Poly[[tetra-aqua-bis(1H-imidazole-κN)bis-[2-(oxaloamino)benzoato(3-)]dicopper(II)barium(II)] dihydrate].

In the title coordination polymer, {[BaCu(2)(C(9)H(4)NO(5))(2)(C(3)H(4)N(2))(2)(H(2)O)(4)]·2H(2)O}(n), the Ba(2+) cation is deca-coordinate, ligated by four aqua ligands and four [Cu(C(9)H(4)O(5)N)(C(3)H(4)N(2))] 'complex ligands'. The Cu(II)-containing complex-ligands are bridged by the Ba(2+) 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 mol-ecule 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 = 920.94

Monoclinic,

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[F 2 > 2σ(F 2)] = 0.035

wR(F 2) = 0.089

S = 1.01

2713 reflections

226 parameters

H-atom parameters constrained

Δρmax = 0.85 e Å−3

Δρmin = −0.65 e Å−3

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 ▶).

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

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

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[BaCu2(C9H4NO5)2(C3H4N2)2(H2O)4]·2H2O	F000 = 912
Mr = 920.94	Dx = 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 = 3.0–27.3º
b = 6.9165 (18) Å	µ = 2.71 mm−1
c = 21.335 (5) Å	T = 293 (2) K
β = 101.146 (4)º	Block, red
V = 1543.6 (7) Å3	0.3 × 0.2 × 0.2 mm
Z = 2

Bruker SMART CCD area-detector diffractometer	2713 independent reflections
Radiation source: fine-focus sealed tube	2398 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.084
T = 293(2) K	θmax = 25.0º
φ and ω scans	θmin = 2.5º
Absorption correction: multi-scan(SADABS; Bruker, 2000)	h = −12→12
Tmin = 0.525, Tmax = 0.583	k = −8→8
7263 measured reflections	l = −25→15

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.035	H-atom parameters constrained
wR(F2) = 0.089	w = 1/[σ2(Fo2) + (0.04P)2] where P = (Fo2 + 2Fc2)/3
S = 1.01	(Δ/σ)max = 0.001
2713 reflections	Δρmax = 0.86 e Å−3
226 parameters	Δρmin = −0.64 e Å−3
Primary atom site location: structure-invariant direct methods	Extinction correction: none

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.

	x	y	z	Uiso*/Ueq	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)

	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)

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)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···O1iv	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···O8v	0.95	2.08	2.915 (5)	145

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) ; (ii) ; (iii) .