catena-Poly[[[aqua­(5-carb­oxy­pyridine-3-carboxyl­ato-κN)copper(I)]-μ-4,4′-bipyridine-κ2N:N′] monohydrate]

Liu, G.; Qin, G.

doi:10.1107/S1600536811055656

catena-Poly[[[aqua(5-carboxypyridine-3-carboxylato-κN)copper(I)]-μ-4,4′-bipyridine-κ²N:N′] monohydrate]

In the title compound, {[Cu(C₇H₄NO₄)(C₁₀H₈N₂)(H₂O)]·H₂O}_n, the Cu^I ion is coordinated by the N atom from a 5-carboxypyridine-3-carboxylate anion, two N atoms from two 4,4′-bipyridine (4,4′-bipy) ligands and one water molecule in a distorted tetrahedral geometry. The 4,4′-bipy ligands bridge the Cu^I ions into polymeric chains propagating in [201]. The latticeand the coordinating water molecules as well as the carboxy OH function are involved in the formation of intermolecular O—H

O hydrogen bonds, which consolidate the crystal packing.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536811055656/cv5224sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536811055656/cv5224Isup2.hkl Contains datablock I

CCDC reference: 867953

checkCIF report

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.036
wR factor = 0.127
Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1

Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    --  N1      ..        6.3 su
PLAT804_ALERT_5_C ARU-Pack Problem in PLATON Analysis ............          2 Times
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.596         16

Alert level G
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          1
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          5
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          4
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          58 Perc.

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   5 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   4 ALERT type 5 Informative message, check

Comment top

The construction of metal complexes based on pyridine-3,5-dicarboxylic acid has attracted much attention (Qin et al., 2002; Eubank et al., 2007; Mirtschin et al., 2008; Banerjee et al., 2010, 2011). In our search for new metal complexes based on pyridine-3,5-dicarboxylic acid ligand, the title complex, (I), was synthesized and its crystal structure determined (Fig. 1).

In the crystal structure, the 4,4'-bipyridine ligands bridge the Cu^I ions into polymeric chains propagated in direction [201] (Fig. 2). Lattice water molecules are involved in formation of intermolecular O—H···O hydrogen bonds (Table 1), which consolidate the crystal packing.

Related literature top

For related structures of pyridine-3,5-dicarboxylic acid in coordination chemistry, see: Qin et al. (2002); Eubank et al. (2007); Mirtschin et al. (2008); Banerjee et al. (2010, 2011).

Experimental top

A mixture of Cu(NO₃)₂^.3H₂O (0.10 mmol), pyridine-3,5-dicarboxylic acid (0.20 mmol), 4,4'-bipyridine (0.10 mmol) and H₂O (3 ml) was sealed in a 10 ml Tefon-lined stainless-steel reactor and then heated to 398 K for 96 h under autogenous pressure. The mixture was slowly cooled to room temperature. Yellow block crystals suitable for X-ray diffraction analysis were collected by filtration.

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top

	Fig. 1. The molecular structure of (I), with displacement ellipsoids drawn at the 30% probability level [symmetry codes: (A) 1 + x, 1/2 - y, 1/2 + z].
	Fig. 2. A portion of the polymeric chain in (I). H atoms have been omitted for clarity.

catena-Poly[[[aqua(5-carboxypyridine-3-carboxylato- κN)copper(I)]-µ-4,4'-bipyridine-κ²N:N'] monohydrate top

Crystal data top

[Cu(C₇H₄NO₄)(C₁₀H₈N₂)(H₂O)]·H₂O	F(000) = 864
M_r = 421.87	D_x = 1.666 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 4034 reflections
a = 10.6511 (13) Å	θ = 2.6–26.3°
b = 23.321 (3) Å	µ = 1.34 mm⁻¹
c = 7.0111 (8) Å	T = 298 K
β = 105.044 (7)°	Block, yellow
V = 1681.9 (3) Å³	0.30 × 0.20 × 0.12 mm
Z = 4

Data collection top

Bruker SMART APEXII CCD area-detector diffractometer	2971 independent reflections
Radiation source: fine-focus sealed tube	2330 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.038
ϕ and ω scans	θ_max = 25.0°, θ_min = 1.8°
Absorption correction: multi-scan (SADABS; Bruker, 2005)	h = −12→11
T_min = 0.689, T_max = 0.856	k = −27→27
13086 measured reflections	l = −8→8

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)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.127	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.0881P)² + 0.020P] where P = (F_o² + 2F_c²)/3
2971 reflections	(Δ/σ)_max = 0.001
245 parameters	Δρ_max = 0.50 e Å⁻³
0 restraints	Δρ_min = −0.50 e Å⁻³

Crystal data top

[Cu(C₇H₄NO₄)(C₁₀H₈N₂)(H₂O)]·H₂O	V = 1681.9 (3) Å³
M_r = 421.87	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 10.6511 (13) Å	µ = 1.34 mm⁻¹
b = 23.321 (3) Å	T = 298 K
c = 7.0111 (8) Å	0.30 × 0.20 × 0.12 mm
β = 105.044 (7)°

Data collection top

Bruker SMART APEXII CCD area-detector diffractometer	2971 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2005)	2330 reflections with I > 2σ(I)
T_min = 0.689, T_max = 0.856	R_int = 0.038
13086 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.036	0 restraints
wR(F²) = 0.127	H-atom parameters constrained
S = 1.03	Δρ_max = 0.50 e Å⁻³
2971 reflections	Δρ_min = −0.50 e Å⁻³
245 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
Cu1	1.25554 (4)	0.334248 (14)	0.91097 (6)	0.03596 (18)
N2	1.0793 (3)	0.30297 (10)	0.7883 (4)	0.0331 (6)
O1	0.8837 (2)	0.42750 (9)	1.2312 (4)	0.0429 (6)
H1A	0.8138	0.4356	1.2531	0.064*
O6	0.3423 (2)	0.55931 (9)	0.7333 (4)	0.0423 (6)
H5WA	1.3391	0.4178	0.6721	0.063*
H5WB	1.2197	0.4224	0.6553	0.063*
N1	1.2308 (2)	0.40329 (10)	1.0943 (4)	0.0329 (6)
O3	1.5049 (2)	0.53445 (8)	1.2189 (4)	0.0404 (6)
O2	0.9233 (2)	0.52059 (8)	1.2933 (3)	0.0372 (5)
O4	1.3867 (2)	0.58268 (9)	1.3819 (4)	0.0455 (6)
C8	1.0490 (3)	0.24710 (12)	0.7920 (5)	0.0347 (7)
H8	1.1159	0.2213	0.8425	0.042*
C10	0.8215 (3)	0.26339 (11)	0.6516 (4)	0.0267 (6)
C6	0.9569 (3)	0.47324 (12)	1.2534 (4)	0.0296 (7)
C16	0.5797 (3)	0.27900 (12)	0.5599 (4)	0.0308 (7)
H16	0.5926	0.3183	0.5789	0.037*
O5	1.2742 (2)	0.39559 (9)	0.6563 (4)	0.0489 (6)
H6WA	0.3745	0.5267	0.7734	0.073*
H6WB	0.3550	0.5631	0.6190	0.073*
C3	1.1825 (3)	0.50477 (11)	1.2678 (4)	0.0284 (7)
H3	1.1658	0.5389	1.3253	0.034*
C2	1.0874 (3)	0.46268 (11)	1.2204 (4)	0.0276 (6)
C4	1.3011 (3)	0.49604 (11)	1.2300 (4)	0.0295 (7)
C11	0.8532 (3)	0.32095 (12)	0.6460 (5)	0.0341 (7)
H11	0.7882	0.3477	0.5968	0.041*
C9	0.9247 (3)	0.22588 (12)	0.7254 (4)	0.0314 (7)
H9	0.9095	0.1867	0.7295	0.038*
C13	0.6855 (3)	0.24224 (11)	0.5851 (4)	0.0269 (6)
C7	1.4074 (3)	0.54121 (11)	1.2813 (5)	0.0311 (7)
C14	0.6585 (3)	0.18475 (12)	0.5473 (5)	0.0312 (7)
H14	0.7261	0.1586	0.5593	0.037*
C12	0.9796 (3)	0.33862 (12)	0.7125 (5)	0.0366 (8)
H12	0.9975	0.3775	0.7049	0.044*
C5	1.3199 (3)	0.44466 (12)	1.1400 (5)	0.0338 (7)
H5	1.3991	0.4389	1.1101	0.041*
C1	1.1176 (3)	0.41237 (12)	1.1376 (4)	0.0306 (7)
H1	1.0556	0.3833	1.1106	0.037*
C17	0.4562 (3)	0.25688 (12)	0.5068 (5)	0.0337 (7)
H17	0.3866	0.2820	0.4929	0.040*
N3	0.4300 (2)	0.20061 (10)	0.4737 (4)	0.0304 (6)
C15	0.5326 (3)	0.16626 (11)	0.4921 (5)	0.0334 (7)
H15	0.5175	0.1274	0.4659	0.040*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cu1	0.0197 (3)	0.0308 (3)	0.0561 (3)	0.00068 (14)	0.0077 (2)	−0.00424 (16)
N2	0.0244 (15)	0.0280 (12)	0.0466 (15)	−0.0045 (11)	0.0086 (12)	−0.0057 (11)
O1	0.0288 (14)	0.0324 (11)	0.0746 (16)	−0.0040 (10)	0.0262 (13)	−0.0099 (11)
O6	0.0284 (14)	0.0416 (12)	0.0603 (15)	0.0022 (10)	0.0178 (11)	−0.0056 (11)
N1	0.0236 (15)	0.0269 (12)	0.0500 (16)	−0.0006 (10)	0.0130 (13)	−0.0076 (10)
O3	0.0279 (13)	0.0320 (11)	0.0676 (16)	−0.0059 (9)	0.0235 (12)	−0.0052 (10)
O2	0.0320 (13)	0.0281 (11)	0.0554 (14)	0.0056 (9)	0.0184 (11)	−0.0027 (9)
O4	0.0433 (15)	0.0270 (11)	0.0730 (16)	−0.0090 (10)	0.0275 (13)	−0.0154 (11)
C8	0.0261 (19)	0.0266 (14)	0.0503 (19)	0.0014 (13)	0.0081 (15)	−0.0025 (13)
C10	0.0253 (18)	0.0255 (13)	0.0311 (15)	−0.0036 (12)	0.0103 (13)	−0.0030 (11)
C6	0.0250 (17)	0.0289 (14)	0.0357 (16)	0.0007 (12)	0.0090 (13)	0.0027 (12)
C16	0.0269 (18)	0.0219 (13)	0.0443 (17)	−0.0018 (12)	0.0109 (14)	−0.0043 (12)
O5	0.0370 (15)	0.0440 (13)	0.0656 (16)	−0.0032 (11)	0.0133 (12)	0.0091 (11)
C3	0.0277 (17)	0.0222 (13)	0.0359 (16)	0.0019 (12)	0.0092 (14)	−0.0021 (11)
C2	0.0255 (17)	0.0247 (13)	0.0344 (15)	0.0016 (12)	0.0109 (13)	0.0021 (11)
C4	0.0255 (18)	0.0237 (13)	0.0414 (17)	−0.0009 (12)	0.0125 (14)	0.0017 (12)
C11	0.0249 (18)	0.0242 (13)	0.0525 (19)	0.0017 (13)	0.0087 (15)	−0.0008 (13)
C9	0.0273 (18)	0.0225 (13)	0.0453 (17)	−0.0029 (12)	0.0113 (14)	−0.0013 (12)
C13	0.0234 (17)	0.0285 (14)	0.0287 (14)	−0.0037 (12)	0.0065 (12)	0.0001 (11)
C7	0.0274 (18)	0.0204 (13)	0.0451 (18)	−0.0005 (12)	0.0086 (15)	0.0046 (12)
C14	0.0209 (17)	0.0245 (13)	0.0472 (18)	0.0003 (12)	0.0070 (14)	−0.0010 (13)
C12	0.0254 (19)	0.0245 (14)	0.058 (2)	−0.0048 (12)	0.0071 (16)	−0.0021 (13)
C5	0.0257 (18)	0.0311 (15)	0.0477 (19)	0.0005 (13)	0.0151 (15)	−0.0070 (13)
C1	0.0258 (17)	0.0275 (14)	0.0387 (16)	−0.0029 (13)	0.0090 (14)	−0.0026 (12)
C17	0.0259 (18)	0.0246 (13)	0.0502 (19)	0.0005 (13)	0.0090 (15)	−0.0020 (13)
N3	0.0214 (14)	0.0297 (12)	0.0389 (14)	−0.0037 (11)	0.0059 (11)	0.0004 (10)
C15	0.0285 (19)	0.0228 (14)	0.0484 (19)	−0.0028 (12)	0.0094 (15)	−0.0008 (12)

Geometric parameters (Å, º) top

Cu1—N3ⁱ	1.971 (2)	C16—H16	0.9300
Cu1—N2	1.989 (3)	O5—H5WA	0.8480
Cu1—N1	2.119 (2)	O5—H5WB	0.8518
Cu1—O5	2.336 (2)	C3—C4	1.372 (4)
N2—C8	1.344 (4)	C3—C2	1.387 (4)
N2—C12	1.345 (4)	C3—H3	0.9300
O1—C6	1.307 (3)	C2—C1	1.383 (4)
O1—H1A	0.8200	C4—C5	1.393 (4)
O6—H6WA	0.8511	C4—C7	1.520 (4)
O6—H6WB	0.8511	C11—C12	1.369 (5)
N1—C5	1.333 (4)	C11—H11	0.9300
N1—C1	1.334 (4)	C9—H9	0.9300
O3—C7	1.237 (4)	C13—C14	1.383 (4)
O2—C6	1.216 (3)	C14—C15	1.365 (4)
O4—C7	1.250 (4)	C14—H14	0.9300
C8—C9	1.377 (4)	C12—H12	0.9300
C8—H8	0.9300	C5—H5	0.9300
C10—C11	1.387 (4)	C1—H1	0.9300
C10—C9	1.395 (4)	C17—N3	1.349 (4)
C10—C13	1.486 (4)	C17—H17	0.9300
C6—C2	1.488 (4)	N3—C15	1.334 (4)
C16—C17	1.372 (4)	N3—Cu1ⁱⁱ	1.971 (2)
C16—C13	1.390 (4)	C15—H15	0.9300

N3ⁱ—Cu1—N2	132.42 (10)	C3—C4—C7	121.2 (2)
N3ⁱ—Cu1—N1	115.90 (10)	C5—C4—C7	121.1 (3)
N2—Cu1—N1	106.79 (10)	C12—C11—C10	120.5 (3)
N3ⁱ—Cu1—O5	99.25 (9)	C12—C11—H11	119.8
N2—Cu1—O5	98.75 (10)	C10—C11—H11	119.8
N1—Cu1—O5	92.69 (9)	C8—C9—C10	119.7 (3)
C8—N2—C12	116.0 (3)	C8—C9—H9	120.1
C8—N2—Cu1	123.5 (2)	C10—C9—H9	120.1
C12—N2—Cu1	120.25 (19)	C14—C13—C16	116.9 (3)
C6—O1—H1A	109.5	C14—C13—C10	121.3 (3)
H6WA—O6—H6WB	104.8	C16—C13—C10	121.8 (2)
C5—N1—C1	117.4 (2)	O3—C7—O4	125.9 (3)
C5—N1—Cu1	120.2 (2)	O3—C7—C4	118.1 (3)
C1—N1—Cu1	121.37 (19)	O4—C7—C4	116.1 (3)
N2—C8—C9	123.8 (3)	C15—C14—C13	120.0 (3)
N2—C8—H8	118.1	C15—C14—H14	120.0
C9—C8—H8	118.1	C13—C14—H14	120.0
C11—C10—C9	116.3 (3)	N2—C12—C11	123.7 (3)
C11—C10—C13	122.5 (3)	N2—C12—H12	118.2
C9—C10—C13	121.2 (2)	C11—C12—H12	118.2
O2—C6—O1	124.5 (3)	N1—C5—C4	123.6 (3)
O2—C6—C2	122.0 (3)	N1—C5—H5	118.2
O1—C6—C2	113.6 (2)	C4—C5—H5	118.2
C17—C16—C13	119.4 (3)	N1—C1—C2	123.5 (3)
C17—C16—H16	120.3	N1—C1—H1	118.3
C13—C16—H16	120.3	C2—C1—H1	118.3
Cu1—O5—H5WA	120.2	N3—C17—C16	123.6 (3)
Cu1—O5—H5WB	105.2	N3—C17—H17	118.2
H5WA—O5—H5WB	94.7	C16—C17—H17	118.2
C4—C3—C2	120.0 (3)	C15—N3—C17	116.1 (3)
C4—C3—H3	120.0	C15—N3—Cu1ⁱⁱ	118.36 (19)
C2—C3—H3	120.0	C17—N3—Cu1ⁱⁱ	125.5 (2)
C1—C2—C3	117.8 (3)	N3—C15—C14	123.9 (3)
C1—C2—C6	122.2 (3)	N3—C15—H15	118.1
C3—C2—C6	119.9 (2)	C14—C15—H15	118.1
C3—C4—C5	117.6 (3)

N3ⁱ—Cu1—N2—C8	24.8 (3)	C17—C16—C13—C10	−177.1 (3)
N1—Cu1—N2—C8	−128.5 (3)	C11—C10—C13—C14	164.4 (3)
O5—Cu1—N2—C8	136.0 (3)	C9—C10—C13—C14	−16.3 (4)
N3ⁱ—Cu1—N2—C12	−161.7 (2)	C11—C10—C13—C16	−16.3 (5)
N1—Cu1—N2—C12	44.9 (3)	C9—C10—C13—C16	163.1 (3)
O5—Cu1—N2—C12	−50.6 (3)	C3—C4—C7—O3	−170.0 (3)
N3ⁱ—Cu1—N1—C5	45.4 (3)	C5—C4—C7—O3	9.0 (4)
N2—Cu1—N1—C5	−156.2 (2)	C3—C4—C7—O4	9.0 (4)
O5—Cu1—N1—C5	−56.3 (2)	C5—C4—C7—O4	−172.0 (3)
N3ⁱ—Cu1—N1—C1	−146.8 (2)	C16—C13—C14—C15	−1.4 (4)
N2—Cu1—N1—C1	11.6 (3)	C10—C13—C14—C15	178.0 (3)
O5—Cu1—N1—C1	111.6 (2)	C8—N2—C12—C11	1.5 (5)
C12—N2—C8—C9	−0.5 (5)	Cu1—N2—C12—C11	−172.4 (3)
Cu1—N2—C8—C9	173.2 (2)	C10—C11—C12—N2	−0.9 (5)
C4—C3—C2—C1	0.8 (4)	C1—N1—C5—C4	0.2 (4)
C4—C3—C2—C6	−177.3 (3)	Cu1—N1—C5—C4	168.5 (2)
O2—C6—C2—C1	−166.9 (3)	C3—C4—C5—N1	−1.9 (5)
O1—C6—C2—C1	11.8 (4)	C7—C4—C5—N1	179.0 (3)
O2—C6—C2—C3	11.2 (4)	C5—N1—C1—C2	2.2 (4)
O1—C6—C2—C3	−170.2 (3)	Cu1—N1—C1—C2	−166.0 (2)
C2—C3—C4—C5	1.3 (4)	C3—C2—C1—N1	−2.7 (4)
C2—C3—C4—C7	−179.7 (3)	C6—C2—C1—N1	175.4 (3)
C9—C10—C11—C12	−0.7 (5)	C13—C16—C17—N3	−1.1 (5)
C13—C10—C11—C12	178.7 (3)	C16—C17—N3—C15	−1.1 (5)
N2—C8—C9—C10	−1.1 (5)	C16—C17—N3—Cu1ⁱⁱ	176.6 (2)
C11—C10—C9—C8	1.6 (4)	C17—N3—C15—C14	2.1 (5)
C13—C10—C9—C8	−177.8 (3)	Cu1ⁱⁱ—N3—C15—C14	−175.7 (3)
C17—C16—C13—C14	2.3 (4)	C13—C14—C15—N3	−0.9 (5)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···O6ⁱⁱⁱ	0.82	1.69	2.502 (3)	168
O5—H5WB···O2^iv	0.85	2.12	2.959 (3)	167
O6—H6WA···O3^iv	0.85	1.91	2.694 (3)	152
O5—H5WA···O3^v	0.85	1.98	2.809 (3)	165
O6—H6WB···O4^vi	0.85	1.84	2.682 (3)	171

Symmetry codes: (iii) −x+1, −y+1, −z+2; (iv) −x+2, −y+1, −z+2; (v) −x+3, −y+1, −z+2; (vi) x−1, y, z−1.

Experimental details

Crystal data
Chemical formula	[Cu(C₇H₄NO₄)(C₁₀H₈N₂)(H₂O)]·H₂O
M_r	421.87
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	298
a, b, c (Å)	10.6511 (13), 23.321 (3), 7.0111 (8)
β (°)	105.044 (7)
V (Å³)	1681.9 (3)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	1.34
Crystal size (mm)	0.30 × 0.20 × 0.12

Data collection
Diffractometer	Bruker SMART APEXII CCD area-detector diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 2005)
T_min, T_max	0.689, 0.856
No. of measured, independent and observed [I > 2σ(I)] reflections	13086, 2971, 2330
R_int	0.038
(sin θ/λ)_max (Å⁻¹)	0.596

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.036, 0.127, 1.03
No. of reflections	2971
No. of parameters	245
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.50, −0.50

Computer programs: APEX2 (Bruker, 2005), SAINT (Bruker, 2005), SHELXTL (Sheldrick, 2008).