catena-Poly[diimidazolium [bis-(μ-pyridine-2,5-dicarboxyl-ato)bis-[diaqua-praseodymate(III)]]-bis-(μ-pyridine-2,5-dicarboxyl-ato)].

The title compound {(C(3)H(5)N(2))(2)[Pr(2)(C(7)H(3)NO(4))(4)(H(2)O)(4)]}(n), has a chain structure featuring a dimeric unit consisting of two Pr(III) atoms within a dodecahedral environment. Each of the metal cations is coordinated by two N atoms and two O atoms from two pyridine-2,5-dicarboxyl-ate ligands, two O atoms from another two pyridine-2,5-dicarboxyl-ate ligands and two water O atoms. The Pr(III) ions are bridged by two ligands along the c axis, forming the dimeric unit, and these are connected by four ligands along the b axis, forming a chain. N-H⋯O and O-H⋯O hydrogen bonds are found in the structure.

Related literature

For praseodymium complexes with pyridine-dicarboxylate ligands, see: Chen et al. (2011 ▶); Zhao et al. (2009 ▶); Song et al. (2006 ▶); Chi et al. (2009 ▶). For complexes with similar structures, see: Li, Zhang et al. (2009 ▶); Li, Chen et al. (2009 ▶); Huang et al. (2009 ▶); Zhang et al. (2005 ▶, 2007 ▶).

Experimental

Crystal data

(C3H5N2)2[Pr2(C7H3NO4)4(H2O)4]

M = 1152.48

Triclinic,

a = 9.5444 (19) Å

b = 10.667 (2) Å

c = 11.222 (2) Å

α = 64.63 (3)°

β = 79.50 (3)°

γ = 87.50 (3)°

V = 1014.3 (3) Å3

Z = 1

Mo Kα radiation

μ = 2.47 mm−1

T = 293 K

0.19 × 0.16 × 0.09 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.652, T max = 0.809

14917 measured reflections

3561 independent reflections

3468 reflections with I > 2σ(I)

R int = 0.020

Refinement

R[F 2 > 2σ(F 2)] = 0.015

wR(F 2) = 0.043

S = 1.04

3561 reflections

305 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.33 e Å−3

Δρmin = −0.45 e Å−3

Data collection: SMART (Bruker, 2001 ▶); cell refinement: SAINT (Bruker, 2001 ▶); 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: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811012360/jh2277sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811012360/jh2277Isup2.hkl

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

(C3H5N2)2[Pr2(C7H3NO4)4(H2O)4]	Z = 1
Mr = 1152.48	F(000) = 568
Triclinic, P1	char
Hall symbol: -p 1	Dx = 1.887 Mg m−3
a = 9.5444 (19) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.667 (2) Å	Cell parameters from 3561 reflections
c = 11.222 (2) Å	θ = 2.6–25.5°
α = 64.63 (3)°	µ = 2.47 mm−1
β = 79.50 (3)°	T = 293 K
γ = 87.50 (3)°	Block, light green
V = 1014.3 (3) Å3	0.19 × 0.16 × 0.09 mm

Bruker SMART CCD area-detector diffractometer	3561 independent reflections
Radiation source: fine-focus sealed tube	3468 reflections with I > 2σ(I)
graphite	Rint = 0.020
ω scans	θmax = 25.0°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −11→11
Tmin = 0.652, Tmax = 0.809	k = −12→12
14917 measured reflections	l = −13→13

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)] = 0.015	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.043	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ2(Fo2) + (0.0271P)2 + 0.5143P] where P = (Fo2 + 2Fc2)/3
3561 reflections	(Δ/σ)max = 0.068
305 parameters	Δρmax = 0.33 e Å−3
0 restraints	Δρmin = −0.45 e Å−3

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.

	x	y	z	Uiso*/Ueq
Pr1	0.194718 (10)	0.107410 (10)	0.725374 (9)	0.01889 (5)
O1	0.17790 (15)	0.14537 (16)	0.92701 (14)	0.0277 (3)
N1	0.43859 (18)	0.13489 (18)	0.79437 (16)	0.0228 (4)
O4	0.94311 (15)	0.15185 (18)	0.73503 (16)	0.0337 (4)
N2	0.36969 (19)	0.25158 (18)	0.49260 (17)	0.0250 (4)
C5	0.5686 (2)	0.1198 (2)	0.7350 (2)	0.0252 (4)
H5	0.5761	0.0949	0.6642	0.030*
O9	0.0720 (2)	−0.1109 (2)	0.89507 (19)	0.0386 (4)
O5	0.19850 (19)	0.35430 (16)	0.63801 (16)	0.0379 (4)
O10	0.1175 (2)	0.0591 (2)	0.5508 (2)	0.0473 (5)
C7	0.8356 (2)	0.1232 (2)	0.7005 (2)	0.0263 (5)
O3	0.83952 (17)	0.0841 (2)	0.60974 (18)	0.0429 (4)
C1	0.4287 (2)	0.1698 (2)	0.89743 (19)	0.0205 (4)
C6	0.2795 (2)	0.1837 (2)	0.9634 (2)	0.0248 (4)
O6	0.2580 (2)	0.57179 (18)	0.49073 (19)	0.0560 (6)
C2	0.5464 (2)	0.1908 (2)	0.9421 (2)	0.0269 (5)
H2	0.5361	0.2152	1.0133	0.032*
C4	0.6928 (2)	0.1394 (2)	0.7731 (2)	0.0223 (4)
C8	0.3728 (2)	0.3897 (2)	0.4479 (2)	0.0291 (5)
O2	0.26769 (19)	0.2280 (2)	1.0488 (2)	0.0498 (5)
C13	0.2689 (3)	0.4449 (2)	0.5310 (2)	0.0325 (5)
C3	0.6802 (2)	0.1750 (2)	0.8796 (2)	0.0264 (4)
H3	0.7611	0.1882	0.9088	0.032*
C12	0.4576 (2)	0.1982 (2)	0.4206 (2)	0.0263 (4)
H12	0.4542	0.1025	0.4494	0.032*
N4	0.0958 (3)	0.3420 (3)	0.1892 (2)	0.0493 (6)
H4	0.1334	0.2930	0.1485	0.059*
C15	−0.0147 (3)	0.3044 (3)	0.2871 (3)	0.0434 (6)
H15	−0.0651	0.2196	0.3246	0.052*
C17	0.0534 (4)	0.5118 (3)	0.2475 (4)	0.0757 (12)
H17	0.0578	0.5961	0.2529	0.091*
N3	−0.0426 (3)	0.4050 (2)	0.3233 (2)	0.0471 (6)
H3A	−0.1110	0.4039	0.3854	0.056*
C16	0.1408 (4)	0.4721 (3)	0.1631 (4)	0.0760 (12)
H16	0.2177	0.5237	0.0987	0.091*
C11	0.5533 (2)	0.2772 (2)	0.3059 (2)	0.0262 (5)
C14	0.6545 (2)	0.2095 (2)	0.2339 (2)	0.0259 (4)
C10	0.5552 (3)	0.4201 (3)	0.2616 (3)	0.0439 (7)
H10	0.6176	0.4769	0.1845	0.053*
C9	0.4634 (3)	0.4765 (2)	0.3334 (3)	0.0460 (7)
H9	0.4624	0.5722	0.3051	0.055*
O8	0.7309 (2)	0.28565 (18)	0.12655 (17)	0.0446 (5)
O7	0.65553 (16)	0.07807 (15)	0.28965 (15)	0.0308 (3)
H9A	0.002 (4)	−0.129 (3)	0.946 (3)	0.041 (8)*
H10A	0.025 (4)	0.069 (3)	0.564 (3)	0.062 (10)*
H10B	0.149 (4)	0.034 (4)	0.501 (4)	0.066 (12)*
H9B	0.111 (4)	−0.174 (3)	0.904 (3)	0.047 (10)*

	U11	U22	U33	U12	U13	U23
Pr1	0.01230 (7)	0.02507 (7)	0.02203 (7)	0.00136 (5)	0.00114 (5)	−0.01435 (5)
O1	0.0164 (7)	0.0434 (9)	0.0278 (7)	−0.0005 (6)	0.0028 (6)	−0.0218 (7)
N1	0.0155 (8)	0.0325 (9)	0.0258 (8)	0.0028 (7)	−0.0017 (7)	−0.0184 (7)
O4	0.0152 (8)	0.0515 (10)	0.0452 (9)	0.0058 (7)	−0.0054 (7)	−0.0313 (8)
N2	0.0237 (9)	0.0243 (9)	0.0255 (8)	0.0045 (7)	0.0023 (7)	−0.0122 (7)
C5	0.0183 (11)	0.0369 (12)	0.0272 (10)	0.0040 (9)	−0.0011 (8)	−0.0213 (9)
O9	0.0263 (9)	0.0326 (10)	0.0447 (10)	0.0001 (8)	0.0163 (8)	−0.0139 (8)
O5	0.0420 (10)	0.0259 (8)	0.0365 (9)	0.0040 (7)	0.0156 (7)	−0.0139 (7)
O10	0.0226 (10)	0.0907 (16)	0.0575 (12)	0.0071 (9)	−0.0061 (8)	−0.0598 (12)
C7	0.0170 (11)	0.0327 (11)	0.0320 (11)	0.0055 (9)	−0.0022 (9)	−0.0178 (9)
O3	0.0201 (8)	0.0775 (13)	0.0533 (10)	0.0061 (8)	−0.0017 (7)	−0.0512 (10)
C1	0.0184 (10)	0.0224 (9)	0.0210 (9)	0.0024 (8)	0.0003 (8)	−0.0113 (8)
C6	0.0210 (11)	0.0292 (11)	0.0259 (10)	0.0025 (9)	0.0015 (8)	−0.0157 (9)
O6	0.0734 (14)	0.0263 (9)	0.0484 (11)	0.0104 (9)	0.0250 (10)	−0.0122 (8)
C2	0.0255 (11)	0.0359 (12)	0.0248 (10)	0.0018 (9)	−0.0016 (9)	−0.0192 (9)
C4	0.0166 (10)	0.0255 (10)	0.0240 (10)	0.0028 (8)	−0.0013 (8)	−0.0111 (8)
C8	0.0301 (12)	0.0260 (11)	0.0286 (11)	0.0062 (9)	0.0020 (9)	−0.0126 (9)
O2	0.0279 (9)	0.0867 (14)	0.0640 (12)	0.0029 (9)	0.0032 (8)	−0.0643 (12)
C13	0.0342 (13)	0.0275 (12)	0.0332 (11)	0.0086 (10)	0.0041 (10)	−0.0155 (10)
C3	0.0187 (10)	0.0351 (11)	0.0300 (10)	0.0024 (9)	−0.0059 (8)	−0.0177 (9)
C12	0.0277 (11)	0.0218 (10)	0.0274 (10)	0.0045 (9)	0.0025 (9)	−0.0117 (9)
N4	0.0505 (14)	0.0556 (14)	0.0455 (13)	0.0149 (12)	0.0073 (11)	−0.0326 (11)
C15	0.0455 (16)	0.0406 (14)	0.0449 (14)	0.0077 (12)	0.0026 (12)	−0.0239 (12)
C17	0.080 (3)	0.0472 (18)	0.089 (3)	−0.0075 (17)	0.039 (2)	−0.0394 (18)
N3	0.0485 (14)	0.0444 (12)	0.0450 (12)	0.0069 (11)	0.0155 (11)	−0.0259 (10)
C16	0.074 (2)	0.0543 (19)	0.078 (2)	−0.0050 (17)	0.0407 (19)	−0.0288 (17)
C11	0.0247 (11)	0.0277 (11)	0.0249 (10)	0.0054 (9)	0.0004 (9)	−0.0122 (9)
C14	0.0209 (11)	0.0324 (11)	0.0271 (10)	0.0040 (9)	0.0000 (9)	−0.0172 (9)
C10	0.0512 (16)	0.0282 (12)	0.0367 (13)	0.0020 (11)	0.0191 (12)	−0.0099 (10)
C9	0.0570 (18)	0.0217 (11)	0.0423 (14)	0.0075 (11)	0.0175 (13)	−0.0089 (10)
O8	0.0481 (11)	0.0357 (9)	0.0361 (9)	0.0047 (8)	0.0184 (8)	−0.0128 (7)
O7	0.0261 (8)	0.0275 (8)	0.0378 (8)	0.0042 (6)	0.0054 (7)	−0.0176 (7)

Pr1—O5	2.3835 (17)	O6—C13	1.236 (3)
Pr1—O4i	2.4193 (16)	C2—C3	1.380 (3)
Pr1—O7ii	2.4366 (16)	C2—H2	0.9300
Pr1—O1	2.4407 (15)	C4—C3	1.385 (3)
Pr1—O10	2.4643 (18)	C8—C9	1.379 (3)
Pr1—O9	2.459 (2)	C8—C13	1.511 (3)
Pr1—N1	2.6484 (18)	C3—H3	0.9300
Pr1—N2	2.677 (2)	C12—C11	1.382 (3)
O1—C6	1.263 (3)	C12—H12	0.9300
N1—C5	1.335 (3)	N4—C15	1.310 (4)
N1—C1	1.346 (3)	N4—C16	1.361 (4)
O4—C7	1.253 (3)	N4—H4	0.8600
O4—Pr1iii	2.4193 (16)	C15—N3	1.303 (3)
N2—C8	1.337 (3)	C15—H15	0.9300
N2—C12	1.336 (3)	C17—C16	1.341 (4)
C5—C4	1.384 (3)	C17—N3	1.355 (4)
C5—H5	0.9300	C17—H17	0.9300
O9—H9A	0.77 (3)	N3—H3A	0.8600
O9—H9B	0.73 (3)	C16—H16	0.9300
O5—C13	1.263 (3)	C11—C10	1.386 (3)
O10—H10A	0.88 (4)	C11—C14	1.504 (3)
O10—H10B	0.73 (4)	C14—O8	1.240 (3)
C7—O3	1.249 (3)	C14—O7	1.267 (3)
C7—C4	1.499 (3)	C10—C9	1.376 (3)
C1—C2	1.373 (3)	C10—H10	0.9300
C1—C6	1.513 (3)	C9—H9	0.9300
C6—O2	1.224 (3)	O7—Pr1ii	2.4366 (16)
O5—Pr1—O4i	78.67 (7)	C2—C1—C6	121.25 (18)
O5—Pr1—O7ii	139.99 (6)	O2—C6—O1	125.8 (2)
O4i—Pr1—O7ii	135.10 (6)	O2—C6—C1	117.6 (2)
O5—Pr1—O1	77.58 (6)	O1—C6—C1	116.62 (17)
O4i—Pr1—O1	87.46 (6)	C1—C2—C3	119.03 (19)
O7ii—Pr1—O1	117.28 (6)	C1—C2—H2	120.5
O5—Pr1—O10	104.04 (8)	C3—C2—H2	120.5
O4i—Pr1—O10	72.69 (6)	C3—C4—C5	117.72 (19)
O7ii—Pr1—O10	75.16 (7)	C3—C4—C7	121.57 (19)
O1—Pr1—O10	159.11 (6)	C5—C4—C7	120.71 (18)
O5—Pr1—O9	145.52 (6)	N2—C8—C9	122.7 (2)
O4i—Pr1—O9	74.82 (7)	N2—C8—C13	115.37 (19)
O7ii—Pr1—O9	73.98 (6)	C9—C8—C13	121.9 (2)
O1—Pr1—O9	79.59 (6)	O6—C13—O5	125.2 (2)
O10—Pr1—O9	88.76 (8)	O6—C13—C8	119.1 (2)
O5—Pr1—N1	83.59 (7)	O5—C13—C8	115.67 (19)
O4i—Pr1—N1	148.64 (5)	C2—C3—C4	119.4 (2)
O7ii—Pr1—N1	73.00 (6)	C2—C3—H3	120.3
O1—Pr1—N1	63.42 (5)	C4—C3—H3	120.3
O10—Pr1—N1	137.32 (6)	N2—C12—C11	123.74 (19)
O9—Pr1—N1	108.60 (7)	N2—C12—H12	118.1
O5—Pr1—N2	62.40 (6)	C11—C12—H12	118.1
O4i—Pr1—N2	117.33 (6)	C15—N4—C16	108.2 (2)
O7ii—Pr1—N2	80.22 (6)	C15—N4—H4	125.9
O1—Pr1—N2	124.85 (5)	C16—N4—H4	125.9
O10—Pr1—N2	71.92 (7)	N3—C15—N4	109.0 (3)
O9—Pr1—N2	151.07 (6)	N3—C15—H15	125.5
N1—Pr1—N2	75.27 (6)	N4—C15—H15	125.5
C6—O1—Pr1	125.79 (12)	C16—C17—N3	106.5 (3)
C5—N1—C1	117.88 (18)	C16—C17—H17	126.8
C5—N1—Pr1	126.03 (13)	N3—C17—H17	126.8
C1—N1—Pr1	116.08 (13)	C15—N3—C17	109.1 (2)
C7—O4—Pr1iii	140.65 (14)	C15—N3—H3A	125.4
C8—N2—C12	117.46 (18)	C17—N3—H3A	125.4
C8—N2—Pr1	116.34 (13)	C17—C16—N4	107.2 (3)
C12—N2—Pr1	126.14 (13)	C17—C16—H16	126.4
N1—C5—C4	123.45 (19)	N4—C16—H16	126.4
N1—C5—H5	118.3	C12—C11—C10	117.9 (2)
C4—C5—H5	118.3	C12—C11—C14	120.9 (2)
Pr1—O9—H9A	134 (2)	C10—C11—C14	121.2 (2)
Pr1—O9—H9B	115 (3)	O8—C14—O7	125.3 (2)
H9A—O9—H9B	111 (3)	O8—C14—C11	118.0 (2)
C13—O5—Pr1	130.05 (14)	O7—C14—C11	116.74 (18)
Pr1—O10—H10A	103 (2)	C9—C10—C11	119.0 (2)
Pr1—O10—H10B	137 (3)	C9—C10—H10	120.5
H10A—O10—H10B	119 (4)	C11—C10—H10	120.5
O3—C7—O4	124.8 (2)	C10—C9—C8	119.3 (2)
O3—C7—C4	118.38 (19)	C10—C9—H9	120.4
O4—C7—C4	116.84 (19)	C8—C9—H9	120.4
N1—C1—C2	122.48 (18)	C14—O7—Pr1ii	138.92 (13)
N1—C1—C6	116.26 (18)

D—H···A	D—H	H···A	D···A	D—H···A
N4—H4···O2iv	0.86	1.85	2.679 (3)	160
N3—H3A···O6v	0.86	1.88	2.735 (3)	172
N3—H3A···O5v	0.86	2.59	3.063 (3)	115
O9—H9A···O1vi	0.77 (3)	1.98 (3)	2.743 (3)	172 (3)
O10—H10A···O3i	0.88 (4)	1.77 (4)	2.645 (3)	173 (3)
O10—H10A···O4i	0.88 (4)	2.44 (3)	2.894 (3)	113 (3)
O10—H10B···O3ii	0.73 (4)	2.10 (4)	2.789 (3)	157 (4)
O9—H9B···O8ii	0.73 (3)	1.96 (4)	2.644 (3)	157 (3)

Table 1

Selected geometric parameters (Å, °)

Pr1—O5	2.3835 (17)
Pr1—O4i	2.4193 (16)
Pr1—O7ii	2.4366 (16)
Pr1—O1	2.4407 (15)
Pr1—O10	2.4643 (18)
Pr1—O9	2.459 (2)
Pr1—N1	2.6484 (18)
Pr1—N2	2.677 (2)

Symmetry codes: (i) ; (ii) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N4—H4⋯O2iv	0.86	1.85	2.679 (3)	160
N3—H3A⋯O6v	0.86	1.88	2.735 (3)	172
N3—H3A⋯O5v	0.86	2.59	3.063 (3)	115
O9—H9A⋯O1vi	0.77 (3)	1.98 (3)	2.743 (3)	172 (3)
O10—H10A⋯O3i	0.88 (4)	1.77 (4)	2.645 (3)	173 (3)
O10—H10A⋯O4i	0.88 (4)	2.44 (3)	2.894 (3)	113 (3)
O10—H10B⋯O3ii	0.73 (4)	2.10 (4)	2.789 (3)	157 (4)
O9—H9B⋯O8ii	0.73 (3)	1.96 (4)	2.644 (3)	157 (3)

Symmetry codes: (i) ; (ii) ; (iv) ; (v) ; (vi) .