291 (19)	0.0143 (16)	0.0004 (15)	−0.0006 (14)	0.0032 (14)
O5	0.0226 (19)	0.0201 (17)	0.0219 (17)	0.0079 (15)	−0.0028 (14)	0.0022 (14)
O6	0.030 (2)	0.023 (2)	0.054 (3)	−0.0059 (17)	−0.0115 (19)	0.0110 (18)
O7	0.034 (2)	0.0225 (18)	0.0148 (16)	0.0116 (16)	0.0009 (15)	0.0048 (13)
O8	0.026 (2)	0.044 (2)	0.0189 (17)	0.0186 (17)	0.0052 (15)	0.0015 (15)
O9	0.0104 (16)	0.0256 (18)	0.0136 (15)	0.0025 (14)	0.0031 (13)	0.0080 (13)
O10	0.0124 (17)	0.0270 (18)	0.0146 (15)	0.0044 (14)	0.0032 (13)	0.0082 (13)
O11	0.0102 (17)	0.0265 (18)	0.0170 (16)	0.0035 (14)	0.0018 (13)	0.0079 (13)
O12	0.0103 (17)	0.038 (2)	0.0179 (16)	0.0024 (15)	−0.0020 (14)	0.0098 (15)
O13	0.0208 (18)	0.0150 (16)	0.0169 (15)	0.0024 (14)	0.0082 (14)	0.0045 (13)
O14	0.0190 (18)	0.0136 (15)	0.0161 (15)	0.0036 (13)	0.0051 (13)	0.0014 (12)
O15	0.041 (2)	0.0173 (18)	0.036 (2)	0.0022 (16)	0.0194 (18)	0.0018 (15)
O16	0.050 (3)	0.0216 (19)	0.040 (2)	0.0056 (18)	0.026 (2)	0.0105 (16)
O1W	0.0148 (19)	0.046 (2)	0.0222 (18)	0.0137 (17)	0.0050 (15)	0.0139 (17)
O2W	0.032 (2)	0.030 (2)	0.0228 (19)	0.0108 (19)	−0.0028 (16)	0.0054 (16)
O3W	0.052 (3)	0.035 (2)	0.031 (2)	0.024 (2)	0.001 (2)	0.0002 (18)
O4W	0.047 (3)	0.025 (2)	0.033 (2)	0.0063 (19)	−0.001 (2)	0.0113 (18)
O5W	0.063 (3)	0.035 (2)	0.043 (2)	0.025 (2)	0.025 (2)	0.009 (2)

Geometric parameters (Å, º) top

Er1—O11ⁱ	2.227 (3)	C3—H3	0.9300
Er1—O7ⁱ	2.268 (3)	C4—N2	1.380 (6)
Er1—O5	2.286 (3)	C4—C5	1.462 (6)
Er1—O4	2.294 (3)	C5—O9	1.258 (5)
Er1—O9ⁱ	2.324 (3)	C5—O10	1.272 (5)
Er1—O4W	2.396 (4)	C6—O14	1.267 (5)
Er1—O10	2.447 (3)	C6—O13	1.269 (5)
Er1—O9	2.508 (3)	C6—C7	1.470 (6)
Er1—C5	2.848 (4)	C6—Er2^v	2.879 (4)
Er2—O15ⁱⁱ	2.198 (3)	C7—C9	1.378 (7)
Er2—O12ⁱⁱⁱ	2.291 (3)	C7—N3	1.383 (6)
Er2—O1	2.292 (3)	C8—N3	1.313 (6)
Er2—O1W	2.316 (4)	C8—N4	1.338 (6)
Er2—O2^iv	2.333 (3)	C8—H8	0.9300
Er2—O14ⁱⁱ	2.373 (3)	C9—N4	1.376 (6)
Er2—O14^v	2.474 (3)	C9—C10	1.492 (7)
Er2—O13^v	2.514 (3)	C10—O16	1.234 (6)
Er2—C6^v	2.879 (4)	C10—O15	1.266 (6)
Er2—Er2^iv	3.9596 (4)	N1—H1	0.86 (5)
Co1—N3	2.062 (4)	N4—H2	0.86 (4)
Co1—N2	2.085 (4)	O2—Er2^iv	2.333 (3)
Co1—O3W	2.093 (4)	O7—Er1ⁱ	2.268 (3)
Co1—O10	2.099 (3)	O9—Er1ⁱ	2.324 (3)
Co1—O2W	2.120 (4)	O11—Er1ⁱ	2.227 (3)
Co1—O13	2.165 (3)	O12—Er2^vi	2.291 (3)
S1—O3	1.464 (3)	O13—Er2^v	2.514 (3)
S1—O4	1.471 (3)	O14—Er2^vii	2.373 (3)
S1—O2	1.471 (3)	O14—Er2^v	2.474 (3)
S1—O1	1.477 (3)	O15—Er2^vii	2.198 (3)
S2—O6	1.443 (4)	O1W—H1W	0.82 (5)
S2—O5	1.481 (3)	O1W—H2W	0.82 (5)
S2—O8	1.482 (4)	O2W—H3W	0.81 (4)
S2—O7	1.497 (3)	O2W—H4W	0.80 (4)
C1—O11	1.255 (6)	O3W—H5W	0.82 (7)
C1—O12	1.256 (5)	O3W—H6W	0.81 (3)
C1—C2	1.474 (6)	O4W—H7W	0.82 (4)
C2—N1	1.369 (6)	O4W—H8W	0.81 (5)
C2—C4	1.385 (6)	O5W—H9W	0.85 (5)
C3—N2	1.304 (6)	O5W—H10W	0.86 (5)
C3—N1	1.339 (6)

O11ⁱ—Er1—O7ⁱ	103.78 (12)	O2W—Co1—O13	87.26 (13)
O11ⁱ—Er1—O5	87.24 (12)	O3—S1—O4	108.4 (2)
O7ⁱ—Er1—O5	140.03 (11)	O3—S1—O2	110.1 (2)
O11ⁱ—Er1—O4	89.33 (12)	O4—S1—O2	109.7 (2)
O7ⁱ—Er1—O4	137.77 (12)	O3—S1—O1	109.2 (2)
O5—Er1—O4	79.46 (12)	O4—S1—O1	107.83 (19)
O11ⁱ—Er1—O9ⁱ	77.27 (11)	O2—S1—O1	111.55 (19)
O7ⁱ—Er1—O9ⁱ	71.65 (11)	O6—S2—O5	111.1 (2)
O5—Er1—O9ⁱ	73.70 (11)	O6—S2—O8	112.1 (2)
O4—Er1—O9ⁱ	150.39 (11)	O5—S2—O8	107.4 (2)
O11ⁱ—Er1—O4W	77.71 (14)	O6—S2—O7	108.6 (2)
O7ⁱ—Er1—O4W	73.79 (12)	O5—S2—O7	109.60 (18)
O5—Er1—O4W	145.94 (13)	O8—S2—O7	107.9 (2)
O4—Er1—O4W	70.10 (13)	O11—C1—O12	124.8 (4)
O9ⁱ—Er1—O4W	130.42 (13)	O11—C1—C2	119.4 (4)
O11ⁱ—Er1—O10	162.82 (11)	O12—C1—C2	115.8 (4)
O7ⁱ—Er1—O10	77.34 (12)	N1—C2—C4	104.3 (4)
O5—Er1—O10	102.96 (12)	N1—C2—C1	121.7 (4)
O4—Er1—O10	79.20 (11)	C4—C2—C1	133.7 (4)
O9ⁱ—Er1—O10	118.64 (10)	N2—C3—N1	111.4 (4)
O4W—Er1—O10	86.33 (13)	N2—C3—H3	124.3
O11ⁱ—Er1—O9	145.10 (10)	N1—C3—H3	124.3
O7ⁱ—Er1—O9	75.86 (11)	N2—C4—C2	109.5 (4)
O5—Er1—O9	73.80 (11)	N2—C4—C5	115.7 (4)
O4—Er1—O9	114.74 (11)	C2—C4—C5	134.8 (4)
O9ⁱ—Er1—O9	69.47 (12)	O9—C5—O10	118.6 (4)
O4W—Er1—O9	132.82 (13)	O9—C5—C4	123.8 (4)
O10—Er1—O9	52.05 (10)	O10—C5—C4	117.6 (4)
O11ⁱ—Er1—C5	169.83 (11)	O9—C5—Er1	61.7 (2)
O7ⁱ—Er1—C5	71.00 (13)	O10—C5—Er1	58.9 (2)
O5—Er1—C5	91.51 (12)	C4—C5—Er1	163.6 (3)
O4—Er1—C5	100.37 (12)	O14—C6—O13	118.8 (4)
O9ⁱ—Er1—C5	92.68 (11)	O14—C6—C7	124.0 (4)
O4W—Er1—C5	108.36 (14)	O13—C6—C7	117.2 (4)
O10—Er1—C5	26.44 (11)	O14—C6—Er2^v	58.8 (2)
O9—Er1—C5	26.19 (11)	O13—C6—Er2^v	60.7 (2)
O15ⁱⁱ—Er2—O12ⁱⁱⁱ	89.96 (13)	C7—C6—Er2^v	172.0 (3)
O15ⁱⁱ—Er2—O1	102.94 (13)	C9—C7—N3	109.4 (4)
O12ⁱⁱⁱ—Er2—O1	139.27 (12)	C9—C7—C6	134.6 (4)
O15ⁱⁱ—Er2—O1W	79.51 (14)	N3—C7—C6	116.0 (4)
O12ⁱⁱⁱ—Er2—O1W	69.98 (12)	N3—C8—N4	111.3 (4)
O1—Er2—O1W	74.63 (12)	N3—C8—H8	124.3
O15ⁱⁱ—Er2—O2^iv	85.40 (13)	N4—C8—H8	124.3
O12ⁱⁱⁱ—Er2—O2^iv	78.38 (12)	N4—C9—C7	104.8 (4)
O1—Er2—O2^iv	140.26 (11)	N4—C9—C10	120.1 (4)
O1W—Er2—O2^iv	144.73 (11)	C7—C9—C10	134.9 (4)
O15ⁱⁱ—Er2—O14ⁱⁱ	77.81 (12)	O16—C10—O15	124.0 (5)
O12ⁱⁱⁱ—Er2—O14ⁱⁱ	149.10 (12)	O16—C10—C9	117.7 (4)
O1—Er2—O14ⁱⁱ	71.57 (11)	O15—C10—C9	118.3 (4)
O1W—Er2—O14ⁱⁱ	133.35 (12)	C3—N1—C2	108.8 (4)
O2^iv—Er2—O14ⁱⁱ	72.50 (11)	C3—N1—H1	123 (5)
O15ⁱⁱ—Er2—O14^v	146.41 (12)	C2—N1—H1	127 (5)
O12ⁱⁱⁱ—Er2—O14^v	111.88 (11)	C3—N2—C4	106.0 (4)
O1—Er2—O14^v	77.45 (11)	C3—N2—Co1	141.3 (3)
O1W—Er2—O14^v	131.03 (12)	C4—N2—Co1	112.6 (3)
O2^iv—Er2—O14^v	75.04 (11)	C8—N3—C7	106.0 (4)
O14ⁱⁱ—Er2—O14^v	70.43 (11)	C8—N3—Co1	139.7 (3)
O15ⁱⁱ—Er2—O13^v	161.49 (12)	C7—N3—Co1	114.1 (3)
O12ⁱⁱⁱ—Er2—O13^v	80.41 (11)	C8—N4—C9	108.5 (4)
O1—Er2—O13^v	75.46 (11)	C8—N4—H2	120 (4)
O1W—Er2—O13^v	82.34 (12)	C9—N4—H2	131 (4)
O2^iv—Er2—O13^v	107.80 (11)	S1—O1—Er2	143.0 (2)
O14ⁱⁱ—Er2—O13^v	118.04 (10)	S1—O2—Er2^iv	142.13 (19)
O14^v—Er2—O13^v	51.89 (10)	S1—O4—Er1	142.7 (2)
O15ⁱⁱ—Er2—C6^v	171.02 (13)	S2—O5—Er1	141.0 (2)
O12ⁱⁱⁱ—Er2—C6^v	98.50 (12)	S2—O7—Er1ⁱ	143.41 (19)
O1—Er2—C6^v	72.49 (12)	C5—O9—Er1ⁱ	143.6 (3)
O1W—Er2—C6^v	106.14 (13)	C5—O9—Er1	92.2 (3)
O2^iv—Er2—C6^v	93.33 (12)	Er1ⁱ—O9—Er1	110.53 (12)
O14ⁱⁱ—Er2—C6^v	93.33 (11)	C5—O10—Co1	115.3 (3)
O14^v—Er2—C6^v	26.00 (11)	C5—O10—Er1	94.6 (3)
O13^v—Er2—C6^v	26.10 (11)	Co1—O10—Er1	144.42 (15)
O15ⁱⁱ—Er2—Er2^iv	113.19 (9)	C1—O11—Er1ⁱ	144.9 (3)
O12ⁱⁱⁱ—Er2—Er2^iv	138.32 (8)	C1—O12—Er2^vi	136.0 (3)
O1—Er2—Er2^iv	71.02 (8)	C6—O13—Co1	114.4 (3)
O1W—Er2—Er2^iv	145.23 (8)	C6—O13—Er2^v	93.2 (3)
O2^iv—Er2—Er2^iv	70.03 (8)	Co1—O13—Er2^v	150.77 (15)
O14ⁱⁱ—Er2—Er2^iv	36.06 (7)	C6—O14—Er2^vii	141.8 (3)
O14^v—Er2—Er2^iv	34.37 (7)	C6—O14—Er2^v	95.2 (3)
O13^v—Er2—Er2^iv	84.04 (7)	Er2^vii—O14—Er2^v	109.57 (11)
C6^v—Er2—Er2^iv	58.22 (9)	C10—O15—Er2^vii	158.3 (3)
N3—Co1—N2	102.00 (15)	Er2—O1W—H1W	123 (4)
N3—Co1—O3W	100.19 (16)	Er2—O1W—H2W	125 (4)
N2—Co1—O3W	92.08 (15)	H1W—O1W—H2W	108 (6)
N3—Co1—O10	170.48 (14)	Co1—O2W—H3W	111 (5)
N2—Co1—O10	78.70 (13)	Co1—O2W—H4W	119 (5)
O3W—Co1—O10	89.25 (16)	H3W—O2W—H4W	119 (6)
N3—Co1—O2W	95.07 (15)	Co1—O3W—H5W	112 (5)
N2—Co1—O2W	160.56 (15)	Co1—O3W—H6W	113 (5)
O3W—Co1—O2W	94.00 (16)	H5W—O3W—H6W	126 (7)
O10—Co1—O2W	82.93 (14)	Er1—O4W—H7W	130 (5)
N3—Co1—O13	77.96 (13)	Er1—O4W—H8W	107 (5)
N2—Co1—O13	87.28 (14)	H7W—O4W—H8W	91 (7)
O3W—Co1—O13	177.87 (16)	H9W—O5W—H10W	104 (7)
O10—Co1—O13	92.62 (12)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···O8^viii	0.86 (5)	1.95 (5)	2.806 (6)	176 (7)
O1W—H1W···O8^v	0.82 (5)	2.08 (5)	2.885 (6)	166 (5)
N4—H2···O3^ix	0.86 (4)	1.93 (3)	2.785 (5)	172 (7)
O1W—H2W···O3^v	0.82 (5)	2.01 (4)	2.822 (5)	170 (4)
O1W—H2W···O4^v	0.82 (5)	2.58 (5)	3.048 (5)	118 (5)
O2W—H3W···O16^x	0.81 (4)	1.92 (5)	2.730 (5)	176 (8)
O2W—H4W···O3^v	0.80 (4)	2.49 (5)	2.897 (5)	113 (4)
O3W—H5W···O5W	0.82 (7)	1.89 (7)	2.692 (7)	169 (7)
O3W—H6W···O6ⁱ	0.81 (3)	2.57 (4)	3.336 (6)	158 (8)
O4W—H7W···O5W	0.82 (4)	1.98 (4)	2.752 (6)	158 (6)
O4W—H8W···O2W	0.81 (5)	2.57 (7)	3.167 (6)	132 (6)
O5W—H9W···O8^xi	0.85 (5)	1.90 (5)	2.737 (6)	169 (5)
O5W—H10W···O16^x	0.86 (5)	1.97 (6)	2.787 (6)	159 (7)
C3—H3···O6^ix	0.93	2.46	3.224 (7)	140

Symmetry codes: (i) −x, −y, −z+1; (v) −x, −y, −z; (viii) −x+1, −y, −z+1; (ix) x+1, y+1, z; (x) −x+1, −y+1, −z; (xi) x, y+1, z.

Experimental details

Crystal data
Chemical formula	[CoEr₂(C₅H₂N₂O₄)₂(SO₄)₂(H₂O)₄]·H₂O
M_r	983.84
Crystal system, space group	Triclinic, P1
Temperature (K)	296
a, b, c (Å)	9.0512 (5), 10.6827 (6), 12.8945 (8)
α, β, γ (°)	92.955 (1), 97.054 (1), 108.612 (1)
V (Å³)	1167.17 (12)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	8.12
Crystal size (mm)	0.20 × 0.18 × 0.15

Data collection
Diffractometer	Bruker APEXII area-detector
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.215, 0.296
No. of measured, independent and observed [I > 2σ(I)] reflections	6026, 4123, 3820
R_int	0.017
(sin θ/λ)_max (Å⁻¹)	0.599

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.023, 0.055, 1.03
No. of reflections	4123
No. of parameters	397
No. of restraints	12
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.87, −1.35

Computer programs: APEX2 (Bruker, 2004), SAINT (Bruker, 2004), SAINT (Bruker, 2004, SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···O8ⁱ	0.86 (5)	1.95 (5)	2.806 (6)	176 (7)
O1W—H1W···O8ⁱⁱ	0.82 (5)	2.08 (5)	2.885 (6)	166 (5)
N4—H2···O3ⁱⁱⁱ	0.86 (4)	1.93 (3)	2.785 (5)	172 (7)
O1W—H2W···O3ⁱⁱ	0.82 (5)	2.01 (4)	2.822 (5)	170 (4)
O1W—H2W···O4ⁱⁱ	0.82 (5)	2.58 (5)	3.048 (5)	118 (5)
O2W—H3W···O16^iv	0.81 (4)	1.92 (5)	2.730 (5)	176 (8)
O2W—H4W···O3ⁱⁱ	0.80 (4)	2.49 (5)	2.897 (5)	113 (4)
O3W—H5W···O5W	0.82 (7)	1.89 (7)	2.692 (7)	169 (7)
O3W—H6W···O6^v	0.81 (3)	2.57 (4)	3.336 (6)	158 (8)
O4W—H7W···O5W	0.82 (4)	1.98 (4)	2.752 (6)	158 (6)
O4W—H8W···O2W	0.81 (5)	2.57 (7)	3.167 (6)	132 (6)
O5W—H9W···O8^vi	0.85 (5)	1.90 (5)	2.737 (6)	169 (5)
O5W—H10W···O16^iv	0.86 (5)	1.97 (6)	2.787 (6)	159 (7)
C3—H3···O6ⁱⁱⁱ	0.93	2.46	3.224 (7)	140

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

Acknowledgements

The author acknowledges South China Normal University for supporting this work.

References

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