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The asymmetric unit in the title complex, [Pr(C8H12O4)(C8H13O4)(H2O)]n, comprises a Pr3+ cation, a suberate dianion (L2−), a protonated suberate anion (HL) and one aqua ligand. The L2− and HL ligands show similar coordination modes. The crystal structure features infinite praseodymium–oxygen chains of edge-shared (PrO9) polyhedra connected by carbon backbones to form a three-dimensional framework.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806035306/tk2076sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806035306/tk2076Isup2.hkl
Contains datablock I

CCDC reference: 625003

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.019
  • wR factor = 0.053
  • Data-to-parameter ratio = 18.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.39 PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.51 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O6 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Pr PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.20 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.19 Ratio
Alert level G PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............ 4 Times
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Poly[[aquapraseodymium(III)]-µ-(8-carboxyoctanoato)-µ-octanedioato] top
Crystal data top
[Pr(C8H12O4)(C8H13O4)(H2O)]Z = 2
Mr = 504.29F(000) = 508
Triclinic, P1Dx = 1.789 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.4690 (17) ÅCell parameters from 9061 reflections
b = 9.0086 (18) Åθ = 3.1–27.5°
c = 13.100 (3) ŵ = 2.65 mm1
α = 100.55 (3)°T = 298 K
β = 103.95 (3)°Block, green
γ = 97.85 (3)°0.28 × 0.22 × 0.21 mm
V = 936.3 (4) Å3
Data collection top
Rigaku R-AXIS RAPID
diffractometer
4249 independent reflections
Radiation source: fine-focus sealed tube4072 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.012
Detector resolution: 0 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 1010
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1111
Tmin = 0.502, Tmax = 0.574l = 1616
9320 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.019Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.053H-atom parameters constrained
S = 1.16 w = 1/[σ2(Fo2) + (0.0218P)2 + 1.4812P]
where P = (Fo2 + 2Fc2)/3
4249 reflections(Δ/σ)max = 0.001
235 parametersΔρmax = 1.10 e Å3
0 restraintsΔρmin = 0.46 e Å3
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
xyzUiso*/Ueq
Pr0.250747 (16)0.520682 (15)0.497569 (10)0.01616 (5)
O10.0542 (2)0.3790 (2)0.40878 (15)0.0244 (4)
O20.1196 (2)0.3457 (3)0.31034 (16)0.0312 (5)
C10.0243 (3)0.3243 (3)0.3191 (2)0.0216 (5)
C20.1659 (3)0.2321 (4)0.2266 (2)0.0276 (6)
H2A0.25730.28730.21970.033*
H2B0.20280.13520.24380.033*
C30.1267 (4)0.1983 (4)0.1184 (2)0.0303 (6)
H3A0.04340.13400.12230.036*
H3B0.08110.29400.10320.036*
C40.2795 (4)0.1176 (4)0.0271 (2)0.0286 (6)
H4A0.36390.18060.02590.034*
H4B0.32250.02080.04200.034*
C50.2487 (4)0.0857 (4)0.0842 (2)0.0312 (6)
H5A0.20240.18170.09860.037*
H5B0.16780.01910.08430.037*
C60.4055 (4)0.0103 (4)0.1736 (2)0.0288 (6)
H6A0.48670.07640.17270.035*
H6B0.45110.08610.15930.035*
C70.3768 (4)0.0209 (4)0.2854 (2)0.0341 (7)
H7A0.33040.07500.29990.041*
H7B0.29760.08880.28720.041*
C80.5363 (4)0.0936 (3)0.3718 (2)0.0279 (6)
O30.6356 (4)0.0039 (3)0.3953 (2)0.0612 (9)
H30.71770.06060.44410.073*
O40.5672 (3)0.2307 (3)0.4117 (2)0.0429 (6)
O50.5353 (2)0.4566 (2)0.59741 (15)0.0246 (4)
O60.3621 (3)0.5063 (3)0.69220 (16)0.0346 (5)
C90.4989 (3)0.4754 (3)0.6870 (2)0.0216 (5)
C100.6191 (4)0.4552 (4)0.7862 (2)0.0313 (6)
H10A0.57880.35910.80310.038*
H10B0.72500.44870.77130.038*
C110.6442 (4)0.5842 (4)0.8827 (2)0.0358 (7)
H11A0.53710.59580.89390.043*
H11B0.69230.67900.86760.043*
C120.7550 (4)0.5602 (4)0.9856 (2)0.0345 (7)
H12A0.85970.54230.97290.041*
H12B0.70360.46861.00300.041*
C130.7890 (4)0.6940 (4)1.0817 (2)0.0358 (7)
H13A0.68470.70971.09620.043*
H13B0.83710.78641.06360.043*
C140.9048 (4)0.6707 (4)1.1833 (2)0.0307 (6)
H14A0.85360.58251.20440.037*
H14B1.00670.64871.16790.037*
C150.9452 (4)0.8098 (4)1.2758 (2)0.0320 (6)
H15A0.84390.82491.29500.038*
H15B0.98420.89941.25110.038*
C161.0737 (4)0.8010 (3)1.3762 (2)0.0258 (5)
O71.1193 (3)0.9235 (3)1.45007 (19)0.0429 (6)
O81.1273 (3)0.6825 (2)1.38272 (16)0.0338 (5)
O90.2304 (3)0.2445 (3)0.5084 (2)0.0459 (6)
H9A0.15900.16610.48930.069*
H9B0.32280.22960.53630.069*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pr0.01321 (7)0.02013 (8)0.01259 (7)0.00306 (5)0.00103 (5)0.00077 (5)
O10.0193 (9)0.0335 (10)0.0160 (9)0.0055 (7)0.0031 (7)0.0033 (7)
O20.0195 (10)0.0434 (12)0.0223 (10)0.0000 (8)0.0050 (8)0.0081 (9)
C10.0201 (12)0.0230 (13)0.0176 (12)0.0049 (10)0.0009 (9)0.0007 (9)
C20.0212 (13)0.0352 (15)0.0184 (13)0.0025 (11)0.0008 (10)0.0056 (11)
C30.0240 (14)0.0412 (17)0.0175 (13)0.0021 (12)0.0011 (10)0.0046 (11)
C40.0250 (14)0.0374 (16)0.0170 (13)0.0017 (11)0.0022 (10)0.0023 (11)
C50.0267 (15)0.0407 (17)0.0183 (13)0.0006 (12)0.0027 (11)0.0036 (11)
C60.0278 (14)0.0333 (15)0.0179 (13)0.0010 (11)0.0021 (11)0.0019 (11)
C70.0296 (16)0.0415 (18)0.0208 (14)0.0040 (13)0.0030 (11)0.0055 (12)
C80.0339 (15)0.0285 (14)0.0166 (12)0.0016 (11)0.0057 (11)0.0000 (10)
O30.071 (2)0.0338 (14)0.0509 (16)0.0139 (13)0.0236 (14)0.0094 (11)
O40.0346 (13)0.0278 (12)0.0491 (14)0.0007 (9)0.0061 (10)0.0074 (10)
O50.0199 (9)0.0378 (11)0.0163 (9)0.0069 (8)0.0043 (7)0.0063 (8)
O60.0266 (11)0.0618 (15)0.0194 (10)0.0201 (10)0.0067 (8)0.0099 (9)
C90.0215 (13)0.0272 (13)0.0150 (11)0.0059 (10)0.0026 (9)0.0041 (10)
C100.0317 (15)0.0460 (18)0.0176 (13)0.0185 (13)0.0023 (11)0.0088 (12)
C110.0391 (18)0.0432 (18)0.0203 (14)0.0160 (14)0.0031 (12)0.0037 (12)
C120.0374 (17)0.0450 (18)0.0192 (14)0.0146 (14)0.0009 (12)0.0069 (12)
C130.0344 (17)0.0450 (18)0.0224 (14)0.0124 (14)0.0029 (12)0.0044 (13)
C140.0339 (16)0.0369 (16)0.0182 (13)0.0096 (12)0.0002 (11)0.0058 (11)
C150.0347 (16)0.0355 (16)0.0233 (14)0.0133 (13)0.0000 (12)0.0060 (12)
C160.0288 (14)0.0272 (14)0.0201 (13)0.0059 (11)0.0048 (11)0.0045 (10)
O70.0519 (15)0.0337 (12)0.0303 (12)0.0144 (11)0.0068 (10)0.0057 (9)
O80.0430 (13)0.0311 (11)0.0232 (10)0.0140 (9)0.0027 (9)0.0064 (8)
O90.0376 (13)0.0256 (11)0.0585 (16)0.0041 (9)0.0138 (11)0.0070 (10)
Geometric parameters (Å, º) top
Pr—O12.600 (2)C7—H7B0.9700
Pr—O1i2.466 (2)C8—O41.215 (4)
Pr—O22.555 (2)C8—O31.267 (4)
Pr—O4ii2.451 (2)O3—H30.8498
Pr—O52.644 (2)O4—Prv2.451 (2)
Pr—O5iii2.440 (2)O5—C91.272 (3)
Pr—O62.530 (2)O5—Priii2.4397 (19)
Pr—O8iv2.438 (2)O6—C91.242 (3)
Pr—O92.503 (2)C9—C101.503 (4)
Pr—C12.959 (3)C10—C111.502 (4)
Pr—C92.972 (3)C10—H10A0.9700
O1—C11.286 (3)C10—H10B0.9700
O1—Pri2.4661 (19)C11—C121.515 (4)
O2—C11.244 (3)C11—H11A0.9700
C1—C21.502 (4)C11—H11B0.9700
C2—C31.520 (4)C12—C131.515 (4)
C2—H2A0.9700C12—H12A0.9700
C2—H2B0.9700C12—H12B0.9700
C3—C41.520 (4)C13—C141.518 (4)
C3—H3A0.9700C13—H13A0.9700
C3—H3B0.9700C13—H13B0.9700
C4—C51.525 (4)C14—C151.511 (4)
C4—H4A0.9700C14—H14A0.9700
C4—H4B0.9700C14—H14B0.9700
C5—C61.520 (4)C15—C161.515 (4)
C5—H5A0.9700C15—H15A0.9700
C5—H5B0.9700C15—H15B0.9700
C6—C71.524 (4)C16—O81.224 (4)
C6—H6A0.9700C16—O71.271 (4)
C6—H6B0.9700O8—Prvi2.438 (2)
C7—C81.511 (4)O9—H9A0.8200
C7—H7A0.9700O9—H9B0.8200
O1—Pr—O1i66.82 (7)C3—C4—H4B108.7
O1—Pr—O250.38 (7)C5—C4—H4B108.7
O1—Pr—O4ii145.28 (8)H4A—C4—H4B107.6
O1—Pr—O5138.15 (7)C6—C5—C4112.7 (2)
O1—Pr—O5iii124.79 (6)C6—C5—H5A109.1
O1—Pr—O6114.20 (7)C4—C5—H5A109.1
O1—Pr—O8iv74.90 (8)C6—C5—H5B109.1
O1—Pr—O971.26 (8)C4—C5—H5B109.1
O1i—Pr—O2115.40 (7)H5A—C5—H5B107.8
O1i—Pr—O4ii84.72 (8)C5—C6—C7113.2 (2)
O1i—Pr—O5123.85 (6)C5—C6—H6A108.9
O1i—Pr—O5iii154.05 (7)C7—C6—H6A108.9
O1i—Pr—O674.68 (7)C5—C6—H6B108.9
O1i—Pr—O8iv77.52 (7)C7—C6—H6B108.9
O1i—Pr—O9105.87 (9)H6A—C6—H6B107.8
O2—Pr—O4ii141.63 (9)C8—C7—C6111.4 (3)
O2—Pr—O5113.09 (7)C8—C7—H7A109.4
O2—Pr—O5iii75.04 (7)C6—C7—H7A109.4
O2—Pr—O6140.60 (8)C8—C7—H7B109.4
O2—Pr—O8iv73.70 (8)C6—C7—H7B109.4
O2—Pr—O969.77 (8)H7A—C7—H7B108.0
O4ii—Pr—O574.11 (8)O4—C8—O3123.4 (3)
O4ii—Pr—O5iii74.63 (8)O4—C8—C7120.9 (3)
O4ii—Pr—O674.11 (9)O3—C8—C7115.7 (3)
O4ii—Pr—O8iv80.01 (8)C8—O3—H3104.6
O4ii—Pr—O9138.78 (8)C8—O4—Prv155.0 (2)
O5—Pr—O5iii65.57 (7)C9—O5—Priii147.91 (17)
O5—Pr—O649.77 (7)C9—O5—Pr91.91 (15)
O5—Pr—O8iv143.73 (7)Priii—O5—Pr114.43 (7)
O5—Pr—O966.91 (8)C9—O6—Pr98.11 (16)
O5iii—Pr—O6113.30 (7)O6—C9—O5120.2 (2)
O5iii—Pr—O8iv83.47 (8)O6—C9—C10119.8 (2)
O5iii—Pr—O9100.04 (9)O5—C9—C10120.0 (2)
O6—Pr—O8iv143.34 (8)O6—C9—Pr57.45 (14)
O6—Pr—O970.85 (9)O5—C9—Pr62.76 (13)
O8iv—Pr—O9140.85 (8)C10—C9—Pr177.22 (19)
O8iv—Pr—C171.52 (8)C11—C10—C9112.9 (2)
O5iii—Pr—C199.27 (7)C11—C10—H10A109.0
O4ii—Pr—C1151.42 (8)C9—C10—H10A109.0
O1i—Pr—C191.33 (7)C11—C10—H10B109.0
O9—Pr—C169.43 (8)C9—C10—H10B109.0
O6—Pr—C1131.97 (8)H10A—C10—H10B107.8
O2—Pr—C124.70 (7)C10—C11—C12113.8 (3)
O1—Pr—C125.72 (7)C10—C11—H11A108.8
O5—Pr—C1129.55 (7)C12—C11—H11A108.8
O8iv—Pr—C9151.87 (8)C10—C11—H11B108.8
O5iii—Pr—C989.70 (7)C12—C11—H11B108.8
O4ii—Pr—C971.88 (9)H11A—C11—H11B107.7
O1i—Pr—C998.77 (7)C11—C12—C13114.0 (3)
O9—Pr—C967.20 (8)C11—C12—H12A108.7
O6—Pr—C924.45 (7)C13—C12—H12A108.7
O2—Pr—C9130.66 (8)C11—C12—H12B108.7
O1—Pr—C9129.78 (7)C13—C12—H12B108.7
O5—Pr—C925.33 (7)H12A—C12—H12B107.6
C1—Pr—C9136.61 (8)C12—C13—C14113.5 (3)
C1—O1—Pri148.15 (17)C12—C13—H13A108.9
C1—O1—Pr92.94 (15)C14—C13—H13A108.9
Pri—O1—Pr113.18 (7)C12—C13—H13B108.9
C1—O2—Pr96.15 (16)C14—C13—H13B108.9
O2—C1—O1120.3 (2)H13A—C13—H13B107.7
O2—C1—C2121.1 (2)C15—C14—C13112.4 (3)
O1—C1—C2118.6 (2)C15—C14—H14A109.1
O2—C1—Pr59.15 (14)C13—C14—H14A109.1
O1—C1—Pr61.34 (13)C15—C14—H14B109.1
C2—C1—Pr177.0 (2)C13—C14—H14B109.1
C1—C2—C3115.0 (2)H14A—C14—H14B107.9
C1—C2—H2A108.5C14—C15—C16115.2 (2)
C3—C2—H2A108.5C14—C15—H15A108.5
C1—C2—H2B108.5C16—C15—H15A108.5
C3—C2—H2B108.5C14—C15—H15B108.5
H2A—C2—H2B107.5C16—C15—H15B108.5
C2—C3—C4112.0 (2)H15A—C15—H15B107.5
C2—C3—H3A109.2O8—C16—O7124.2 (3)
C4—C3—H3A109.2O8—C16—C15120.7 (3)
C2—C3—H3B109.2O7—C16—C15115.1 (3)
C4—C3—H3B109.2C16—O8—Prvi148.01 (19)
H3A—C3—H3B107.9Pr—O9—H9A137.7
C3—C4—C5114.3 (2)Pr—O9—H9B109.1
C3—C4—H4A108.7H9A—O9—H9B113.1
C5—C4—H4A108.7
Symmetry codes: (i) x, y+1, z+1; (ii) x+1, y+1, z+1; (iii) x+1, y+1, z+1; (iv) x1, y, z1; (v) x1, y1, z1; (vi) x+1, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3···O7vii0.851.672.441 (4)149
O9—H9A···O7v0.822.112.816 (4)144
O9—H9B···O3vi0.822.472.987 (4)122
Symmetry codes: (v) x1, y1, z1; (vi) x+1, y, z+1; (vii) x2, y1, z2.
 

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