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In the title structure, {[Er(C7H3NO4)(C7H4NO4)(H2O)2]·4H2O}n, the ErIII atom is nine-coordin­ated by a tridendate pyridine-2,6-dicarboxyl­ate (pdc) ligand, a tridentate 6-carboxy­pyridine-2-carboxyl­ate ligand (Hpdc), two water mol­ecules and a bridging carboxyl­ate O atom from a symmetry-related ligand, forming a one-dimensional chain structure propagating along the c axis. In the crystal structure, inter­molecular O—H...O hydrogen bonds link these chains into a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806048665/lh2219sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806048665/lh2219Isup2.hkl
Contains datablock I

CCDC reference: 623574

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.031
  • wR factor = 0.086
  • Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.56 Ratio PLAT355_ALERT_3_B Long O-H Bond (0.82A) O13 - H13A ... 1.09 Ang.
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 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 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.

catena-poly[[[diaqua(6-carboxypyridine-2-carboxylato-κ3O,N,O')erbium(III)]- µ-pyridine-2,6-dicarboxylato-κ4O,N,O':O] tetrahydrate] top
Crystal data top
[Er(C7H3NO4)(C7H4NO4)(H2O)2]·4H2OF(000) = 1188
Mr = 606.57Dx = 2.051 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5265 reflections
a = 13.9915 (15) Åθ = 2.4–28.3°
b = 11.2079 (12) ŵ = 4.35 mm1
c = 12.8282 (14) ÅT = 292 K
β = 102.439 (2)°Block, colourless
V = 1964.4 (4) Å30.20 × 0.10 × 0.10 mm
Z = 4
Data collection top
Bruker SMART CCD
diffractometer
4276 independent reflections
Radiation source: fine-focus sealed tube3976 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.047
φ and ω scansθmax = 27.0°, θmin = 1.5°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1717
Tmin = 0.462, Tmax = 0.650k = 1214
16162 measured reflectionsl = 1616
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)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.086H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0536P)2 + 3.616P]
where P = (Fo2 + 2Fc2)/3
4276 reflections(Δ/σ)max = 0.001
280 parametersΔρmax = 1.04 e Å3
0 restraintsΔρmin = 0.81 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
Er10.729855 (12)0.795913 (15)0.351028 (13)0.01823 (8)
O10.5161 (3)1.1015 (3)0.3732 (3)0.0380 (8)
H1O0.56711.14650.39860.046*
O20.6468 (2)0.9921 (3)0.3635 (2)0.0253 (6)
O30.6582 (2)0.6005 (2)0.3673 (2)0.0219 (6)
O40.5340 (2)0.4797 (3)0.3754 (3)0.0342 (7)
O50.7796 (2)0.8291 (3)0.7166 (2)0.0213 (6)
O60.7254 (2)0.7784 (2)0.5448 (2)0.0192 (6)
O70.8420 (2)0.9264 (2)0.2797 (2)0.0233 (6)
O80.9178 (3)1.1023 (3)0.2827 (2)0.0334 (7)
O90.8726 (2)0.6884 (3)0.4350 (2)0.0260 (7)
H9A0.89580.69130.49970.031*
H9B0.89720.63480.40650.031*
O100.6327 (2)0.8453 (3)0.1758 (2)0.0308 (7)
H10A0.59120.89660.16900.037*
H10B0.65420.83270.12280.037*
N30.5506 (2)0.7909 (3)0.3668 (3)0.0185 (7)
N40.8306 (2)0.9455 (3)0.4806 (2)0.0137 (6)
C10.4993 (3)0.8924 (4)0.3654 (3)0.0239 (8)
C20.4000 (4)0.8926 (5)0.3628 (4)0.0408 (12)
H20.36560.96390.36070.049*
C30.3537 (4)0.7848 (5)0.3635 (6)0.0520 (16)
H30.28680.78250.36110.062*
C40.4062 (4)0.6792 (5)0.3678 (5)0.0402 (12)
H40.37620.60550.36990.048*
C50.5056 (3)0.6879 (4)0.3686 (3)0.0223 (8)
C60.5607 (3)1.0018 (4)0.3672 (3)0.0243 (8)
C70.5706 (3)0.5804 (4)0.3715 (3)0.0210 (8)
C80.8254 (3)0.9486 (3)0.5838 (3)0.0149 (7)
C90.8613 (3)1.0436 (4)0.6500 (3)0.0206 (8)
H90.85861.04270.72180.025*
C100.9009 (3)1.1388 (4)0.6072 (3)0.0248 (8)
H100.92381.20460.64940.030*
C110.9065 (3)1.1364 (3)0.5002 (3)0.0220 (8)
H110.93291.20040.46980.026*
C120.8720 (3)1.0369 (3)0.4404 (3)0.0163 (7)
C130.7732 (3)0.8438 (3)0.6192 (3)0.0146 (7)
C140.8780 (3)1.0222 (4)0.3242 (3)0.0205 (8)
O110.9587 (2)0.6931 (3)0.6480 (2)0.0284 (7)
H11A0.98400.75920.65720.034*
H11B0.94090.66840.70040.034*
O120.6283 (3)0.2745 (3)0.3879 (4)0.0610 (13)
H12A0.59770.33670.37590.073*
H12B0.67410.29600.34730.073*
O130.8019 (3)0.4040 (4)0.4112 (4)0.0710 (14)
H13A0.79320.42050.49250.085*
H13B0.78150.46900.38740.085*
O140.9713 (2)0.4420 (3)0.5975 (3)0.0352 (7)
H14A0.98890.51170.60320.042*
H14B0.95160.41840.64920.042*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Er10.02110 (12)0.01789 (12)0.01640 (11)0.00013 (6)0.00559 (8)0.00080 (6)
O10.0394 (19)0.0247 (17)0.049 (2)0.0116 (14)0.0069 (16)0.0065 (15)
O20.0276 (15)0.0161 (14)0.0321 (15)0.0039 (11)0.0060 (12)0.0025 (12)
O30.0218 (14)0.0151 (13)0.0298 (15)0.0001 (10)0.0081 (11)0.0010 (11)
O40.0295 (16)0.0204 (15)0.053 (2)0.0076 (13)0.0088 (15)0.0001 (14)
O50.0306 (15)0.0211 (13)0.0130 (12)0.0056 (12)0.0067 (11)0.0021 (11)
O60.0259 (15)0.0190 (13)0.0133 (12)0.0087 (11)0.0058 (11)0.0015 (10)
O70.0345 (16)0.0229 (14)0.0157 (12)0.0100 (12)0.0125 (11)0.0051 (11)
O80.054 (2)0.0271 (16)0.0252 (15)0.0170 (14)0.0214 (14)0.0004 (13)
O90.0293 (16)0.0303 (16)0.0160 (13)0.0109 (12)0.0004 (12)0.0052 (11)
O100.0350 (17)0.0411 (19)0.0160 (13)0.0203 (14)0.0052 (12)0.0018 (13)
N30.0183 (16)0.0213 (18)0.0167 (15)0.0017 (12)0.0053 (13)0.0001 (12)
N40.0176 (14)0.0122 (14)0.0122 (13)0.0018 (11)0.0054 (11)0.0002 (11)
C10.024 (2)0.026 (2)0.0225 (19)0.0091 (16)0.0069 (15)0.0001 (16)
C20.029 (2)0.039 (3)0.058 (3)0.015 (2)0.019 (2)0.002 (2)
C30.026 (3)0.049 (3)0.086 (5)0.006 (2)0.024 (3)0.008 (3)
C40.023 (2)0.038 (3)0.064 (4)0.0029 (19)0.018 (2)0.006 (3)
C50.019 (2)0.024 (2)0.025 (2)0.0017 (15)0.0078 (16)0.0003 (16)
C60.034 (2)0.019 (2)0.0196 (18)0.0085 (16)0.0045 (16)0.0027 (15)
C70.0211 (19)0.022 (2)0.0201 (18)0.0025 (15)0.0052 (15)0.0020 (15)
C80.0169 (17)0.0140 (17)0.0140 (16)0.0006 (13)0.0041 (13)0.0000 (13)
C90.0259 (19)0.0214 (19)0.0141 (16)0.0021 (15)0.0034 (14)0.0008 (14)
C100.032 (2)0.021 (2)0.0212 (19)0.0097 (16)0.0059 (16)0.0061 (16)
C110.030 (2)0.0172 (19)0.0202 (18)0.0060 (15)0.0082 (16)0.0001 (15)
C120.0205 (17)0.0150 (17)0.0142 (16)0.0017 (13)0.0056 (13)0.0011 (13)
C130.0181 (17)0.0135 (17)0.0135 (15)0.0017 (13)0.0063 (13)0.0011 (14)
C140.027 (2)0.0194 (19)0.0182 (17)0.0029 (15)0.0106 (15)0.0005 (15)
O110.0321 (17)0.0338 (18)0.0201 (14)0.0035 (12)0.0075 (13)0.0022 (12)
O120.063 (3)0.0256 (19)0.098 (4)0.0037 (18)0.025 (3)0.001 (2)
O130.062 (3)0.037 (2)0.105 (4)0.012 (2)0.003 (3)0.003 (2)
O140.048 (2)0.0314 (17)0.0325 (17)0.0086 (15)0.0223 (15)0.0033 (14)
Geometric parameters (Å, º) top
Er1—O92.382 (3)C1—C21.382 (6)
Er1—O102.427 (3)C1—C61.495 (6)
Er1—O32.436 (3)C2—C31.372 (8)
Er1—O5i2.437 (3)C2—H20.9300
Er1—O72.461 (3)C3—C41.388 (7)
Er1—O62.507 (3)C3—H30.9300
Er1—O22.508 (3)C4—C51.391 (6)
Er1—N32.559 (3)C4—H40.9300
Er1—N42.560 (3)C5—C71.506 (5)
O1—C61.291 (5)C8—C91.386 (5)
O1—H1O0.8769C8—C131.504 (5)
O2—C61.221 (5)C9—C101.370 (6)
O3—C71.259 (5)C9—H90.9300
O4—C71.244 (5)C10—C111.392 (5)
O5—C131.245 (4)C10—H100.9300
O5—Er1ii2.437 (3)C11—C121.381 (5)
O6—C131.273 (5)C11—H110.9300
O7—C141.267 (5)C12—C141.519 (5)
O8—C141.237 (5)O11—H11A0.8187
O9—H9A0.8243O11—H11B0.8138
O9—H9B0.8161O12—H12A0.8152
O10—H10A0.8084O12—H12B0.9406
O10—H10B0.8129O13—H13A1.0906
N3—C51.317 (5)O13—H13B0.8171
N3—C11.344 (5)O14—H14A0.8177
N4—C121.335 (4)O14—H14B0.8153
N4—C81.342 (4)
O9—Er1—O10141.43 (10)C1—N3—Er1120.7 (3)
O9—Er1—O380.01 (10)C12—N4—C8118.8 (3)
O10—Er1—O397.21 (11)C12—N4—Er1118.4 (2)
O9—Er1—O5i71.91 (10)C8—N4—Er1121.2 (2)
O10—Er1—O5i70.37 (10)N3—C1—C2122.3 (4)
O3—Er1—O5i74.28 (9)N3—C1—C6113.0 (3)
O9—Er1—O785.96 (11)C2—C1—C6124.8 (4)
O10—Er1—O778.16 (11)C3—C2—C1118.1 (4)
O3—Er1—O7150.83 (9)C3—C2—H2120.9
O5i—Er1—O777.10 (9)C1—C2—H2120.9
O9—Er1—O673.12 (10)C2—C3—C4120.3 (5)
O10—Er1—O6143.84 (10)C2—C3—H3119.8
O3—Er1—O675.29 (9)C4—C3—H3119.8
O5i—Er1—O6136.74 (9)C3—C4—C5117.4 (5)
O7—Er1—O6124.69 (9)C3—C4—H4121.3
O9—Er1—O2140.32 (10)C5—C4—H4121.3
O10—Er1—O271.60 (10)N3—C5—C4122.9 (4)
O3—Er1—O2125.30 (10)N3—C5—C7114.4 (3)
O5i—Er1—O2139.12 (9)C4—C5—C7122.8 (4)
O7—Er1—O281.01 (9)O2—C6—O1125.0 (4)
O6—Er1—O283.96 (9)O2—C6—C1119.7 (4)
O9—Er1—N3133.87 (11)O1—C6—C1115.3 (4)
O10—Er1—N373.48 (10)O4—C7—O3125.3 (4)
O3—Er1—N362.95 (9)O4—C7—C5118.3 (4)
O5i—Er1—N3118.52 (10)O3—C7—C5116.3 (3)
O7—Er1—N3139.15 (10)N4—C8—C9122.3 (3)
O6—Er1—N371.67 (10)N4—C8—C13114.2 (3)
O2—Er1—N362.55 (10)C9—C8—C13123.5 (3)
O9—Er1—N475.35 (10)C10—C9—C8118.5 (3)
O10—Er1—N4124.92 (11)C10—C9—H9120.7
O3—Er1—N4135.43 (9)C8—C9—H9120.7
O5i—Er1—N4129.41 (10)C9—C10—C11119.6 (4)
O7—Er1—N463.00 (9)C9—C10—H10120.2
O6—Er1—N462.32 (9)C11—C10—H10120.2
O2—Er1—N465.32 (10)C12—C11—C10118.5 (3)
N3—Er1—N4112.01 (10)C12—C11—H11120.8
C6—O1—H1O98.9C10—C11—H11120.8
C6—O2—Er1123.7 (3)N4—C12—C11122.2 (3)
C7—O3—Er1126.0 (3)N4—C12—C14114.6 (3)
C13—O5—Er1ii144.7 (3)C11—C12—C14123.2 (3)
C13—O6—Er1125.2 (2)O5—C13—O6126.1 (3)
C14—O7—Er1124.0 (2)O5—C13—C8118.1 (3)
Er1—O9—H9A123.1O6—C13—C8115.8 (3)
Er1—O9—H9B124.2O8—C14—O7126.3 (3)
H9A—O9—H9B111.6O8—C14—C12117.9 (3)
Er1—O10—H10A120.5O7—C14—C12115.7 (3)
Er1—O10—H10B120.1H11A—O11—H11B112.9
H10A—O10—H10B114.8H12A—O12—H12B94.0
C5—N3—C1119.0 (4)H13A—O13—H13B96.0
C5—N3—Er1120.1 (2)H14A—O14—H14B112.7
Symmetry codes: (i) x, y+3/2, z1/2; (ii) x, y+3/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O12iii0.881.692.476 (6)147
O9—H9A···O110.821.922.738 (4)176
O9—H9B···O14iv0.822.042.734 (4)142
O10—H10A···O4v0.811.962.735 (4)161
O10—H10B···O6i0.811.992.714 (4)148
O11—H11A···O8vi0.822.112.894 (4)161
O11—H11B···O7ii0.812.172.917 (4)154
O12—H12A···O40.821.832.640 (5)170
O12—H12B···O130.942.172.790 (7)123
O13—H13A···O141.092.583.012 (6)103
O13—H13B···O30.822.242.953 (5)146
O14—H14A···O110.822.182.902 (4)148
O14—H14B···O8ii0.821.892.686 (4)167
Symmetry codes: (i) x, y+3/2, z1/2; (ii) x, y+3/2, z+1/2; (iii) x, y+1, z; (iv) x+2, y+1, z+1; (v) x+1, y+1/2, z+1/2; (vi) x+2, y+2, z+1.
 

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