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The title gadolinium(III) coordination polymer, [Gd(C6H4NO2)(C7H3NO4)(H2O)2]n, has a pyridine-3,4-dicarboxyl­ate-bridged ribbon structure. The isonicotinate anion chelates to the water-coordinated metal atom, which shows ninefold coordination. The isonicotinate unit arises from the deca­rboxylation of pyridine-3,4-dicarboxylic acid under the hydro­thermal conditions of the synthesis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806034180/ng2046sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806034180/ng2046Isup2.hkl
Contains datablock I

CCDC reference: 621417

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.009 Å
  • Disorder in main residue
  • R factor = 0.040
  • wR factor = 0.090
  • Data-to-parameter ratio = 11.8

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.97 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.08 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.00 Ratio PLAT301_ALERT_3_C Main Residue Disorder ......................... 20.00 Perc. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 32.00 A   3 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 31 C2' -C3' -C6 -GD1 -62.00 16.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 32 C4' -C3' -C6 -GD1 105.00 16.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 64 O2W -GD1 -C6 -C3' 81.00 16.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 65 O1W -GD1 -C6 -C3' 7.00 16.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 66 O3 -GD1 -C6 -C3' -7.00 16.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 67 O5 -GD1 -C6 -C3' -121.00 16.00 1.655 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 68 O4 -GD1 -C6 -C3' 161.00 16.00 3.666 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 69 O1 -GD1 -C6 -C3' -108.00 16.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 70 O2 -GD1 -C6 -C3' 83.00 16.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 71 O6 -GD1 -C6 -C3' -68.00 16.00 1.655 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 72 O3 -GD1 -C6 -C3' 157.00 16.00 3.666 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 73 C13 -GD1 -C6 -C3' -94.00 16.00 1.655 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 74 C12 -GD1 -C6 -C3' 157.00 16.00 3.666 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 94 C11 -C10 -C13 -GD1 138.00 5.00 1.555 1.555 1.555 1.455 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 95 C9 -C10 -C13 -GD1 -42.00 5.00 1.555 1.555 1.555 1.455 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 8 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.849(19) ...... 2.11 su-Ra O1W -H1WA 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(7), Rep 0.84(2) ...... 3.50 su-Ra O2W -H2WA 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.83(6), Rep 0.84(2) ...... 3.00 su-Ra O2W -H2WB 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 111(8), Rep 111(3) ...... 2.67 su-Ra H2WA -O2W -H2WB 1.555 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.849(19) ...... 2.11 su-Ra O1W -H6# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(7), Rep 0.84(2) ...... 3.50 su-Ra O2W -H7# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(7), Rep 0.84(2) ...... 3.50 su-Ra O2W -H7# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.83(6), Rep 0.84(2) ...... 3.00 su-Ra O2W -H8# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.83(6), Rep 0.84(2) ...... 3.00 su-Ra O2W -H8# 1.555 1.555 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.24 Ratio PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 16.50 Deg. C3 -C6 -C3' 1.555 1.555 1.555
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 34 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 18 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL.

catena-Poly[bis[diaquaisonicotinatogadolinium(III)]-bis(µ3-pyridine- 3,4-dicarboxylato-κ2O,O')] top
Crystal data top
[Gd(C6H4NO2)(C7H3NO4)(H2O)2]F(000) = 924
Mr = 480.49Dx = 1.943 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 5196 reflections
a = 5.9541 (19) Åθ = 2.6–26.0°
b = 25.047 (8) ŵ = 4.08 mm1
c = 11.215 (4) ÅT = 293 K
β = 100.775 (7)°Block, colourless
V = 1643.0 (9) Å30.37 × 0.23 × 0.12 mm
Z = 4
Data collection top
Bruker APEX area-detector
diffractometer
3112 independent reflections
Radiation source: fine-focus sealed tube2803 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
φ and ω scansθmax = 26.0°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 67
Tmin = 0.314, Tmax = 0.634k = 3010
6192 measured reflectionsl = 1313
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)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.090H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0338P)2 + 7.8772P]
where P = (Fo2 + 2Fc2)/3
3112 reflections(Δ/σ)max < 0.001
264 parametersΔρmax = 1.15 e Å3
246 restraintsΔρmin = 1.10 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*/UeqOcc. (<1)
Gd10.54666 (5)0.433325 (11)0.39043 (2)0.01570 (11)
C10.584 (2)0.1956 (4)0.1858 (13)0.053 (3)0.553 (18)
H1A0.48050.16770.18690.063*0.553 (18)
C20.565 (2)0.2419 (5)0.2515 (12)0.045 (3)0.553 (18)
H2A0.44930.24510.29660.055*0.553 (18)
C30.719 (2)0.2835 (4)0.2498 (12)0.035 (2)0.553 (18)
C40.891 (2)0.2787 (4)0.1824 (13)0.044 (3)0.553 (18)
H4A0.99440.30660.18130.052*0.553 (18)
C50.910 (2)0.2324 (5)0.1167 (12)0.047 (3)0.553 (18)
H5A1.02560.22920.07160.057*0.553 (18)
N10.756 (2)0.1908 (4)0.1184 (12)0.047 (3)0.553 (18)
C1'0.661 (3)0.1873 (5)0.2390 (17)0.051 (3)0.447 (18)
H1'A0.56810.15830.24810.061*0.447 (18)
C2'0.630 (3)0.2356 (6)0.2949 (15)0.044 (3)0.447 (18)
H2'A0.51710.23890.34140.053*0.447 (18)
C3'0.769 (3)0.2789 (5)0.2814 (15)0.036 (3)0.447 (18)
C4'0.939 (3)0.2740 (5)0.2120 (16)0.044 (3)0.447 (18)
H4'A1.03150.30300.20290.053*0.447 (18)
C5'0.969 (2)0.2257 (6)0.1561 (15)0.046 (3)0.447 (18)
H5'A1.08250.22240.10960.056*0.447 (18)
N1'0.830 (3)0.1823 (5)0.1696 (16)0.045 (4)0.447 (18)
C60.6978 (11)0.3331 (2)0.3224 (6)0.0258 (14)
N20.0685 (10)0.5721 (2)0.0150 (5)0.0355 (14)
C110.1830 (11)0.5441 (3)0.0556 (6)0.0275 (14)
H11A0.32650.53080.02130.033*
C100.1001 (10)0.5338 (2)0.1762 (5)0.0176 (12)
C90.1099 (10)0.5551 (2)0.2299 (5)0.0191 (12)
C80.2311 (11)0.5842 (3)0.1572 (6)0.0281 (15)
H8A0.37310.59880.18950.034*
C120.2089 (9)0.5515 (2)0.3622 (5)0.0171 (12)
C130.2357 (10)0.5004 (2)0.2474 (5)0.0190 (12)
C70.1373 (13)0.5908 (3)0.0370 (6)0.0406 (19)
H7A0.22140.60950.01140.049*
O10.7944 (8)0.37527 (17)0.2955 (4)0.0326 (11)
O20.5615 (8)0.33454 (18)0.3938 (4)0.0345 (11)
O30.3430 (7)0.51409 (16)0.4026 (4)0.0224 (9)
O40.1699 (7)0.58901 (17)0.4287 (4)0.0253 (10)
O50.1623 (7)0.49611 (17)0.3609 (4)0.0232 (9)
O60.4144 (7)0.47736 (18)0.1955 (4)0.0276 (10)
O1W0.2171 (8)0.4077 (2)0.2520 (4)0.0304 (11)
O2W0.2930 (8)0.40626 (18)0.5159 (4)0.0275 (10)
H1WB0.194 (9)0.415 (3)0.177 (2)0.03 (2)*
H1WA0.091 (6)0.402 (3)0.274 (5)0.04 (2)*
H2WA0.286 (18)0.377 (2)0.553 (9)0.12 (5)*
H2WB0.208 (11)0.429 (2)0.538 (7)0.05 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Gd10.01606 (16)0.01705 (16)0.01366 (17)0.00125 (11)0.00192 (11)0.00002 (11)
C10.063 (5)0.041 (4)0.053 (6)0.005 (4)0.009 (5)0.014 (5)
C20.052 (5)0.037 (4)0.049 (5)0.007 (4)0.014 (4)0.012 (4)
C30.040 (5)0.028 (4)0.039 (5)0.000 (3)0.017 (4)0.008 (4)
C40.047 (5)0.040 (4)0.047 (5)0.001 (4)0.018 (4)0.009 (4)
C50.051 (5)0.045 (5)0.049 (6)0.003 (4)0.016 (5)0.012 (4)
N10.060 (6)0.038 (5)0.042 (7)0.012 (5)0.008 (5)0.014 (5)
C1'0.055 (6)0.040 (5)0.057 (6)0.005 (5)0.009 (5)0.013 (5)
C2'0.050 (5)0.035 (4)0.049 (5)0.006 (4)0.013 (4)0.008 (4)
C3'0.040 (5)0.031 (4)0.038 (5)0.000 (4)0.015 (4)0.005 (4)
C4'0.050 (5)0.041 (4)0.046 (5)0.001 (4)0.019 (4)0.006 (4)
C5'0.054 (6)0.043 (5)0.047 (6)0.001 (5)0.021 (5)0.005 (5)
N1'0.051 (7)0.037 (6)0.045 (7)0.008 (5)0.005 (6)0.013 (6)
C60.023 (3)0.024 (3)0.030 (4)0.000 (3)0.006 (3)0.006 (3)
N20.036 (3)0.051 (4)0.015 (3)0.011 (3)0.005 (2)0.012 (3)
C110.025 (3)0.041 (4)0.014 (3)0.006 (3)0.003 (3)0.006 (3)
C100.015 (3)0.023 (3)0.013 (3)0.001 (2)0.000 (2)0.003 (2)
C90.023 (3)0.023 (3)0.012 (3)0.003 (2)0.002 (2)0.000 (2)
C80.023 (3)0.035 (4)0.025 (4)0.009 (3)0.001 (3)0.009 (3)
C120.010 (3)0.019 (3)0.021 (3)0.003 (2)0.001 (2)0.006 (2)
C130.017 (3)0.023 (3)0.018 (3)0.001 (2)0.006 (2)0.004 (2)
C70.044 (5)0.055 (5)0.024 (4)0.019 (4)0.009 (3)0.010 (3)
O10.033 (3)0.024 (2)0.046 (3)0.0072 (19)0.022 (2)0.009 (2)
O20.045 (3)0.022 (2)0.042 (3)0.007 (2)0.023 (2)0.006 (2)
O30.021 (2)0.022 (2)0.022 (2)0.0007 (17)0.0033 (18)0.0030 (17)
O40.027 (2)0.027 (2)0.018 (2)0.0077 (19)0.0053 (19)0.0053 (18)
O50.022 (2)0.031 (2)0.015 (2)0.0056 (18)0.0001 (18)0.0044 (18)
O60.025 (2)0.038 (3)0.017 (2)0.015 (2)0.0033 (18)0.0042 (19)
O1W0.023 (3)0.053 (3)0.012 (2)0.014 (2)0.0027 (19)0.003 (2)
O2W0.032 (3)0.023 (2)0.031 (3)0.003 (2)0.016 (2)0.002 (2)
Geometric parameters (Å, º) top
Gd1—O2W2.349 (4)C4'—H4'A0.9300
Gd1—O1W2.352 (4)C5'—N1'1.3900
Gd1—O32.375 (4)C5'—H5'A0.9300
Gd1—O5i2.409 (4)C6—O21.243 (7)
Gd1—O4ii2.449 (4)C6—O11.266 (8)
Gd1—O12.452 (4)N2—C111.336 (8)
Gd1—O22.476 (5)N2—C71.340 (9)
Gd1—O6i2.498 (4)C11—C101.375 (8)
Gd1—O3ii2.643 (4)C11—H11A0.9300
Gd1—C13i2.803 (6)C10—C91.389 (8)
Gd1—C62.819 (6)C10—C131.492 (8)
Gd1—C12ii2.907 (6)C9—C81.392 (9)
C1—C21.3900C9—C121.493 (8)
C1—N11.3900C8—C71.369 (9)
C1—H1A0.9300C8—H8A0.9300
C2—C31.3900C12—O41.248 (7)
C2—H2A0.9300C12—O31.259 (7)
C3—C41.3900C12—Gd1ii2.907 (6)
C3—C61.504 (10)C13—O61.254 (7)
C4—C51.3900C13—O51.271 (7)
C4—H4A0.9300C13—Gd1iii2.803 (6)
C5—N11.3900C7—H7A0.9300
C5—H5A0.9300O3—Gd1ii2.643 (4)
C1'—C2'1.3900O4—Gd1ii2.449 (4)
C1'—N1'1.3900O5—Gd1iii2.409 (4)
C1'—H1'A0.9300O6—Gd1iii2.498 (4)
C2'—C3'1.3900O1W—H1WB0.847 (19)
C2'—H2'A0.9300O1W—H1WA0.849 (19)
C3'—C4'1.3900O2W—H2WA0.84 (2)
C3'—C61.519 (12)O2W—H2WB0.84 (2)
C4'—C5'1.3900
O2W—Gd1—O1W76.47 (17)C5—C4—C3120.0
O2W—Gd1—O379.57 (15)C5—C4—H4A120.0
O1W—Gd1—O384.16 (16)C3—C4—H4A120.0
O2W—Gd1—O5i146.18 (15)C4—C5—N1120.0
O1W—Gd1—O5i128.33 (15)C4—C5—H5A120.0
O3—Gd1—O5i80.79 (15)N1—C5—H5A120.0
O2W—Gd1—O4ii81.86 (16)C5—N1—C1120.0
O1W—Gd1—O4ii147.68 (16)C2'—C1'—N1'120.0
O3—Gd1—O4ii115.28 (14)C2'—C1'—H1'A120.0
O5i—Gd1—O4ii82.01 (15)N1'—C1'—H1'A120.0
O2W—Gd1—O1126.55 (15)C1'—C2'—C3'120.0
O1W—Gd1—O192.72 (17)C1'—C2'—H2'A120.0
O3—Gd1—O1152.25 (15)C3'—C2'—H2'A120.0
O5i—Gd1—O179.66 (15)C2'—C3'—C4'120.0
O4ii—Gd1—O181.18 (16)C2'—C3'—C6117.3 (10)
O2W—Gd1—O274.19 (15)C4'—C3'—C6121.5 (10)
O1W—Gd1—O276.15 (17)C3'—C4'—C5'120.0
O3—Gd1—O2150.15 (15)C3'—C4'—H4'A120.0
O5i—Gd1—O2129.05 (15)C5'—C4'—H4'A120.0
O4ii—Gd1—O275.04 (15)N1'—C5'—C4'120.0
O1—Gd1—O252.51 (15)N1'—C5'—H5'A120.0
O2W—Gd1—O6i145.82 (16)C4'—C5'—H5'A120.0
O1W—Gd1—O6i75.26 (15)C5'—N1'—C1'120.0
O3—Gd1—O6i78.82 (15)O2—C6—O1120.7 (6)
O5i—Gd1—O6i53.43 (13)O2—C6—C3120.2 (7)
O4ii—Gd1—O6i131.57 (15)O1—C6—C3118.2 (7)
O1—Gd1—O6i73.74 (16)O2—C6—C3'118.3 (8)
O2—Gd1—O6i116.48 (15)O1—C6—C3'120.5 (8)
O2W—Gd1—O3ii72.52 (15)C3—C6—C3'16.5 (9)
O1W—Gd1—O3ii139.04 (15)O2—C6—Gd161.3 (3)
O3—Gd1—O3ii64.59 (15)O1—C6—Gd160.3 (3)
O5i—Gd1—O3ii74.25 (13)C3—C6—Gd1161.0 (7)
O4ii—Gd1—O3ii50.70 (13)C3'—C6—Gd1177.4 (8)
O1—Gd1—O3ii127.30 (15)C11—N2—C7116.9 (6)
O2—Gd1—O3ii118.83 (14)N2—C11—C10123.5 (6)
O6i—Gd1—O3ii120.01 (13)N2—C11—H11A118.2
O2W—Gd1—C13i159.07 (17)C10—C11—H11A118.2
O1W—Gd1—C13i101.77 (17)C11—C10—C9118.9 (6)
O3—Gd1—C13i79.50 (16)C11—C10—C13120.0 (5)
O5i—Gd1—C13i26.88 (16)C9—C10—C13121.1 (5)
O4ii—Gd1—C13i106.88 (17)C10—C9—C8118.0 (6)
O1—Gd1—C13i74.16 (16)C10—C9—C12124.3 (5)
O2—Gd1—C13i126.09 (16)C8—C9—C12117.6 (5)
O6i—Gd1—C13i26.58 (15)C7—C8—C9118.7 (6)
O3ii—Gd1—C13i97.95 (15)C7—C8—H8A120.7
O2W—Gd1—C6100.30 (18)C9—C8—H8A120.7
O1W—Gd1—C681.25 (18)O4—C12—O3121.4 (5)
O3—Gd1—C6164.99 (16)O4—C12—C9117.7 (5)
O5i—Gd1—C6105.65 (17)O3—C12—C9120.6 (5)
O4ii—Gd1—C679.36 (17)O4—C12—Gd1ii56.4 (3)
O1—Gd1—C626.63 (16)O3—C12—Gd1ii65.4 (3)
O2—Gd1—C626.12 (16)C9—C12—Gd1ii167.0 (4)
O6i—Gd1—C694.00 (17)O6—C13—O5121.9 (5)
O3ii—Gd1—C6129.93 (16)O6—C13—C10120.4 (5)
C13i—Gd1—C6100.02 (18)O5—C13—C10117.7 (5)
O2W—Gd1—C12ii74.28 (16)O6—C13—Gd1iii63.0 (3)
O1W—Gd1—C12ii150.75 (16)O5—C13—Gd1iii59.0 (3)
O3—Gd1—C12ii90.21 (15)C10—C13—Gd1iii174.9 (4)
O5i—Gd1—C12ii78.54 (15)N2—C7—C8123.9 (6)
O4ii—Gd1—C12ii25.14 (15)N2—C7—H7A118.1
O1—Gd1—C12ii104.92 (17)C8—C7—H7A118.1
O2—Gd1—C12ii96.08 (16)C6—O1—Gd193.1 (4)
O6i—Gd1—C12ii131.74 (14)C6—O2—Gd192.6 (4)
O3ii—Gd1—C12ii25.66 (14)C12—O3—Gd1155.4 (4)
C13i—Gd1—C12ii105.38 (16)C12—O3—Gd1ii89.0 (3)
C6—Gd1—C12ii104.27 (17)Gd1—O3—Gd1ii115.41 (15)
C2—C1—N1120.0C12—O4—Gd1ii98.4 (3)
C2—C1—H1A120.0C13—O5—Gd1iii94.1 (3)
N1—C1—H1A120.0C13—O6—Gd1iii90.4 (3)
C1—C2—C3120.0Gd1—O1W—H1WB124 (4)
C1—C2—H2A120.0Gd1—O1W—H1WA122 (4)
C3—C2—H2A120.0H1WB—O1W—H1WA110 (3)
C2—C3—C4120.0Gd1—O2W—H2WA130 (6)
C2—C3—C6119.4 (8)Gd1—O2W—H2WB118 (5)
C4—C3—C6120.6 (8)H2WA—O2W—H2WB111 (3)
N1—C1—C2—C30.0C13—C10—C9—C8177.6 (6)
C1—C2—C3—C40.0C11—C10—C9—C12173.9 (6)
C1—C2—C3—C6179.3 (10)C13—C10—C9—C125.8 (9)
C2—C3—C4—C50.0C10—C9—C8—C70.7 (10)
C6—C3—C4—C5179.3 (10)C12—C9—C8—C7176.1 (6)
C3—C4—C5—N10.0C10—C9—C12—O492.6 (7)
C4—C5—N1—C10.0C8—C9—C12—O483.9 (7)
C2—C1—N1—C50.0C10—C9—C12—O393.4 (7)
N1'—C1'—C2'—C3'0.0C8—C9—C12—O390.1 (7)
C1'—C2'—C3'—C4'0.0C10—C9—C12—Gd1ii152.4 (15)
C1'—C2'—C3'—C6167.9 (12)C8—C9—C12—Gd1ii24 (2)
C2'—C3'—C4'—C5'0.0C11—C10—C13—O66.9 (9)
C6—C3'—C4'—C5'167.4 (12)C9—C10—C13—O6173.4 (6)
C3'—C4'—C5'—N1'0.0C11—C10—C13—O5173.7 (6)
C4'—C5'—N1'—C1'0.0C9—C10—C13—O56.0 (8)
C2'—C1'—N1'—C5'0.0C11—C10—C13—Gd1iii138 (5)
C2—C3—C6—O28.1 (11)C9—C10—C13—Gd1iii42 (5)
C4—C3—C6—O2171.2 (6)C11—N2—C7—C81.9 (12)
C2—C3—C6—O1161.2 (6)C9—C8—C7—N21.7 (12)
C4—C3—C6—O119.5 (11)O2—C6—O1—Gd111.0 (7)
C2—C3—C6—C3'96 (3)C3—C6—O1—Gd1158.3 (8)
C4—C3—C6—C3'83 (3)C3'—C6—O1—Gd1177.1 (9)
C2—C3—C6—Gd181 (2)O2W—Gd1—O1—C610.9 (5)
C4—C3—C6—Gd199.7 (18)O1W—Gd1—O1—C664.3 (4)
C2'—C3'—C6—O219.1 (12)O3—Gd1—O1—C6146.9 (4)
C4'—C3'—C6—O2173.2 (7)O5i—Gd1—O1—C6167.2 (4)
C2'—C3'—C6—O1168.8 (7)O4ii—Gd1—O1—C683.8 (4)
C4'—C3'—C6—O11.1 (13)O2—Gd1—O1—C66.0 (4)
C2'—C3'—C6—C382 (3)O6i—Gd1—O1—C6138.0 (4)
C4'—C3'—C6—C386 (3)O3ii—Gd1—O1—C6106.3 (4)
C2'—C3'—C6—Gd162 (16)C13i—Gd1—O1—C6165.7 (4)
C4'—C3'—C6—Gd1105 (16)C12ii—Gd1—O1—C692.2 (4)
O2W—Gd1—C6—O21.9 (4)O1—C6—O2—Gd110.9 (7)
O1W—Gd1—C6—O276.3 (4)C3—C6—O2—Gd1158.2 (8)
O3—Gd1—C6—O290.1 (8)C3'—C6—O2—Gd1177.0 (9)
O5i—Gd1—C6—O2156.2 (4)O2W—Gd1—O2—C6178.0 (4)
O4ii—Gd1—C6—O277.7 (4)O1W—Gd1—O2—C698.4 (4)
O1—Gd1—C6—O2169.2 (7)O3—Gd1—O2—C6148.6 (4)
O6i—Gd1—C6—O2150.7 (4)O5i—Gd1—O2—C630.1 (5)
O3ii—Gd1—C6—O273.8 (4)O4ii—Gd1—O2—C696.4 (4)
C13i—Gd1—C6—O2176.9 (4)O1—Gd1—O2—C66.1 (4)
C12ii—Gd1—C6—O274.3 (4)O6i—Gd1—O2—C633.0 (4)
O2W—Gd1—C6—O1171.1 (4)O3ii—Gd1—O2—C6122.8 (4)
O1W—Gd1—C6—O1114.4 (4)C13i—Gd1—O2—C63.8 (5)
O3—Gd1—C6—O1100.7 (7)C12ii—Gd1—O2—C6110.2 (4)
O5i—Gd1—C6—O113.0 (4)O4—C12—O3—Gd1179.2 (6)
O4ii—Gd1—C6—O191.5 (4)C9—C12—O3—Gd15.5 (12)
O2—Gd1—C6—O1169.2 (7)Gd1ii—C12—O3—Gd1172.5 (9)
O6i—Gd1—C6—O140.0 (4)O4—C12—O3—Gd1ii6.8 (6)
O3ii—Gd1—C6—O195.4 (4)C9—C12—O3—Gd1ii167.0 (5)
C13i—Gd1—C6—O113.9 (4)O2W—Gd1—O3—C12112.9 (9)
C12ii—Gd1—C6—O194.9 (4)O1W—Gd1—O3—C1235.6 (9)
O2W—Gd1—C6—C398.0 (18)O5i—Gd1—O3—C1294.8 (9)
O1W—Gd1—C6—C323.6 (18)O4ii—Gd1—O3—C12171.4 (9)
O3—Gd1—C6—C310 (2)O1—Gd1—O3—C1249.1 (10)
O5i—Gd1—C6—C3103.9 (18)O2—Gd1—O3—C1284.2 (10)
O4ii—Gd1—C6—C3177.6 (19)O6i—Gd1—O3—C1240.5 (9)
O1—Gd1—C6—C390.9 (19)O3ii—Gd1—O3—C12171.6 (10)
O2—Gd1—C6—C399.9 (19)C13i—Gd1—O3—C1267.5 (9)
O6i—Gd1—C6—C350.8 (18)C6—Gd1—O3—C1222.0 (13)
O3ii—Gd1—C6—C3173.8 (18)C12ii—Gd1—O3—C12173.1 (8)
C13i—Gd1—C6—C376.9 (18)O2W—Gd1—O3—Gd1ii75.47 (19)
C12ii—Gd1—C6—C3174.2 (18)O1W—Gd1—O3—Gd1ii152.75 (19)
O2W—Gd1—C6—C3'81 (16)O5i—Gd1—O3—Gd1ii76.85 (17)
O1W—Gd1—C6—C3'7 (16)O4ii—Gd1—O3—Gd1ii0.3 (2)
O3—Gd1—C6—C3'7 (16)O1—Gd1—O3—Gd1ii122.5 (3)
O5i—Gd1—C6—C3'121 (16)O2—Gd1—O3—Gd1ii104.2 (3)
O4ii—Gd1—C6—C3'161 (16)O6i—Gd1—O3—Gd1ii131.18 (19)
O1—Gd1—C6—C3'108 (16)O3ii—Gd1—O3—Gd1ii0.0
O2—Gd1—C6—C3'83 (16)C13i—Gd1—O3—Gd1ii104.1 (2)
O6i—Gd1—C6—C3'68 (16)C6—Gd1—O3—Gd1ii166.4 (6)
O3ii—Gd1—C6—C3'157 (16)C12ii—Gd1—O3—Gd1ii1.50 (18)
C13i—Gd1—C6—C3'94 (16)O3—C12—O4—Gd1ii7.4 (6)
C12ii—Gd1—C6—C3'157 (16)C9—C12—O4—Gd1ii166.6 (4)
C7—N2—C11—C100.2 (11)O6—C13—O5—Gd1iii3.9 (6)
N2—C11—C10—C92.5 (10)C10—C13—O5—Gd1iii175.5 (5)
N2—C11—C10—C13177.8 (6)O5—C13—O6—Gd1iii3.7 (6)
C11—C10—C9—C82.7 (9)C10—C13—O6—Gd1iii175.7 (5)
Symmetry codes: (i) x+1, y, z; (ii) x+1, y+1, z+1; (iii) x1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WB···N2iv0.85 (2)1.86 (3)2.688 (7)166 (5)
O1W—H1WA···O1iii0.85 (2)1.94 (3)2.773 (6)167 (7)
O2W—H2WA···N1v0.84 (2)1.88 (4)2.72 (3)173 (12)
O2W—H2WA···N1v0.84 (2)1.97 (5)2.79 (3)166 (12)
O2W—H2WB···O4vi0.84 (2)2.39 (7)2.939 (6)123 (6)
O2W—H2WB···O5vi0.84 (2)2.22 (4)2.983 (6)150 (8)
Symmetry codes: (iii) x1, y, z; (iv) x, y+1, z; (v) x1/2, y+1/2, z+1/2; (vi) x, y+1, z+1.
 

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