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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
CCDC reference: 621417
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (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
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(µ
3-pyridine-
3,4-dicarboxylato-
κ2O,
O')]
top
Crystal data top
[Gd(C6H4NO2)(C7H3NO4)(H2O)2] | F(000) = 924 |
Mr = 480.49 | Dx = 1.943 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 5196 reflections |
a = 5.9541 (19) Å | θ = 2.6–26.0° |
b = 25.047 (8) Å | µ = 4.08 mm−1 |
c = 11.215 (4) Å | T = 293 K |
β = 100.775 (7)° | Block, colourless |
V = 1643.0 (9) Å3 | 0.37 × 0.23 × 0.12 mm |
Z = 4 | |
Data collection top
Bruker APEX area-detector diffractometer | 3112 independent reflections |
Radiation source: fine-focus sealed tube | 2803 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
φ and ω scans | θmax = 26.0°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −6→7 |
Tmin = 0.314, Tmax = 0.634 | k = −30→10 |
6192 measured reflections | l = −13→13 |
Refinement top
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)] = 0.040 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.090 | H 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 parameters | Δρmax = 1.15 e Å−3 |
246 restraints | Δρmin = −1.10 e Å−3 |
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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
Gd1 | 0.54666 (5) | 0.433325 (11) | 0.39043 (2) | 0.01570 (11) | |
C1 | 0.584 (2) | 0.1956 (4) | 0.1858 (13) | 0.053 (3) | 0.553 (18) |
H1A | 0.4805 | 0.1677 | 0.1869 | 0.063* | 0.553 (18) |
C2 | 0.565 (2) | 0.2419 (5) | 0.2515 (12) | 0.045 (3) | 0.553 (18) |
H2A | 0.4493 | 0.2451 | 0.2966 | 0.055* | 0.553 (18) |
C3 | 0.719 (2) | 0.2835 (4) | 0.2498 (12) | 0.035 (2) | 0.553 (18) |
C4 | 0.891 (2) | 0.2787 (4) | 0.1824 (13) | 0.044 (3) | 0.553 (18) |
H4A | 0.9944 | 0.3066 | 0.1813 | 0.052* | 0.553 (18) |
C5 | 0.910 (2) | 0.2324 (5) | 0.1167 (12) | 0.047 (3) | 0.553 (18) |
H5A | 1.0256 | 0.2292 | 0.0716 | 0.057* | 0.553 (18) |
N1 | 0.756 (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'A | 0.5681 | 0.1583 | 0.2481 | 0.061* | 0.447 (18) |
C2' | 0.630 (3) | 0.2356 (6) | 0.2949 (15) | 0.044 (3) | 0.447 (18) |
H2'A | 0.5171 | 0.2389 | 0.3414 | 0.053* | 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'A | 1.0315 | 0.3030 | 0.2029 | 0.053* | 0.447 (18) |
C5' | 0.969 (2) | 0.2257 (6) | 0.1561 (15) | 0.046 (3) | 0.447 (18) |
H5'A | 1.0825 | 0.2224 | 0.1096 | 0.056* | 0.447 (18) |
N1' | 0.830 (3) | 0.1823 (5) | 0.1696 (16) | 0.045 (4) | 0.447 (18) |
C6 | 0.6978 (11) | 0.3331 (2) | 0.3224 (6) | 0.0258 (14) | |
N2 | −0.0685 (10) | 0.5721 (2) | −0.0150 (5) | 0.0355 (14) | |
C11 | −0.1830 (11) | 0.5441 (3) | 0.0556 (6) | 0.0275 (14) | |
H11A | −0.3265 | 0.5308 | 0.0213 | 0.033* | |
C10 | −0.1001 (10) | 0.5338 (2) | 0.1762 (5) | 0.0176 (12) | |
C9 | 0.1099 (10) | 0.5551 (2) | 0.2299 (5) | 0.0191 (12) | |
C8 | 0.2311 (11) | 0.5842 (3) | 0.1572 (6) | 0.0281 (15) | |
H8A | 0.3731 | 0.5988 | 0.1895 | 0.034* | |
C12 | 0.2089 (9) | 0.5515 (2) | 0.3622 (5) | 0.0171 (12) | |
C13 | −0.2357 (10) | 0.5004 (2) | 0.2474 (5) | 0.0190 (12) | |
C7 | 0.1373 (13) | 0.5908 (3) | 0.0370 (6) | 0.0406 (19) | |
H7A | 0.2214 | 0.6095 | −0.0114 | 0.049* | |
O1 | 0.7944 (8) | 0.37527 (17) | 0.2955 (4) | 0.0326 (11) | |
O2 | 0.5615 (8) | 0.33454 (18) | 0.3938 (4) | 0.0345 (11) | |
O3 | 0.3430 (7) | 0.51409 (16) | 0.4026 (4) | 0.0224 (9) | |
O4 | 0.1699 (7) | 0.58901 (17) | 0.4287 (4) | 0.0253 (10) | |
O5 | −0.1623 (7) | 0.49611 (17) | 0.3609 (4) | 0.0232 (9) | |
O6 | −0.4144 (7) | 0.47736 (18) | 0.1955 (4) | 0.0276 (10) | |
O1W | 0.2171 (8) | 0.4077 (2) | 0.2520 (4) | 0.0304 (11) | |
O2W | 0.2930 (8) | 0.40626 (18) | 0.5159 (4) | 0.0275 (10) | |
H1WB | 0.194 (9) | 0.415 (3) | 0.177 (2) | 0.03 (2)* | |
H1WA | 0.091 (6) | 0.402 (3) | 0.274 (5) | 0.04 (2)* | |
H2WA | 0.286 (18) | 0.377 (2) | 0.553 (9) | 0.12 (5)* | |
H2WB | 0.208 (11) | 0.429 (2) | 0.538 (7) | 0.05 (3)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Gd1 | 0.01606 (16) | 0.01705 (16) | 0.01366 (17) | −0.00125 (11) | 0.00192 (11) | −0.00002 (11) |
C1 | 0.063 (5) | 0.041 (4) | 0.053 (6) | −0.005 (4) | 0.009 (5) | −0.014 (5) |
C2 | 0.052 (5) | 0.037 (4) | 0.049 (5) | −0.007 (4) | 0.014 (4) | −0.012 (4) |
C3 | 0.040 (5) | 0.028 (4) | 0.039 (5) | 0.000 (3) | 0.017 (4) | −0.008 (4) |
C4 | 0.047 (5) | 0.040 (4) | 0.047 (5) | −0.001 (4) | 0.018 (4) | −0.009 (4) |
C5 | 0.051 (5) | 0.045 (5) | 0.049 (6) | 0.003 (4) | 0.016 (5) | −0.012 (4) |
N1 | 0.060 (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) |
C6 | 0.023 (3) | 0.024 (3) | 0.030 (4) | 0.000 (3) | 0.006 (3) | −0.006 (3) |
N2 | 0.036 (3) | 0.051 (4) | 0.015 (3) | −0.011 (3) | −0.005 (2) | 0.012 (3) |
C11 | 0.025 (3) | 0.041 (4) | 0.014 (3) | −0.006 (3) | −0.003 (3) | 0.006 (3) |
C10 | 0.015 (3) | 0.023 (3) | 0.013 (3) | −0.001 (2) | 0.000 (2) | 0.003 (2) |
C9 | 0.023 (3) | 0.023 (3) | 0.012 (3) | 0.003 (2) | 0.002 (2) | 0.000 (2) |
C8 | 0.023 (3) | 0.035 (4) | 0.025 (4) | −0.009 (3) | 0.001 (3) | 0.009 (3) |
C12 | 0.010 (3) | 0.019 (3) | 0.021 (3) | −0.003 (2) | −0.001 (2) | 0.006 (2) |
C13 | 0.017 (3) | 0.023 (3) | 0.018 (3) | −0.001 (2) | 0.006 (2) | 0.004 (2) |
C7 | 0.044 (5) | 0.055 (5) | 0.024 (4) | −0.019 (4) | 0.009 (3) | 0.010 (3) |
O1 | 0.033 (3) | 0.024 (2) | 0.046 (3) | −0.0072 (19) | 0.022 (2) | −0.009 (2) |
O2 | 0.045 (3) | 0.022 (2) | 0.042 (3) | −0.007 (2) | 0.023 (2) | −0.006 (2) |
O3 | 0.021 (2) | 0.022 (2) | 0.022 (2) | 0.0007 (17) | −0.0033 (18) | 0.0030 (17) |
O4 | 0.027 (2) | 0.027 (2) | 0.018 (2) | 0.0077 (19) | −0.0053 (19) | −0.0053 (18) |
O5 | 0.022 (2) | 0.031 (2) | 0.015 (2) | −0.0056 (18) | −0.0001 (18) | 0.0044 (18) |
O6 | 0.025 (2) | 0.038 (3) | 0.017 (2) | −0.015 (2) | −0.0033 (18) | 0.0042 (19) |
O1W | 0.023 (3) | 0.053 (3) | 0.012 (2) | −0.014 (2) | −0.0027 (19) | 0.003 (2) |
O2W | 0.032 (3) | 0.023 (2) | 0.031 (3) | 0.003 (2) | 0.016 (2) | 0.002 (2) |
Geometric parameters (Å, º) top
Gd1—O2W | 2.349 (4) | C4'—H4'A | 0.9300 |
Gd1—O1W | 2.352 (4) | C5'—N1' | 1.3900 |
Gd1—O3 | 2.375 (4) | C5'—H5'A | 0.9300 |
Gd1—O5i | 2.409 (4) | C6—O2 | 1.243 (7) |
Gd1—O4ii | 2.449 (4) | C6—O1 | 1.266 (8) |
Gd1—O1 | 2.452 (4) | N2—C11 | 1.336 (8) |
Gd1—O2 | 2.476 (5) | N2—C7 | 1.340 (9) |
Gd1—O6i | 2.498 (4) | C11—C10 | 1.375 (8) |
Gd1—O3ii | 2.643 (4) | C11—H11A | 0.9300 |
Gd1—C13i | 2.803 (6) | C10—C9 | 1.389 (8) |
Gd1—C6 | 2.819 (6) | C10—C13 | 1.492 (8) |
Gd1—C12ii | 2.907 (6) | C9—C8 | 1.392 (9) |
C1—C2 | 1.3900 | C9—C12 | 1.493 (8) |
C1—N1 | 1.3900 | C8—C7 | 1.369 (9) |
C1—H1A | 0.9300 | C8—H8A | 0.9300 |
C2—C3 | 1.3900 | C12—O4 | 1.248 (7) |
C2—H2A | 0.9300 | C12—O3 | 1.259 (7) |
C3—C4 | 1.3900 | C12—Gd1ii | 2.907 (6) |
C3—C6 | 1.504 (10) | C13—O6 | 1.254 (7) |
C4—C5 | 1.3900 | C13—O5 | 1.271 (7) |
C4—H4A | 0.9300 | C13—Gd1iii | 2.803 (6) |
C5—N1 | 1.3900 | C7—H7A | 0.9300 |
C5—H5A | 0.9300 | O3—Gd1ii | 2.643 (4) |
C1'—C2' | 1.3900 | O4—Gd1ii | 2.449 (4) |
C1'—N1' | 1.3900 | O5—Gd1iii | 2.409 (4) |
C1'—H1'A | 0.9300 | O6—Gd1iii | 2.498 (4) |
C2'—C3' | 1.3900 | O1W—H1WB | 0.847 (19) |
C2'—H2'A | 0.9300 | O1W—H1WA | 0.849 (19) |
C3'—C4' | 1.3900 | O2W—H2WA | 0.84 (2) |
C3'—C6 | 1.519 (12) | O2W—H2WB | 0.84 (2) |
C4'—C5' | 1.3900 | | |
| | | |
O2W—Gd1—O1W | 76.47 (17) | C5—C4—C3 | 120.0 |
O2W—Gd1—O3 | 79.57 (15) | C5—C4—H4A | 120.0 |
O1W—Gd1—O3 | 84.16 (16) | C3—C4—H4A | 120.0 |
O2W—Gd1—O5i | 146.18 (15) | C4—C5—N1 | 120.0 |
O1W—Gd1—O5i | 128.33 (15) | C4—C5—H5A | 120.0 |
O3—Gd1—O5i | 80.79 (15) | N1—C5—H5A | 120.0 |
O2W—Gd1—O4ii | 81.86 (16) | C5—N1—C1 | 120.0 |
O1W—Gd1—O4ii | 147.68 (16) | C2'—C1'—N1' | 120.0 |
O3—Gd1—O4ii | 115.28 (14) | C2'—C1'—H1'A | 120.0 |
O5i—Gd1—O4ii | 82.01 (15) | N1'—C1'—H1'A | 120.0 |
O2W—Gd1—O1 | 126.55 (15) | C1'—C2'—C3' | 120.0 |
O1W—Gd1—O1 | 92.72 (17) | C1'—C2'—H2'A | 120.0 |
O3—Gd1—O1 | 152.25 (15) | C3'—C2'—H2'A | 120.0 |
O5i—Gd1—O1 | 79.66 (15) | C2'—C3'—C4' | 120.0 |
O4ii—Gd1—O1 | 81.18 (16) | C2'—C3'—C6 | 117.3 (10) |
O2W—Gd1—O2 | 74.19 (15) | C4'—C3'—C6 | 121.5 (10) |
O1W—Gd1—O2 | 76.15 (17) | C3'—C4'—C5' | 120.0 |
O3—Gd1—O2 | 150.15 (15) | C3'—C4'—H4'A | 120.0 |
O5i—Gd1—O2 | 129.05 (15) | C5'—C4'—H4'A | 120.0 |
O4ii—Gd1—O2 | 75.04 (15) | N1'—C5'—C4' | 120.0 |
O1—Gd1—O2 | 52.51 (15) | N1'—C5'—H5'A | 120.0 |
O2W—Gd1—O6i | 145.82 (16) | C4'—C5'—H5'A | 120.0 |
O1W—Gd1—O6i | 75.26 (15) | C5'—N1'—C1' | 120.0 |
O3—Gd1—O6i | 78.82 (15) | O2—C6—O1 | 120.7 (6) |
O5i—Gd1—O6i | 53.43 (13) | O2—C6—C3 | 120.2 (7) |
O4ii—Gd1—O6i | 131.57 (15) | O1—C6—C3 | 118.2 (7) |
O1—Gd1—O6i | 73.74 (16) | O2—C6—C3' | 118.3 (8) |
O2—Gd1—O6i | 116.48 (15) | O1—C6—C3' | 120.5 (8) |
O2W—Gd1—O3ii | 72.52 (15) | C3—C6—C3' | 16.5 (9) |
O1W—Gd1—O3ii | 139.04 (15) | O2—C6—Gd1 | 61.3 (3) |
O3—Gd1—O3ii | 64.59 (15) | O1—C6—Gd1 | 60.3 (3) |
O5i—Gd1—O3ii | 74.25 (13) | C3—C6—Gd1 | 161.0 (7) |
O4ii—Gd1—O3ii | 50.70 (13) | C3'—C6—Gd1 | 177.4 (8) |
O1—Gd1—O3ii | 127.30 (15) | C11—N2—C7 | 116.9 (6) |
O2—Gd1—O3ii | 118.83 (14) | N2—C11—C10 | 123.5 (6) |
O6i—Gd1—O3ii | 120.01 (13) | N2—C11—H11A | 118.2 |
O2W—Gd1—C13i | 159.07 (17) | C10—C11—H11A | 118.2 |
O1W—Gd1—C13i | 101.77 (17) | C11—C10—C9 | 118.9 (6) |
O3—Gd1—C13i | 79.50 (16) | C11—C10—C13 | 120.0 (5) |
O5i—Gd1—C13i | 26.88 (16) | C9—C10—C13 | 121.1 (5) |
O4ii—Gd1—C13i | 106.88 (17) | C10—C9—C8 | 118.0 (6) |
O1—Gd1—C13i | 74.16 (16) | C10—C9—C12 | 124.3 (5) |
O2—Gd1—C13i | 126.09 (16) | C8—C9—C12 | 117.6 (5) |
O6i—Gd1—C13i | 26.58 (15) | C7—C8—C9 | 118.7 (6) |
O3ii—Gd1—C13i | 97.95 (15) | C7—C8—H8A | 120.7 |
O2W—Gd1—C6 | 100.30 (18) | C9—C8—H8A | 120.7 |
O1W—Gd1—C6 | 81.25 (18) | O4—C12—O3 | 121.4 (5) |
O3—Gd1—C6 | 164.99 (16) | O4—C12—C9 | 117.7 (5) |
O5i—Gd1—C6 | 105.65 (17) | O3—C12—C9 | 120.6 (5) |
O4ii—Gd1—C6 | 79.36 (17) | O4—C12—Gd1ii | 56.4 (3) |
O1—Gd1—C6 | 26.63 (16) | O3—C12—Gd1ii | 65.4 (3) |
O2—Gd1—C6 | 26.12 (16) | C9—C12—Gd1ii | 167.0 (4) |
O6i—Gd1—C6 | 94.00 (17) | O6—C13—O5 | 121.9 (5) |
O3ii—Gd1—C6 | 129.93 (16) | O6—C13—C10 | 120.4 (5) |
C13i—Gd1—C6 | 100.02 (18) | O5—C13—C10 | 117.7 (5) |
O2W—Gd1—C12ii | 74.28 (16) | O6—C13—Gd1iii | 63.0 (3) |
O1W—Gd1—C12ii | 150.75 (16) | O5—C13—Gd1iii | 59.0 (3) |
O3—Gd1—C12ii | 90.21 (15) | C10—C13—Gd1iii | 174.9 (4) |
O5i—Gd1—C12ii | 78.54 (15) | N2—C7—C8 | 123.9 (6) |
O4ii—Gd1—C12ii | 25.14 (15) | N2—C7—H7A | 118.1 |
O1—Gd1—C12ii | 104.92 (17) | C8—C7—H7A | 118.1 |
O2—Gd1—C12ii | 96.08 (16) | C6—O1—Gd1 | 93.1 (4) |
O6i—Gd1—C12ii | 131.74 (14) | C6—O2—Gd1 | 92.6 (4) |
O3ii—Gd1—C12ii | 25.66 (14) | C12—O3—Gd1 | 155.4 (4) |
C13i—Gd1—C12ii | 105.38 (16) | C12—O3—Gd1ii | 89.0 (3) |
C6—Gd1—C12ii | 104.27 (17) | Gd1—O3—Gd1ii | 115.41 (15) |
C2—C1—N1 | 120.0 | C12—O4—Gd1ii | 98.4 (3) |
C2—C1—H1A | 120.0 | C13—O5—Gd1iii | 94.1 (3) |
N1—C1—H1A | 120.0 | C13—O6—Gd1iii | 90.4 (3) |
C1—C2—C3 | 120.0 | Gd1—O1W—H1WB | 124 (4) |
C1—C2—H2A | 120.0 | Gd1—O1W—H1WA | 122 (4) |
C3—C2—H2A | 120.0 | H1WB—O1W—H1WA | 110 (3) |
C2—C3—C4 | 120.0 | Gd1—O2W—H2WA | 130 (6) |
C2—C3—C6 | 119.4 (8) | Gd1—O2W—H2WB | 118 (5) |
C4—C3—C6 | 120.6 (8) | H2WA—O2W—H2WB | 111 (3) |
| | | |
N1—C1—C2—C3 | 0.0 | C13—C10—C9—C8 | 177.6 (6) |
C1—C2—C3—C4 | 0.0 | C11—C10—C9—C12 | 173.9 (6) |
C1—C2—C3—C6 | −179.3 (10) | C13—C10—C9—C12 | −5.8 (9) |
C2—C3—C4—C5 | 0.0 | C10—C9—C8—C7 | 0.7 (10) |
C6—C3—C4—C5 | 179.3 (10) | C12—C9—C8—C7 | −176.1 (6) |
C3—C4—C5—N1 | 0.0 | C10—C9—C12—O4 | −92.6 (7) |
C4—C5—N1—C1 | 0.0 | C8—C9—C12—O4 | 83.9 (7) |
C2—C1—N1—C5 | 0.0 | C10—C9—C12—O3 | 93.4 (7) |
N1'—C1'—C2'—C3' | 0.0 | C8—C9—C12—O3 | −90.1 (7) |
C1'—C2'—C3'—C4' | 0.0 | C10—C9—C12—Gd1ii | −152.4 (15) |
C1'—C2'—C3'—C6 | 167.9 (12) | C8—C9—C12—Gd1ii | 24 (2) |
C2'—C3'—C4'—C5' | 0.0 | C11—C10—C13—O6 | 6.9 (9) |
C6—C3'—C4'—C5' | −167.4 (12) | C9—C10—C13—O6 | −173.4 (6) |
C3'—C4'—C5'—N1' | 0.0 | C11—C10—C13—O5 | −173.7 (6) |
C4'—C5'—N1'—C1' | 0.0 | C9—C10—C13—O5 | 6.0 (8) |
C2'—C1'—N1'—C5' | 0.0 | C11—C10—C13—Gd1iii | 138 (5) |
C2—C3—C6—O2 | 8.1 (11) | C9—C10—C13—Gd1iii | −42 (5) |
C4—C3—C6—O2 | −171.2 (6) | C11—N2—C7—C8 | −1.9 (12) |
C2—C3—C6—O1 | −161.2 (6) | C9—C8—C7—N2 | 1.7 (12) |
C4—C3—C6—O1 | 19.5 (11) | O2—C6—O1—Gd1 | −11.0 (7) |
C2—C3—C6—C3' | 96 (3) | C3—C6—O1—Gd1 | 158.3 (8) |
C4—C3—C6—C3' | −83 (3) | C3'—C6—O1—Gd1 | 177.1 (9) |
C2—C3—C6—Gd1 | −81 (2) | O2W—Gd1—O1—C6 | 10.9 (5) |
C4—C3—C6—Gd1 | 99.7 (18) | O1W—Gd1—O1—C6 | −64.3 (4) |
C2'—C3'—C6—O2 | 19.1 (12) | O3—Gd1—O1—C6 | −146.9 (4) |
C4'—C3'—C6—O2 | −173.2 (7) | O5i—Gd1—O1—C6 | 167.2 (4) |
C2'—C3'—C6—O1 | −168.8 (7) | O4ii—Gd1—O1—C6 | 83.8 (4) |
C4'—C3'—C6—O1 | −1.1 (13) | O2—Gd1—O1—C6 | 6.0 (4) |
C2'—C3'—C6—C3 | −82 (3) | O6i—Gd1—O1—C6 | −138.0 (4) |
C4'—C3'—C6—C3 | 86 (3) | O3ii—Gd1—O1—C6 | 106.3 (4) |
C2'—C3'—C6—Gd1 | −62 (16) | C13i—Gd1—O1—C6 | −165.7 (4) |
C4'—C3'—C6—Gd1 | 105 (16) | C12ii—Gd1—O1—C6 | 92.2 (4) |
O2W—Gd1—C6—O2 | −1.9 (4) | O1—C6—O2—Gd1 | 10.9 (7) |
O1W—Gd1—C6—O2 | −76.3 (4) | C3—C6—O2—Gd1 | −158.2 (8) |
O3—Gd1—C6—O2 | −90.1 (8) | C3'—C6—O2—Gd1 | −177.0 (9) |
O5i—Gd1—C6—O2 | 156.2 (4) | O2W—Gd1—O2—C6 | 178.0 (4) |
O4ii—Gd1—C6—O2 | 77.7 (4) | O1W—Gd1—O2—C6 | 98.4 (4) |
O1—Gd1—C6—O2 | 169.2 (7) | O3—Gd1—O2—C6 | 148.6 (4) |
O6i—Gd1—C6—O2 | −150.7 (4) | O5i—Gd1—O2—C6 | −30.1 (5) |
O3ii—Gd1—C6—O2 | 73.8 (4) | O4ii—Gd1—O2—C6 | −96.4 (4) |
C13i—Gd1—C6—O2 | −176.9 (4) | O1—Gd1—O2—C6 | −6.1 (4) |
C12ii—Gd1—C6—O2 | 74.3 (4) | O6i—Gd1—O2—C6 | 33.0 (4) |
O2W—Gd1—C6—O1 | −171.1 (4) | O3ii—Gd1—O2—C6 | −122.8 (4) |
O1W—Gd1—C6—O1 | 114.4 (4) | C13i—Gd1—O2—C6 | 3.8 (5) |
O3—Gd1—C6—O1 | 100.7 (7) | C12ii—Gd1—O2—C6 | −110.2 (4) |
O5i—Gd1—C6—O1 | −13.0 (4) | O4—C12—O3—Gd1 | −179.2 (6) |
O4ii—Gd1—C6—O1 | −91.5 (4) | C9—C12—O3—Gd1 | −5.5 (12) |
O2—Gd1—C6—O1 | −169.2 (7) | Gd1ii—C12—O3—Gd1 | −172.5 (9) |
O6i—Gd1—C6—O1 | 40.0 (4) | O4—C12—O3—Gd1ii | −6.8 (6) |
O3ii—Gd1—C6—O1 | −95.4 (4) | C9—C12—O3—Gd1ii | 167.0 (5) |
C13i—Gd1—C6—O1 | 13.9 (4) | O2W—Gd1—O3—C12 | −112.9 (9) |
C12ii—Gd1—C6—O1 | −94.9 (4) | O1W—Gd1—O3—C12 | −35.6 (9) |
O2W—Gd1—C6—C3 | 98.0 (18) | O5i—Gd1—O3—C12 | 94.8 (9) |
O1W—Gd1—C6—C3 | 23.6 (18) | O4ii—Gd1—O3—C12 | 171.4 (9) |
O3—Gd1—C6—C3 | 10 (2) | O1—Gd1—O3—C12 | 49.1 (10) |
O5i—Gd1—C6—C3 | −103.9 (18) | O2—Gd1—O3—C12 | −84.2 (10) |
O4ii—Gd1—C6—C3 | 177.6 (19) | O6i—Gd1—O3—C12 | 40.5 (9) |
O1—Gd1—C6—C3 | −90.9 (19) | O3ii—Gd1—O3—C12 | 171.6 (10) |
O2—Gd1—C6—C3 | 99.9 (19) | C13i—Gd1—O3—C12 | 67.5 (9) |
O6i—Gd1—C6—C3 | −50.8 (18) | C6—Gd1—O3—C12 | −22.0 (13) |
O3ii—Gd1—C6—C3 | 173.8 (18) | C12ii—Gd1—O3—C12 | 173.1 (8) |
C13i—Gd1—C6—C3 | −76.9 (18) | O2W—Gd1—O3—Gd1ii | 75.47 (19) |
C12ii—Gd1—C6—C3 | 174.2 (18) | O1W—Gd1—O3—Gd1ii | 152.75 (19) |
O2W—Gd1—C6—C3' | 81 (16) | O5i—Gd1—O3—Gd1ii | −76.85 (17) |
O1W—Gd1—C6—C3' | 7 (16) | O4ii—Gd1—O3—Gd1ii | −0.3 (2) |
O3—Gd1—C6—C3' | −7 (16) | O1—Gd1—O3—Gd1ii | −122.5 (3) |
O5i—Gd1—C6—C3' | −121 (16) | O2—Gd1—O3—Gd1ii | 104.2 (3) |
O4ii—Gd1—C6—C3' | 161 (16) | O6i—Gd1—O3—Gd1ii | −131.18 (19) |
O1—Gd1—C6—C3' | −108 (16) | O3ii—Gd1—O3—Gd1ii | 0.0 |
O2—Gd1—C6—C3' | 83 (16) | C13i—Gd1—O3—Gd1ii | −104.1 (2) |
O6i—Gd1—C6—C3' | −68 (16) | C6—Gd1—O3—Gd1ii | 166.4 (6) |
O3ii—Gd1—C6—C3' | 157 (16) | C12ii—Gd1—O3—Gd1ii | 1.50 (18) |
C13i—Gd1—C6—C3' | −94 (16) | O3—C12—O4—Gd1ii | 7.4 (6) |
C12ii—Gd1—C6—C3' | 157 (16) | C9—C12—O4—Gd1ii | −166.6 (4) |
C7—N2—C11—C10 | −0.2 (11) | O6—C13—O5—Gd1iii | 3.9 (6) |
N2—C11—C10—C9 | 2.5 (10) | C10—C13—O5—Gd1iii | −175.5 (5) |
N2—C11—C10—C13 | −177.8 (6) | O5—C13—O6—Gd1iii | −3.7 (6) |
C11—C10—C9—C8 | −2.7 (9) | C10—C13—O6—Gd1iii | 175.7 (5) |
Symmetry codes: (i) x+1, y, z; (ii) −x+1, −y+1, −z+1; (iii) x−1, y, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1WB···N2iv | 0.85 (2) | 1.86 (3) | 2.688 (7) | 166 (5) |
O1W—H1WA···O1iii | 0.85 (2) | 1.94 (3) | 2.773 (6) | 167 (7) |
O2W—H2WA···N1v | 0.84 (2) | 1.88 (4) | 2.72 (3) | 173 (12) |
O2W—H2WA···N1′v | 0.84 (2) | 1.97 (5) | 2.79 (3) | 166 (12) |
O2W—H2WB···O4vi | 0.84 (2) | 2.39 (7) | 2.939 (6) | 123 (6) |
O2W—H2WB···O5vi | 0.84 (2) | 2.22 (4) | 2.983 (6) | 150 (8) |
Symmetry codes: (iii) x−1, y, z; (iv) −x, −y+1, −z; (v) x−1/2, −y+1/2, z+1/2; (vi) −x, −y+1, −z+1. |
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