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The title compound, catena-poly­[[aqua(5-butyl-2-pyridine­carboxyl­ato-κ2N,O)­cadmium(II)]-μ-5-butyl-2-pyridine­carb­oxy­l­ato-κ3N,O:O′], [CdII(C6H4NO2)2(H2O)], is a polymeric structure containing six-coordinate CdII in a distorted octahedral arrangement. The CdII atom is bonded to two N,O-bidentate ligands and one water O atom. The sixth coordination site is filled by a bridging Cd—O bond from a neighboring ligand.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802011285/wn6103sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802011285/wn6103Isup2.hkl
Contains datablock I

CCDC reference: 189878

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.016 Å
  • R factor = 0.047
  • wR factor = 0.188
  • Data-to-parameter ratio = 19.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
PLAT_360 Alert C Short C(sp3)-C(sp3) Bond C20 - C21 = 1.42 Ang.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check

Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation & Rigaku, 1999); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation & Rigaku, 1999); program(s) used to solve structure: SIR88 (Burla et al., 1999) and DIRDIF94 (Beurskens et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.

(I) top
Crystal data top
[Cd(C6H4NO2)2(H2O)]F(000) = 992.0
Mr = 486.84Dx = 1.506 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.7107 Å
Hall symbol: -P 2ybcCell parameters from 25 reflections
a = 15.610 (3) Åθ = 12.0–14.1°
b = 9.623 (4) ŵ = 1.05 mm1
c = 15.923 (3) ÅT = 296 K
β = 116.17 (1)°Plate, colorless
V = 2146.7 (11) Å30.40 × 0.20 × 0.05 mm
Z = 4
Data collection top
Rigaku AFC-5R
diffractometer
Rint = 0.065
ω–2θ scansθmax = 27.5°
Absorption correction: ψ scan
(North et al., 1968)
h = 020
Tmin = 0.777, Tmax = 0.949k = 012
5402 measured reflectionsl = 2018
4939 independent reflections3 standard reflections every 150 reflections
2200 reflections with I > 2σ(I) intensity decay: 1.3%
Refinement top
Refinement on F2H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.047 w = 1/[σ2(Fo2) + (0.1P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.188(Δ/σ)max < 0.001
S = 0.92Δρmax = 0.61 e Å3
4939 reflectionsΔρmin = 0.69 e Å3
255 parameters
Special details top

Refinement. Refinement using reflections with F2 > -10.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.03595 (4)0.16675 (6)0.86049 (4)0.0457 (2)
O10.2285 (5)0.0718 (9)1.1430 (5)0.091 (3)
O20.1015 (5)0.0808 (7)1.0078 (5)0.069 (2)
O30.0617 (4)0.5839 (6)0.7625 (4)0.052 (1)
O40.0088 (5)0.3772 (6)0.7844 (4)0.058 (2)
O50.0898 (6)0.0173 (8)0.8059 (6)0.096 (3)
N10.2033 (5)0.2005 (7)0.9258 (5)0.047 (2)
N20.0559 (5)0.3071 (6)0.9087 (4)0.042 (1)
C20.2492 (6)0.1543 (9)1.0141 (6)0.053 (2)
C30.3471 (8)0.159 (1)1.0617 (7)0.079 (3)
C40.3993 (7)0.207 (1)1.0173 (7)0.085 (4)
C50.3536 (7)0.258 (1)0.9253 (7)0.062 (2)
C60.2539 (6)0.2506 (10)0.8836 (6)0.057 (2)
C70.1885 (8)0.099 (1)1.0596 (7)0.063 (3)
C80.4081 (9)0.312 (1)0.8729 (9)0.091 (4)
C90.4503 (9)0.194 (1)0.8365 (9)0.103 (4)
C100.3785 (9)0.112 (1)0.7622 (9)0.091 (4)
C110.426 (1)0.008 (2)0.722 (1)0.141 (6)
C120.0773 (5)0.4328 (7)0.8710 (5)0.037 (2)
C130.1289 (6)0.5261 (8)0.8970 (6)0.052 (2)
C140.1584 (6)0.4836 (9)0.9627 (6)0.053 (2)
C150.1378 (6)0.3556 (8)1.0014 (6)0.048 (2)
C160.0869 (6)0.2686 (9)0.9713 (6)0.050 (2)
C170.0408 (6)0.4672 (8)0.7999 (5)0.041 (2)
C180.1711 (7)0.305 (1)1.0724 (6)0.062 (3)
C190.2673 (8)0.246 (1)1.0299 (8)0.083 (3)
C200.2969 (9)0.187 (1)1.1040 (10)0.094 (4)
C210.307 (1)0.284 (2)1.166 (1)0.135 (6)
H30.37780.12931.12360.0951*
H40.46560.20651.04850.1026*
H5WA0.10410.01990.84640.0811*
H5WB0.06970.01860.77020.0811*
H60.22080.28230.82250.0689*
H8A0.36540.36800.82020.1093*
H8B0.45950.37190.91410.1093*
H9A0.49290.23460.81360.1237*
H9B0.48800.13340.88830.1237*
H10A0.33630.17270.71280.1088*
H10B0.34060.06140.78670.1088*
H11A0.47060.05660.70640.2118*
H11B0.37770.03420.66680.2118*
H11C0.45840.06210.76780.2118*
H130.14320.61450.87090.0620*
H140.19340.54450.98090.0637*
H160.07340.17910.99560.0599*
H18A0.12680.23581.11200.0743*
H18B0.16980.38291.11190.0743*
H19A0.27000.17260.98710.0999*
H19B0.31250.31750.99390.0999*
H20A0.35720.13821.07130.1129*
H20B0.24970.11821.14110.1129*
H21A0.24500.31531.21080.2032*
H21B0.33910.24101.19880.2032*
H21C0.34370.36241.13140.2032*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0591 (4)0.0331 (3)0.0582 (4)0.0025 (3)0.0381 (3)0.0009 (3)
O10.097 (6)0.131 (7)0.049 (4)0.011 (5)0.035 (4)0.019 (4)
O20.073 (5)0.067 (4)0.080 (5)0.013 (4)0.047 (4)0.022 (4)
O30.069 (4)0.038 (3)0.064 (4)0.007 (3)0.043 (3)0.009 (3)
O40.088 (4)0.039 (3)0.072 (4)0.011 (3)0.058 (4)0.007 (3)
O50.133 (6)0.080 (5)0.138 (7)0.046 (5)0.117 (6)0.046 (5)
N10.053 (4)0.043 (4)0.048 (4)0.003 (3)0.025 (3)0.000 (3)
N20.049 (4)0.036 (4)0.045 (3)0.003 (3)0.026 (3)0.008 (3)
C20.060 (5)0.053 (5)0.055 (5)0.003 (4)0.034 (4)0.003 (4)
C30.074 (7)0.109 (9)0.059 (6)0.008 (7)0.034 (5)0.008 (6)
C40.046 (5)0.14 (1)0.067 (7)0.003 (6)0.018 (5)0.004 (7)
C50.063 (6)0.054 (5)0.081 (7)0.017 (5)0.041 (5)0.015 (5)
C60.065 (6)0.061 (6)0.052 (5)0.006 (5)0.031 (5)0.001 (5)
C70.074 (7)0.057 (6)0.074 (7)0.014 (5)0.047 (6)0.016 (5)
C80.081 (7)0.11 (1)0.094 (8)0.019 (7)0.053 (7)0.005 (7)
C90.088 (9)0.14 (1)0.101 (9)0.005 (9)0.061 (8)0.001 (9)
C100.085 (8)0.097 (9)0.098 (9)0.007 (7)0.047 (8)0.004 (7)
C110.15 (1)0.14 (1)0.12 (1)0.07 (1)0.05 (1)0.00 (1)
C120.039 (4)0.031 (3)0.039 (4)0.002 (3)0.015 (3)0.001 (3)
C130.064 (6)0.038 (4)0.062 (5)0.007 (4)0.036 (5)0.004 (4)
C140.063 (5)0.049 (5)0.059 (5)0.004 (4)0.038 (5)0.001 (4)
C150.054 (5)0.046 (5)0.050 (4)0.001 (4)0.029 (4)0.005 (4)
C160.061 (5)0.042 (4)0.060 (5)0.002 (4)0.039 (4)0.002 (4)
C170.051 (5)0.039 (4)0.039 (4)0.004 (4)0.026 (4)0.001 (3)
C180.061 (5)0.080 (7)0.057 (5)0.002 (5)0.037 (5)0.006 (5)
C190.095 (8)0.088 (8)0.078 (7)0.020 (7)0.048 (6)0.001 (7)
C200.093 (8)0.091 (9)0.115 (10)0.008 (7)0.062 (8)0.021 (8)
C210.16 (1)0.14 (1)0.16 (1)0.07 (1)0.12 (1)0.06 (1)
Geometric parameters (Å, º) top
Cd1—O22.262 (7)C9—H9A0.970
Cd1—O3i2.308 (7)C9—H9B0.970
Cd1—O42.301 (6)C10—C111.54 (2)
Cd1—O52.274 (8)C10—H10A0.970
Cd1—N12.370 (7)C10—H10B0.970
Cd1—N22.333 (8)C11—H11A0.960
O1—C71.22 (1)C11—H11B0.960
O2—C71.25 (1)C11—H11C0.960
O3—C171.245 (9)C12—C131.39 (1)
O4—C171.26 (1)C12—C171.51 (1)
O5—H5WA0.850C13—C141.38 (2)
O5—H5WB0.835C13—H130.930
N1—C21.34 (1)C14—C151.35 (1)
N1—C61.33 (1)C14—H140.930
N2—C121.326 (9)C15—C161.38 (1)
N2—C161.34 (1)C15—C181.52 (2)
C2—C31.37 (1)C16—H160.930
C2—C71.52 (2)C18—C191.46 (1)
C3—C41.38 (2)C18—H18A0.970
C3—H30.930C18—H18B0.970
C4—C51.40 (1)C19—C201.55 (2)
C4—H40.930C19—H19A0.970
C5—C61.40 (1)C19—H19B0.970
C5—C81.52 (2)C20—C211.43 (2)
C6—H60.930C20—H20A0.970
C8—C91.55 (2)C20—H20B0.970
C8—H8A0.970C21—H21A0.960
C8—H8B0.970C21—H21B0.960
C9—C101.46 (2)C21—H21C0.960
O1···O5ii2.76 (1)O3···C6iii3.291 (10)
O2···O5ii3.19 (1)O3···C18iv3.582 (10)
O2···C16ii3.40 (1)O4···O5iii2.66 (1)
O2···O2ii3.44 (2)O5···C7ii3.33 (2)
O3···N1iii3.047 (8)N2···C13iv3.550 (9)
O3···O5iii3.08 (1)C12···C14iv3.551 (10)
O3···O4iii3.123 (9)C15···C17iv3.594 (10)
O2—Cd1—O3i125.8 (2)H9A—C9—H9B107.7
O2—Cd1—O4139.6 (2)C9—C10—C11110 (1)
O2—Cd1—O594.9 (3)C9—C10—H10A109.5
O2—Cd1—N171.8 (3)C9—C10—H10B109.5
O2—Cd1—N286.2 (3)C11—C10—H10A109.5
O3i—Cd1—O485.3 (2)C11—C10—H10B109.5
O3i—Cd1—O584.3 (3)H10A—C10—H10B108.1
O3i—Cd1—N181.3 (2)C10—C11—H11A109.5
O3i—Cd1—N2147.3 (2)C10—C11—H11B109.5
O4—Cd1—O5115.3 (2)C10—C11—H11C109.5
O4—Cd1—N191.3 (2)H11A—C11—H11B109.5
O4—Cd1—N270.5 (3)H11A—C11—H11C109.5
O5—Cd1—N1148.5 (3)H11B—C11—H11C109.5
O5—Cd1—N286.5 (3)N2—C12—C13121.3 (9)
N1—Cd1—N2119.7 (2)N2—C12—C17115.8 (7)
Cd1—O2—C7119.8 (8)C13—C12—C17122.9 (7)
Cd1iii—O3—C17127.6 (6)C12—C13—C14117.9 (8)
Cd1—O4—C17119.3 (6)C12—C13—H13121.1
Cd1—O5—H5WA116.6C14—C13—H13121.1
Cd1—O5—H5WB90.1C13—C14—C15121.6 (9)
H5WA—O5—H5WB130.2C13—C14—H14119.2
Cd1—N1—C2113.0 (6)C15—C14—H14119.2
Cd1—N1—C6127.8 (5)C14—C15—C16117.0 (10)
C2—N1—C6119.1 (7)C14—C15—C18122.5 (9)
Cd1—N2—C12116.6 (6)C16—C15—C18120.4 (8)
Cd1—N2—C16124.2 (5)N2—C16—C15123.0 (8)
C12—N2—C16119.2 (8)N2—C16—H16118.5
N1—C2—C3121 (1)C15—C16—H16118.5
N1—C2—C7117.4 (8)O3—C17—O4125.6 (9)
C3—C2—C7121.5 (8)O3—C17—C12116.7 (8)
C2—C3—C4119.6 (9)O4—C17—C12117.7 (7)
C2—C3—H3120.2C15—C18—C19113.5 (8)
C4—C3—H3120.2C15—C18—H18A108.9
C3—C4—C5120.8 (9)C15—C18—H18B108.9
C3—C4—H4119.6C19—C18—H18A108.9
C5—C4—H4119.6C19—C18—H18B108.9
C4—C5—C6115 (1)H18A—C18—H18B107.7
C4—C5—C8122.8 (9)C18—C19—C20112.3 (9)
C6—C5—C8122.1 (9)C18—C19—H19A109.1
N1—C6—C5124.3 (8)C18—C19—H19B109.1
N1—C6—H6117.9C20—C19—H19A109.1
C5—C6—H6117.9C20—C19—H19B109.1
O1—C7—O2125 (1)H19A—C19—H19B107.9
O1—C7—C2117.8 (9)C19—C20—C21116 (1)
O2—C7—C2117.2 (9)C19—C20—H20A108.2
C5—C8—C9112 (1)C19—C20—H20B108.2
C5—C8—H8A109.0C21—C20—H20A108.2
C5—C8—H8B109.0C21—C20—H20B108.2
C9—C8—H8A109.0H20A—C20—H20B107.3
C9—C8—H8B109.0C20—C21—H21A109.5
H8A—C8—H8B107.8C20—C21—H21B109.5
C8—C9—C10113 (1)C20—C21—H21C109.5
C8—C9—H9A108.8H21A—C21—H21B109.5
C8—C9—H9B108.8H21A—C21—H21C109.5
C10—C9—H9A108.8H21B—C21—H21C109.5
C10—C9—H9B108.8
Cd1—O2—C7—O1170.7 (9)O5—Cd1—N2—C1661.8 (6)
Cd1—O2—C7—C211 (1)N1—Cd1—O2—C76.7 (8)
Cd1—O4—C17—O3179.0 (5)N1—Cd1—O4—C17122.2 (5)
Cd1—O4—C17—C122.0 (8)N1—Cd1—N2—C1279.7 (5)
Cd1—N1—C2—C3176.8 (8)N1—Cd1—N2—C1699.9 (6)
Cd1—N1—C2—C74.1 (10)N1—C2—C3—C42 (1)
Cd1—N1—C6—C5175.4 (7)N1—C6—C5—C40 (1)
Cd1—N2—C12—C13177.9 (5)N1—C6—C5—C8177.9 (10)
Cd1—N2—C12—C171.3 (7)N2—Cd1—O2—C7116.2 (8)
Cd1—N2—C16—C15177.3 (5)N2—Cd1—O4—C171.0 (5)
O1—C7—C2—N1171.5 (9)N2—Cd1—N1—C273.7 (6)
O1—C7—C2—C37 (1)N2—Cd1—N1—C6110.5 (7)
O2—Cd1—O4—C1759.3 (7)N2—C12—C13—C140 (1)
O2—Cd1—N1—C20.7 (6)N2—C16—C15—C141 (1)
O2—Cd1—N1—C6175.0 (8)N2—C16—C15—C18179.8 (7)
O2—Cd1—N2—C12146.2 (5)C2—N1—C6—C50 (1)
O2—Cd1—N2—C1633.3 (5)C2—C3—C4—C53 (1)
O2—C7—C2—N110 (1)C3—C2—N1—C60 (1)
O2—C7—C2—C3170.7 (10)C3—C4—C5—C62 (1)
O3—Cd1iii—O2iii—C7iii71.1 (8)C3—C4—C5—C8179 (1)
O3—Cd1iii—O4iii—C17iii156.7 (5)C4—C3—C2—C7178 (1)
O3—Cd1iii—N1iii—C2iii133.0 (6)C4—C5—C8—C976 (1)
O3—Cd1iii—N1iii—C6iii42.7 (7)C5—C8—C9—C1068 (1)
O3—Cd1iii—N2iii—C12iii44.8 (7)C6—N1—C2—C7179.7 (8)
O3—Cd1iii—N2iii—C16iii135.6 (5)C6—C5—C8—C9100 (1)
O3—C17—C12—N2178.7 (6)C8—C9—C10—C11173 (1)
O3—C17—C12—C132.1 (9)C12—N2—C16—C152 (1)
O4—Cd1—O2—C762.7 (10)C12—C13—C14—C150 (1)
O4—Cd1—N1—C2141.9 (6)C13—C12—N2—C161.7 (9)
O4—Cd1—N1—C642.3 (7)C13—C14—C15—C160 (1)
O4—Cd1—N2—C120.2 (4)C13—C14—C15—C18178.7 (7)
O4—Cd1—N2—C16179.8 (6)C14—C13—C12—C17179.8 (6)
O4—C17—C12—N22.2 (9)C14—C15—C18—C1985 (1)
O4—C17—C12—C13177.0 (6)C15—C18—C19—C20176.1 (9)
O5—Cd1—O2—C7157.6 (8)C16—N2—C12—C17179.2 (6)
O5—Cd1—O4—C1775.2 (6)C16—C15—C18—C1992 (1)
O5—Cd1—N1—C269.3 (9)C18—C19—C20—C2165 (1)
O5—Cd1—N1—C6106.5 (9)C18—C19—C20—C2165 (1)
O5—Cd1—N2—C12118.7 (5)
Symmetry codes: (i) x, y1/2, z+3/2; (ii) x, y, z+2; (iii) x, y+1/2, z+3/2; (iv) x, y+1, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5WA···O1ii0.852.082.76 (1)137
O5—H5WB···O4i0.841.842.66 (1)167
Symmetry codes: (i) x, y1/2, z+3/2; (ii) x, y, z+2.
 

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