Poly[[tetra­aqua­bis(1H-imidazole-κN3)bis­[2-(oxaloamino)benzoato(3–)]dicopper(II)barium(II)] dihydrate]

Mei, C.; Li, K.; Zhang, P.

doi:10.1107/S1600536808000597

metal-organic compounds

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ISSN: 2056-9890

Volume 64| Part 2| February 2008| Page m356

doi:10.1107/S1600536808000597

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Poly[[tetraaquabis(1H-imidazole-κN³)bis[2-(oxaloamino)benzoato(3–)]dicopper(II)barium(II)] dihydrate]

Chongzhen Mei,^a ^* Kaihui Li ^a and Peng Zhang ^a

^aInstitute of Environmental and Municipal Engineering, North China University of Water Conservancy and Electric Power, Zhengzhou 450011, People's Republic of China
^*Correspondence e-mail: meichongzhen@ncwu.edu.cn

(Received 19 November 2007; accepted 7 January 2008; online 16 January 2008)

In the title coordination polymer, {[BaCu₂(C₉H₄NO₅)₂(C₃H₄N₂)₂(H₂O)₄]·2H₂O}_n, the Ba²⁺ cation is decacoordinate, ligated by four aqua ligands and four [Cu(C₉H₄O₅N)(C₃H₄N₂)] `complex ligands'. The Cu^II-containing complex-ligands are bridged by the Ba²⁺ cations, resulting in a one-dimensional polymeric chain structure. The crystal structure is maintained via N—H⋯O and O—H⋯O hydrogen bonds. There is one disordered solvent water molecule in the asymmetric unit, with occupancies of 0.44 (2) and 0.56 (2).

Related literature

For related literature, see: Gao et al. (2001 ); Kahn (1993 ); Zang et al. (2003 ).

Experimental

Crystal data

[BaCu₂(C₉H₄NO₅)₂(C₃H₄N₂)₂(H₂O)₄]·2H₂O
M_r = 920.94
Monoclinic, P 2/c
a = 10.662 (3) Å
b = 6.9165 (18) Å
c = 21.335 (5) Å
β = 101.146 (4)°
V = 1543.6 (7) Å³
Z = 2
Mo Kα radiation
μ = 2.71 mm⁻¹
T = 293 (2) K
0.3 × 0.2 × 0.2 mm

Data collection

Bruker SMART CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2000 ) T_min = 0.525, T_max = 0.583
7263 measured reflections
2713 independent reflections
2398 reflections with I > 2σ(I)
R_int = 0.084

Refinement

R[F² > 2σ(F²)] = 0.035
wR(F²) = 0.089
S = 1.01
2713 reflections
226 parameters
H-atom parameters constrained
Δρ_max = 0.85 e Å⁻³
Δρ_min = −0.65 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N3—H3A⋯O1ⁱ	0.86	1.95	2.804 (5)	177
O5—H5B⋯O4ⁱⁱ	0.85	1.99	2.827 (5)	169
O5—H5B⋯O8ⁱⁱ	0.85	2.58	3.047 (5)	116
O9—H9A⋯O8ⁱⁱⁱ	0.95	2.08	2.915 (5)	145
Symmetry codes: (i) -x+2, -y+2, -z+2; (ii) $[x, -y+2, z-{\script{1\over 2}}]$ ; (iii) -x+1, -y+1, -z+2.

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: publCIF (Westrip, 2008 ).

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808000597/pk2076sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536808000597/pk2076Isup2.hkl

checkCIF report

Comment top

Designing metal-containing building blocks to spontaneously assembly infinite molecular architectures is of considerable interest recently as a result of the peculiar magnetic exchange interactions between metal ions through bridging ligands (Kahn, 1993). Among many other methods, the "complex as ligand" approach, i.e. using metal cations to link reactively stable coordination compounds that contain potential bridging blocks, is particularly suitable for designing heteropolymetallic compounds, ranging from discrete entities to three-dimensional architectures. (Gao et al., 2001)

In the title compound, Cu^II adopts a square planar geometry, coordinating to O3, O4 and N1 from the oxamato-N-benzoate and N2 from the imidazole ligand to afford a Cu-containing "ligand". Ba^II, lying on the 2-fold axis, is decacoordinate and bridges these Cu-ligands to form one-dimensional chains along the c axis.

Related literature top

For related literature, see: Gao et al. (2001); Kahn (1993); Zang et al. (2003).

Experimental top

0.232 g (1 mmol) oxamato-N-benzoic acid (Zang et al., 2003) and 0.12 g (3 mmol) were dissolved in 20 ml water. To this solution, 0.17 g (1 mmol) CuCl₂.2H₂O and 0.068 g (1 mmol) imidazole were added. After stirring for an hour, 0.208 g (1 mmol) BaCl₂ was added. The solution was filtered after stirring for another hour. Evaporation of the filtrate gave red single crystals of the title compound in one week.

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SMART (Bruker, 2000); data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL (Bruker, 2000); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: publCIF (Westrip, 2008).

Figures top

	Fig. 1. Asymmetric unit of the title compound. Displacement ellipsoids are drawn at the 50% probability level. H atoms are represented by circles of arbitrary size. A disordered solvent water (O10) molecule has been omitted for clarity. Symmetry-equivalent O atoms generated about the Ba1 atom are at (1 - x, y, 1.5 - z), (1 - x, 2 - y, 2 - z) and (x, 2 - y, z - 1/2).
	Fig. 2. The one-dimensional polymeric chain viewed along the c axis. H atoms, aqueous ligands and solvent water molecules are omitted for clarity.

Poly[[tetraaquabis(1H-imidazole-κN³)bis[2- (oxaloamino)benzoato(3-)]dicopper(II)barium(II)] dihydrate] top

Crystal data top

[BaCu₂(C₉H₄NO₅)₂(C₃H₄N₂)₂(H₂O)₄]·2H₂O	F(000) = 912
M_r = 920.94	D_x = 1.981 Mg m⁻³
Monoclinic, P2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yc	Cell parameters from 857 reflections
a = 10.662 (3) Å	θ = 3.0–27.3°
b = 6.9165 (18) Å	µ = 2.71 mm⁻¹
c = 21.335 (5) Å	T = 293 K
β = 101.146 (4)°	Block, red
V = 1543.6 (7) Å³	0.3 × 0.2 × 0.2 mm
Z = 2

Data collection top

Bruker SMART CCD area-detector diffractometer	2713 independent reflections
Radiation source: fine-focus sealed tube	2398 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.084
ϕ and ω scans	θ_max = 25.0°, θ_min = 2.5°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −12→12
T_min = 0.525, T_max = 0.583	k = −8→8
7263 measured reflections	l = −25→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)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.089	H-atom parameters constrained
S = 1.01	w = 1/[σ²(F_o²) + (0.04P)²] where P = (F_o² + 2F_c²)/3
2713 reflections	(Δ/σ)_max = 0.001
226 parameters	Δρ_max = 0.86 e Å⁻³
0 restraints	Δρ_min = −0.65 e Å⁻³

Crystal data top

[BaCu₂(C₉H₄NO₅)₂(C₃H₄N₂)₂(H₂O)₄]·2H₂O	V = 1543.6 (7) Å³
M_r = 920.94	Z = 2
Monoclinic, P2/c	Mo Kα radiation
a = 10.662 (3) Å	µ = 2.71 mm⁻¹
b = 6.9165 (18) Å	T = 293 K
c = 21.335 (5) Å	0.3 × 0.2 × 0.2 mm
β = 101.146 (4)°

Data collection top

Bruker SMART CCD area-detector diffractometer	2713 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2000)	2398 reflections with I > 2σ(I)
T_min = 0.525, T_max = 0.583	R_int = 0.084
7263 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.035	0 restraints
wR(F²) = 0.089	H-atom parameters constrained
S = 1.01	Δρ_max = 0.86 e Å⁻³
2713 reflections	Δρ_min = −0.65 e Å⁻³
226 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 > 2σ(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	Occ. (<1)
Ba1	0.5000	0.90568 (5)	0.7500	0.03268 (14)
Cu2	0.70008 (4)	0.79877 (8)	1.03715 (2)	0.03358 (16)
C1	0.4210 (4)	0.7210 (6)	0.9961 (2)	0.0308 (9)
C2	0.3109 (4)	0.6829 (7)	0.9499 (2)	0.0413 (10)
H2	0.3156	0.6890	0.9069	0.050*
C3	0.1959 (4)	0.6366 (7)	0.9667 (2)	0.0459 (12)
H3	0.1245	0.6136	0.9350	0.055*
C4	0.1856 (4)	0.6243 (7)	1.0289 (2)	0.0460 (12)
H4	0.1082	0.5917	1.0401	0.055*
C5	0.2922 (4)	0.6609 (7)	1.0754 (2)	0.0415 (10)
H5	0.2856	0.6533	1.1182	0.050*
C6	0.4103 (4)	0.7096 (6)	1.0598 (2)	0.0334 (9)
C7	0.5146 (4)	0.7449 (7)	1.1180 (2)	0.0362 (10)
C8	1.0359 (4)	0.7848 (9)	1.1711 (2)	0.0550 (14)
H8	1.0897	0.7403	1.2078	0.066*
C9	0.9614 (4)	0.9421 (7)	1.0840 (2)	0.0464 (12)
H9	0.9563	1.0274	1.0499	0.056*
C10	0.9169 (4)	0.7209 (8)	1.1470 (2)	0.0479 (12)
H10	0.8736	0.6250	1.1648	0.058*
C12	0.5519 (4)	0.7837 (6)	0.91832 (19)	0.0345 (10)
C13	0.6890 (4)	0.8380 (7)	0.91134 (19)	0.0339 (9)
N1	0.5387 (3)	0.7682 (5)	0.97887 (15)	0.0301 (7)
N2	0.8704 (3)	0.8215 (6)	1.09186 (17)	0.0390 (8)
N3	1.0623 (3)	0.9254 (6)	1.13173 (18)	0.0484 (10)
H3A	1.1315	0.9922	1.1365	0.058*
O1	0.7097 (3)	0.8641 (5)	0.85734 (13)	0.0460 (8)
O2	0.4736 (3)	0.7653 (6)	0.86823 (14)	0.0549 (10)
O3	0.7724 (2)	0.8539 (5)	0.96263 (13)	0.0412 (7)
O4	0.6293 (3)	0.7678 (5)	1.11137 (13)	0.0466 (8)
O5	0.7323 (3)	1.0322 (6)	0.72527 (16)	0.0648 (10)
H5B	0.7114	1.0964	0.6909	0.097*
H5C	0.7768	0.9304	0.7246	0.097*
O8	0.4863 (3)	0.7515 (5)	1.17116 (14)	0.0462 (8)
O9	0.3581 (4)	0.5293 (6)	0.7463 (2)	0.0893 (13)
H9C	0.2794	0.5576	0.7421	0.134*
H9A	0.3773	0.4384	0.7804	0.134*
O10	0.874 (3)	0.681 (4)	0.7671 (15)	0.143 (6)	0.44 (2)
O10'	0.8713 (19)	0.711 (3)	0.7229 (13)	0.143 (6)	0.56 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba1	0.0323 (2)	0.0479 (2)	0.01666 (19)	0.000	0.00160 (13)	0.000
Cu2	0.0342 (3)	0.0463 (4)	0.0181 (3)	0.0002 (2)	−0.0003 (2)	−0.0013 (2)
C1	0.035 (2)	0.028 (2)	0.029 (2)	0.0008 (17)	0.0056 (17)	−0.0027 (18)
C2	0.044 (2)	0.048 (3)	0.032 (2)	−0.002 (2)	0.0073 (19)	−0.003 (2)
C3	0.037 (2)	0.054 (3)	0.044 (3)	−0.003 (2)	0.000 (2)	−0.006 (3)
C4	0.039 (2)	0.045 (3)	0.056 (3)	−0.006 (2)	0.013 (2)	−0.006 (2)
C5	0.045 (2)	0.044 (3)	0.037 (2)	−0.001 (2)	0.013 (2)	0.004 (2)
C6	0.037 (2)	0.028 (2)	0.034 (2)	0.0018 (17)	0.0045 (18)	−0.0012 (19)
C7	0.041 (2)	0.040 (3)	0.026 (2)	0.0017 (19)	0.0055 (18)	−0.001 (2)
C8	0.040 (2)	0.090 (4)	0.031 (2)	0.007 (3)	−0.004 (2)	0.005 (3)
C9	0.044 (2)	0.063 (3)	0.032 (2)	0.002 (2)	0.007 (2)	0.004 (2)
C10	0.048 (2)	0.066 (3)	0.029 (2)	−0.006 (2)	0.003 (2)	0.007 (2)
C12	0.043 (2)	0.036 (3)	0.023 (2)	0.0002 (19)	0.0032 (18)	0.0035 (19)
C13	0.040 (2)	0.038 (2)	0.022 (2)	−0.0004 (19)	0.0019 (17)	0.000 (2)
N1	0.0336 (16)	0.0324 (19)	0.0228 (17)	0.0026 (14)	0.0013 (13)	0.0009 (15)
N2	0.0354 (18)	0.054 (2)	0.0247 (18)	−0.0018 (17)	−0.0015 (15)	−0.0008 (18)
N3	0.0347 (18)	0.070 (3)	0.039 (2)	−0.0095 (19)	0.0035 (16)	−0.005 (2)
O1	0.0424 (16)	0.074 (2)	0.0213 (15)	−0.0110 (16)	0.0058 (13)	0.0047 (16)
O2	0.0451 (16)	0.095 (3)	0.0201 (16)	−0.0169 (18)	−0.0047 (14)	0.0107 (18)
O3	0.0361 (14)	0.063 (2)	0.0225 (14)	−0.0028 (14)	0.0000 (12)	0.0063 (16)
O4	0.0384 (16)	0.082 (3)	0.0182 (14)	−0.0026 (15)	0.0034 (12)	−0.0059 (16)
O5	0.0491 (18)	0.099 (3)	0.0427 (19)	−0.0122 (19)	−0.0002 (15)	0.023 (2)
O8	0.0517 (17)	0.068 (2)	0.0209 (16)	−0.0074 (16)	0.0120 (13)	−0.0011 (15)
O9	0.126 (3)	0.073 (3)	0.059 (3)	0.002 (3)	−0.008 (3)	0.003 (2)
O10	0.115 (5)	0.122 (8)	0.198 (18)	0.027 (5)	0.045 (14)	−0.028 (15)
O10'	0.115 (5)	0.122 (8)	0.198 (18)	0.027 (5)	0.045 (14)	−0.028 (15)

Geometric parameters (Å, º) top

Ba1—O2ⁱ	2.767 (3)	C5—H5	0.9300
Ba1—O2	2.767 (3)	C6—C7	1.518 (6)
Ba1—O5	2.772 (3)	C7—O8	1.230 (5)
Ba1—O5ⁱ	2.772 (3)	C7—O4	1.268 (5)
Ba1—O1ⁱ	2.889 (3)	C8—C10	1.347 (6)
Ba1—O1	2.889 (3)	C8—N3	1.349 (6)
Ba1—O8ⁱⁱ	2.894 (3)	C8—H8	0.9300
Ba1—O8ⁱⁱⁱ	2.894 (3)	C9—N2	1.314 (6)
Ba1—O9	3.004 (5)	C9—N3	1.335 (6)
Ba1—O9ⁱ	3.004 (4)	C9—H9	0.9300
Cu2—O4	1.894 (3)	C10—N2	1.375 (6)
Cu2—N1	1.930 (3)	C10—H10	0.9300
Cu2—O3	1.934 (3)	C12—O2	1.229 (5)
Cu2—N2	1.966 (3)	C12—N1	1.331 (5)
C1—C6	1.389 (6)	C12—C13	1.544 (5)
C1—C2	1.404 (6)	C13—O1	1.228 (5)
C1—N1	1.412 (5)	C13—O3	1.274 (5)
C2—C3	1.380 (6)	N3—H3A	0.8600
C2—H2	0.9300	O5—H5B	0.8502
C3—C4	1.355 (7)	O5—H5C	0.8500
C3—H3	0.9300	O8—Ba1ⁱⁱ	2.894 (3)
C4—C5	1.379 (6)	O9—H9C	0.8498
C4—H4	0.9300	O9—H9A	0.9530
C5—C6	1.404 (5)

O2ⁱ—Ba1—O2	138.93 (16)	C6—C1—C2	117.4 (3)
O2ⁱ—Ba1—O5	71.64 (10)	C6—C1—N1	120.9 (4)
O2—Ba1—O5	122.44 (9)	C2—C1—N1	121.7 (4)
O2ⁱ—Ba1—O5ⁱ	122.44 (9)	C3—C2—C1	121.7 (4)
O2—Ba1—O5ⁱ	71.64 (10)	C3—C2—H2	119.1
O5—Ba1—O5ⁱ	143.21 (18)	C1—C2—H2	119.1
O2ⁱ—Ba1—O1ⁱ	56.10 (8)	C4—C3—C2	120.9 (4)
O2—Ba1—O1ⁱ	119.20 (9)	C4—C3—H3	119.6
O5—Ba1—O1ⁱ	117.63 (9)	C2—C3—H3	119.6
O5ⁱ—Ba1—O1ⁱ	66.37 (9)	C3—C4—C5	118.7 (4)
O2ⁱ—Ba1—O1	119.20 (9)	C3—C4—H4	120.6
O2—Ba1—O1	56.10 (8)	C5—C4—H4	120.6
O5—Ba1—O1	66.37 (9)	C4—C5—C6	121.7 (4)
O5ⁱ—Ba1—O1	117.63 (9)	C4—C5—H5	119.1
O1ⁱ—Ba1—O1	168.57 (15)	C6—C5—H5	119.1
O2ⁱ—Ba1—O8ⁱⁱ	144.53 (10)	C1—C6—C5	119.5 (4)
O2—Ba1—O8ⁱⁱ	76.13 (10)	C1—C6—C7	127.3 (3)
O5—Ba1—O8ⁱⁱ	84.57 (10)	C5—C6—C7	113.2 (4)
O5ⁱ—Ba1—O8ⁱⁱ	65.01 (10)	O8—C7—O4	120.8 (4)
O1ⁱ—Ba1—O8ⁱⁱ	119.12 (9)	O8—C7—C6	119.3 (3)
O1—Ba1—O8ⁱⁱ	71.12 (10)	O4—C7—C6	119.9 (3)
O2ⁱ—Ba1—O8ⁱⁱⁱ	76.13 (10)	C10—C8—N3	107.1 (4)
O2—Ba1—O8ⁱⁱⁱ	144.53 (10)	C10—C8—H8	126.5
O5—Ba1—O8ⁱⁱⁱ	65.01 (10)	N3—C8—H8	126.5
O5ⁱ—Ba1—O8ⁱⁱⁱ	84.57 (10)	N2—C9—N3	110.7 (4)
O1ⁱ—Ba1—O8ⁱⁱⁱ	71.12 (10)	N2—C9—H9	124.6
O1—Ba1—O8ⁱⁱⁱ	119.12 (9)	N3—C9—H9	124.6
O8ⁱⁱ—Ba1—O8ⁱⁱⁱ	69.99 (12)	C8—C10—N2	108.5 (4)
O2ⁱ—Ba1—O9	79.15 (11)	C8—C10—H10	125.8
O2—Ba1—O9	65.19 (11)	N2—C10—H10	125.8
O5—Ba1—O9	137.09 (13)	O2—C12—N1	130.9 (4)
O5ⁱ—Ba1—O9	79.31 (13)	O2—C12—C13	116.0 (3)
O1ⁱ—Ba1—O9	65.44 (11)	N1—C12—C13	113.1 (3)
O1—Ba1—O9	104.07 (11)	O1—C13—O3	124.8 (4)
O8ⁱⁱ—Ba1—O9	133.93 (10)	O1—C13—C12	118.2 (3)
O8ⁱⁱⁱ—Ba1—O9	136.55 (10)	O3—C13—C12	117.0 (3)
O2ⁱ—Ba1—O9ⁱ	65.19 (11)	C12—N1—C1	122.5 (3)
O2—Ba1—O9ⁱ	79.15 (11)	C12—N1—Cu2	111.6 (3)
O5—Ba1—O9ⁱ	79.31 (13)	C1—N1—Cu2	125.8 (3)
O5ⁱ—Ba1—O9ⁱ	137.09 (13)	C9—N2—C10	106.1 (4)
O1ⁱ—Ba1—O9ⁱ	104.07 (11)	C9—N2—Cu2	126.5 (3)
O1—Ba1—O9ⁱ	65.44 (11)	C10—N2—Cu2	127.3 (3)
O8ⁱⁱ—Ba1—O9ⁱ	136.55 (10)	C9—N3—C8	107.6 (4)
O8ⁱⁱⁱ—Ba1—O9ⁱ	133.93 (10)	C9—N3—H3A	126.2
O9—Ba1—O9ⁱ	59.89 (18)	C8—N3—H3A	126.2
O4—Cu2—N1	94.38 (13)	C13—O1—Ba1	120.4 (2)
O4—Cu2—O3	175.12 (15)	C12—O2—Ba1	125.8 (3)
N1—Cu2—O3	86.53 (13)	C13—O3—Cu2	111.5 (2)
O4—Cu2—N2	89.12 (13)	C7—O4—Cu2	131.0 (3)
N1—Cu2—N2	175.91 (14)	C7—O8—Ba1ⁱⁱ	124.9 (3)
O3—Cu2—N2	90.17 (13)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···O1^iv	0.86	1.95	2.804 (5)	177
O5—H5B···O4ⁱⁱⁱ	0.85	1.99	2.827 (5)	169
O5—H5B···O8ⁱⁱⁱ	0.85	2.58	3.047 (5)	116
O9—H9A···O8^v	0.95	2.08	2.915 (5)	145

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

Experimental details

Crystal data
Chemical formula	[BaCu₂(C₉H₄NO₅)₂(C₃H₄N₂)₂(H₂O)₄]·2H₂O
M_r	920.94
Crystal system, space group	Monoclinic, P2/c
Temperature (K)	293
a, b, c (Å)	10.662 (3), 6.9165 (18), 21.335 (5)
β (°)	101.146 (4)
V (Å³)	1543.6 (7)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	2.71
Crystal size (mm)	0.3 × 0.2 × 0.2

Data collection
Diffractometer	Bruker SMART CCD area-detector diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 2000)
T_min, T_max	0.525, 0.583
No. of measured, independent and observed [I > 2σ(I)] reflections	7263, 2713, 2398
R_int	0.084
(sin θ/λ)_max (Å⁻¹)	0.595

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.035, 0.089, 1.01
No. of reflections	2713
No. of parameters	226
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.86, −0.65

Computer programs: SMART (Bruker, 2000), SAINT (Bruker, 2000), SHELXTL (Bruker, 2000), publCIF (Westrip, 2008).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···O1ⁱ	0.86	1.95	2.804 (5)	177
O5—H5B···O4ⁱⁱ	0.85	1.99	2.827 (5)	169
O5—H5B···O8ⁱⁱ	0.85	2.58	3.047 (5)	116
O9—H9A···O8ⁱⁱⁱ	0.95	2.08	2.915 (5)	145

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

Acknowledgements

The authors express their thanks to the Natural Science Foundation of Henan Province for financial support.

References

Bruker (2000). SADABS, SMART, SAINT and SHELXTL. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
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Westrip, S. P. (2008). publCIF. In preparation. Google Scholar
Zang, S.-Q., Tao, R.-J., Wang, Q.-L., Hu, N.-H., Cheng, Y.-X., Niu, J.-Y. & Liao, D.-Z. (2003). Inorg. Chem. 42, 761–766. Web of Science CSD CrossRef PubMed CAS Google Scholar

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