Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100006211/gs1089sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270100006211/gs1089Isup2.hkl |
The title compound was obtained from the dissolution in concentrated nitric acid at 423 K (was this under pressure? b.p. 356 K) of analytical grade Ce(NO3)3·6H2O and NaNO3 taken in the molar ratio 1:2. The solution was evaporated at 313 K until colourless rod-like crystals were formed. The crystals are hygroscopic. The single-crystal used for structure analysis was mounted in a capillary containing dry oil to prevent its decomposition.
Nitrate O atoms are denoted O11 to O103, and OW1 and OW2 correspond to water-O atoms. The magnitude of the minimal residual electron density corresponds to the deepest hole located 0.19 Å from atom Ce3.
Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: CAD-4 Software; data reduction: MolEN (Fair, 1990); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL97.
Na2Ce(NO3)5·H2O | F(000) = 1944 |
Mr = 512.15 | Dx = 2.641 Mg m−3 |
Monoclinic, P2/c | Mo Kα radiation, λ = 0.71073 Å |
a = 21.387 (5) Å | Cell parameters from 25 reflections |
b = 7.9328 (10) Å | θ = 8.0–13.7° |
c = 15.184 (3) Å | µ = 3.71 mm−1 |
β = 90.657 (10)° | T = 293 K |
V = 2575.9 (10) Å3 | Rod-like, colourless |
Z = 8 | 0.25 × 0.23 × 0.13 mm |
Enraf-Nonius CAD4 diffractometer | 4530 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.013 |
Graphite monochromator | θmax = 30.0°, θmin = 1.9° |
θ/2θ scans | h = 0→30 |
Absorption correction: ψ-scan (North et al., 1968) | k = 0→11 |
Tmin = 0.860, Tmax = 0.999 | l = −21→21 |
7649 measured reflections | 3 standard reflections every 60 min |
7469 independent reflections | intensity decay: −1.7% |
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)] = 0.026 | H-atom parameters not defined |
wR(F2) = 0.062 | Calculated w = 1/[σ2(Fo2) + (0.0237P)2 + 2.1991P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.001 |
7469 reflections | Δρmax = 0.87 e Å−3 |
434 parameters | Δρmin = −1.85 e Å−3 |
0 restraints |
Na2Ce(NO3)5·H2O | V = 2575.9 (10) Å3 |
Mr = 512.15 | Z = 8 |
Monoclinic, P2/c | Mo Kα radiation |
a = 21.387 (5) Å | µ = 3.71 mm−1 |
b = 7.9328 (10) Å | T = 293 K |
c = 15.184 (3) Å | 0.25 × 0.23 × 0.13 mm |
β = 90.657 (10)° |
Enraf-Nonius CAD4 diffractometer | 4530 reflections with I > 2σ(I) |
Absorption correction: ψ-scan (North et al., 1968) | Rint = 0.013 |
Tmin = 0.860, Tmax = 0.999 | 3 standard reflections every 60 min |
7649 measured reflections | intensity decay: −1.7% |
7469 independent reflections |
R[F2 > 2σ(F2)] = 0.026 | 0 restraints |
wR(F2) = 0.062 | H-atom parameters not defined |
S = 1.03 | Δρmax = 0.87 e Å−3 |
7469 reflections | Δρmin = −1.85 e Å−3 |
434 parameters |
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. Data were corrected for Lorentz-polarization effects. The dimensions of the crystal could only be estimated approximately because it was almost invisible in the oil. Consequently, an empirical absorption correction (ψ scans; North et al., 1968) was applied. The low value of Rint for averaging 7649 duplicate intensities supports the view that this procedure has been successful. The structure was solved in the space group P2/c and the Patterson method indicated the positions of three independent Ce atoms close to those reported for Ag2Ce(NO3)5·H2O. The atomic positions of the Ag compound were then used in the refinement. Anisotropic displacement parameters of all non-H atoms were refined. |
x | y | z | Uiso*/Ueq | ||
Ce1 | 0 | 0.17065 (4) | 1/4 | 0.01618 (6) | |
Ce2 | 0.249106 (10) | 0.16716 (3) | 0.255223 (12) | 0.01612 (5) | |
Ce3 | 1/2 | 0.14735 (4) | 1/4 | 0.01696 (7) | |
Na1 | 0.11990 (9) | 0.2362 (2) | −0.02622 (10) | 0.0360 (4) | |
Na2 | 0.37229 (8) | −0.1883 (2) | 0.03513 (10) | 0.0319 (4) | |
Na3 | 0.12714 (8) | −0.34097 (18) | 0.15745 (10) | 0.0270 (3) | |
Na4 | 0.39153 (11) | −0.3361 (2) | 0.37929 (12) | 0.0473 (5) | |
N1 | 0.07071 (14) | −0.0190 (4) | 0.10803 (19) | 0.0221 (6) | |
N2 | 0.37832 (14) | 0.3504 (4) | 0.28229 (19) | 0.0192 (6) | |
N3 | 0.12448 (14) | 0.0463 (4) | 0.33686 (18) | 0.0184 (6) | |
N4 | 0.24963 (15) | −0.1471 (4) | 0.14161 (18) | 0.0233 (7) | |
N5 | 0.42147 (14) | −0.1604 (4) | 0.20958 (19) | 0.0217 (6) | |
N6 | 0.50259 (15) | −0.2523 (4) | −0.0555 (2) | 0.0251 (7) | |
N7 | 0.18212 (14) | 0.4883 (4) | 0.31166 (19) | 0.0209 (6) | |
N8 | 0.32073 (14) | 0.0214 (4) | −0.10062 (19) | 0.0213 (6) | |
N9 | 0.00337 (14) | 0.4795 (4) | 0.36912 (19) | 0.0235 (6) | |
N10 | 0.24538 (15) | 0.2864 (4) | 0.06700 (19) | 0.0252 (7) | |
O11 | 0.05516 (12) | −0.0908 (3) | 0.17905 (16) | 0.0232 (6) | |
O12 | 0.05342 (13) | 0.1314 (3) | 0.09758 (17) | 0.0280 (6) | |
O13 | 0.10251 (14) | −0.0915 (4) | 0.05318 (17) | 0.0355 (7) | |
O21 | 0.37574 (12) | 0.1997 (3) | 0.25375 (16) | 0.0216 (5) | |
O23 | 0.43059 (12) | 0.4155 (3) | 0.29366 (17) | 0.0241 (6) | |
O22 | 0.32910 (12) | 0.4257 (3) | 0.29805 (17) | 0.0258 (6) | |
O33 | 0.17461 (12) | 0.0014 (4) | 0.37078 (16) | 0.0261 (6) | |
O32 | 0.12533 (11) | 0.1496 (3) | 0.27272 (15) | 0.0200 (5) | |
O31 | 0.07353 (11) | −0.0093 (4) | 0.36231 (16) | 0.0249 (6) | |
O41 | 0.20529 (12) | −0.1151 (3) | 0.19457 (16) | 0.0249 (6) | |
O43 | 0.24911 (16) | −0.2717 (4) | 0.09509 (19) | 0.0405 (8) | |
O42 | 0.29442 (12) | −0.0437 (3) | 0.14051 (16) | 0.0252 (6) | |
O51 | 0.43978 (12) | −0.1276 (4) | 0.28802 (16) | 0.0252 (6) | |
O52 | 0.43524 (12) | −0.0537 (3) | 0.15093 (15) | 0.0236 (6) | |
O53 | 0.39269 (14) | −0.2884 (4) | 0.19201 (19) | 0.0349 (7) | |
O61 | 0.54295 (13) | −0.3032 (4) | −0.10940 (16) | 0.0296 (6) | |
O62 | 0.45971 (13) | −0.1569 (3) | −0.08481 (17) | 0.0283 (6) | |
O63 | 0.50483 (15) | −0.2937 (4) | 0.02254 (16) | 0.0392 (8) | |
O71 | 0.19345 (13) | 0.4537 (3) | 0.23202 (15) | 0.0256 (6) | |
O72 | 0.20317 (12) | 0.3871 (3) | 0.36918 (16) | 0.0250 (6) | |
O73 | 0.15167 (13) | 0.6136 (4) | 0.33073 (17) | 0.0292 (6) | |
O81 | 0.30417 (13) | −0.0974 (3) | 0.33051 (16) | 0.0252 (6) | |
O82 | 0.30290 (13) | 0.1303 (3) | 0.40846 (16) | 0.0248 (6) | |
O83 | 0.35377 (13) | 0.0883 (4) | −0.04397 (17) | 0.0291 (6) | |
O91 | 0.04320 (12) | 0.4535 (3) | 0.18121 (17) | 0.0265 (6) | |
O92 | 0.04546 (12) | 0.3666 (3) | 0.37011 (17) | 0.0265 (6) | |
O93 | −0.00795 (14) | 0.6064 (4) | 0.08574 (18) | 0.0356 (7) | |
O101 | 0.19973 (13) | 0.2029 (4) | 0.09794 (17) | 0.0286 (6) | |
O102 | 0.29000 (13) | 0.3207 (4) | 0.11870 (16) | 0.0277 (6) | |
O103 | 0.24508 (15) | 0.3314 (4) | −0.00982 (17) | 0.0428 (9) | |
OW1 | 0.12746 (12) | 0.5297 (3) | 0.01812 (16) | 0.0275 (6) | |
OW2 | 0.37203 (14) | −0.4833 (4) | 0.00160 (18) | 0.0351 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ce1 | 0.01322 (15) | 0.01731 (14) | 0.01802 (13) | 0 | 0.00035 (10) | 0 |
Ce2 | 0.01347 (10) | 0.01838 (10) | 0.01651 (10) | 0.00046 (7) | 0.00001 (7) | −0.00048 (7) |
Ce3 | 0.01418 (15) | 0.01948 (15) | 0.01722 (13) | 0 | 0.00006 (10) | 0 |
Na1 | 0.0456 (11) | 0.0345 (9) | 0.0278 (8) | −0.0077 (8) | 0.0009 (7) | −0.0037 (7) |
Na2 | 0.0393 (10) | 0.0340 (9) | 0.0222 (7) | 0.0044 (8) | −0.0046 (6) | −0.0012 (7) |
Na3 | 0.0300 (9) | 0.0221 (8) | 0.0287 (8) | −0.0034 (6) | −0.0027 (6) | 0.0010 (6) |
Na4 | 0.0810 (16) | 0.0236 (9) | 0.0375 (10) | 0.0014 (9) | 0.0109 (10) | 0.0004 (7) |
N1 | 0.0202 (16) | 0.0255 (16) | 0.0206 (14) | 0.0016 (13) | −0.0012 (12) | −0.0011 (12) |
N2 | 0.0194 (15) | 0.0187 (15) | 0.0195 (12) | −0.0003 (11) | 0.0007 (11) | 0.0034 (11) |
N3 | 0.0159 (14) | 0.0203 (15) | 0.0191 (13) | 0.0011 (11) | 0.0011 (11) | −0.0023 (11) |
N4 | 0.0277 (17) | 0.0239 (17) | 0.0184 (14) | −0.0004 (13) | 0.0001 (12) | −0.0017 (12) |
N5 | 0.0205 (16) | 0.0200 (16) | 0.0244 (14) | 0.0027 (12) | −0.0031 (12) | −0.0012 (12) |
N6 | 0.0264 (18) | 0.0259 (17) | 0.0230 (15) | −0.0024 (13) | 0.0003 (13) | 0.0005 (13) |
N7 | 0.0207 (16) | 0.0169 (14) | 0.0252 (14) | −0.0008 (12) | 0.0018 (12) | −0.0003 (12) |
N8 | 0.0166 (15) | 0.0275 (16) | 0.0199 (14) | 0.0020 (13) | 0.0015 (11) | −0.0002 (13) |
N9 | 0.0247 (17) | 0.0239 (16) | 0.0219 (14) | 0.0000 (13) | 0.0033 (12) | 0.0014 (13) |
N10 | 0.0256 (18) | 0.0295 (18) | 0.0206 (14) | 0.0095 (14) | 0.0016 (13) | 0.0003 (13) |
O11 | 0.0244 (14) | 0.0230 (14) | 0.0222 (13) | −0.0016 (11) | 0.0015 (10) | 0.0032 (10) |
O12 | 0.0314 (16) | 0.0242 (14) | 0.0284 (13) | 0.0076 (12) | 0.0044 (11) | 0.0055 (11) |
O13 | 0.0416 (18) | 0.0386 (17) | 0.0264 (14) | 0.0104 (14) | 0.0096 (12) | −0.0071 (13) |
O21 | 0.0205 (12) | 0.0184 (11) | 0.0259 (12) | 0.0016 (12) | 0.0015 (9) | −0.0017 (12) |
O23 | 0.0156 (13) | 0.0227 (14) | 0.0339 (14) | −0.0034 (11) | −0.0030 (10) | −0.0026 (11) |
O22 | 0.0187 (14) | 0.0264 (14) | 0.0323 (14) | 0.0063 (11) | 0.0019 (11) | −0.0027 (11) |
O33 | 0.0158 (13) | 0.0366 (15) | 0.0259 (13) | 0.0043 (12) | −0.0020 (10) | 0.0061 (12) |
O32 | 0.0195 (13) | 0.0210 (13) | 0.0197 (11) | −0.0009 (10) | 0.0010 (10) | 0.0051 (9) |
O31 | 0.0164 (13) | 0.0359 (15) | 0.0227 (12) | −0.0037 (12) | 0.0029 (10) | 0.0044 (12) |
O41 | 0.0192 (13) | 0.0304 (14) | 0.0253 (13) | −0.0036 (11) | 0.0045 (10) | −0.0025 (11) |
O43 | 0.051 (2) | 0.0312 (17) | 0.0397 (17) | −0.0070 (15) | 0.0063 (15) | −0.0140 (14) |
O42 | 0.0210 (14) | 0.0292 (15) | 0.0256 (13) | −0.0031 (11) | 0.0029 (11) | −0.0015 (11) |
O51 | 0.0254 (14) | 0.0311 (14) | 0.0189 (12) | −0.0056 (12) | −0.0039 (10) | 0.0030 (11) |
O52 | 0.0255 (14) | 0.0262 (14) | 0.0189 (12) | −0.0030 (11) | −0.0023 (10) | 0.0031 (10) |
O53 | 0.0423 (19) | 0.0198 (14) | 0.0424 (16) | −0.0099 (13) | −0.0129 (14) | 0.0006 (12) |
O61 | 0.0257 (15) | 0.0395 (16) | 0.0238 (12) | 0.0069 (13) | 0.0038 (11) | 0.0026 (12) |
O62 | 0.0270 (15) | 0.0279 (15) | 0.0301 (14) | 0.0062 (11) | 0.0013 (11) | 0.0020 (11) |
O63 | 0.0463 (19) | 0.052 (2) | 0.0190 (13) | 0.0038 (16) | 0.0032 (13) | 0.0065 (14) |
O71 | 0.0330 (16) | 0.0262 (14) | 0.0175 (12) | 0.0069 (12) | 0.0027 (10) | 0.0010 (10) |
O72 | 0.0284 (15) | 0.0269 (13) | 0.0195 (12) | 0.0069 (12) | −0.0020 (10) | 0.0030 (11) |
O73 | 0.0363 (17) | 0.0208 (13) | 0.0305 (14) | 0.0083 (12) | 0.0058 (12) | −0.0011 (11) |
O81 | 0.0278 (15) | 0.0266 (14) | 0.0212 (12) | −0.0001 (12) | −0.0055 (11) | −0.0048 (11) |
O82 | 0.0283 (15) | 0.0230 (13) | 0.0231 (12) | 0.0069 (12) | −0.0042 (10) | −0.0036 (11) |
O83 | 0.0314 (16) | 0.0303 (15) | 0.0253 (13) | −0.0040 (13) | −0.0077 (11) | −0.0063 (11) |
O91 | 0.0213 (14) | 0.0279 (15) | 0.0301 (14) | −0.0042 (11) | −0.0034 (11) | 0.0026 (11) |
O92 | 0.0222 (14) | 0.0240 (13) | 0.0331 (14) | 0.0056 (11) | −0.0039 (11) | −0.0033 (11) |
O93 | 0.0414 (18) | 0.0261 (15) | 0.0391 (16) | −0.0048 (14) | −0.0025 (13) | 0.0145 (13) |
O101 | 0.0238 (14) | 0.0353 (15) | 0.0267 (13) | −0.0039 (13) | −0.0037 (11) | 0.0031 (12) |
O102 | 0.0242 (14) | 0.0339 (15) | 0.0250 (13) | −0.0038 (12) | −0.0002 (10) | 0.0015 (12) |
O103 | 0.045 (2) | 0.064 (2) | 0.0200 (13) | 0.0134 (17) | 0.0041 (12) | 0.0156 (15) |
OW1 | 0.0280 (15) | 0.0315 (16) | 0.0231 (13) | 0.0006 (12) | 0.0014 (11) | −0.0024 (11) |
OW2 | 0.0366 (17) | 0.0304 (16) | 0.0385 (15) | −0.0012 (14) | 0.0085 (12) | −0.0043 (13) |
Ce1—O11 | 2.623 (3) | N3—O33 | 1.238 (4) |
Ce1—O11i | 2.623 (3) | N3—Na1iii | 3.058 (3) |
Ce1—O12 | 2.611 (3) | N4—O41 | 1.276 (4) |
Ce1—O12i | 2.611 (3) | N4—O42 | 1.262 (4) |
Ce1—O31 | 2.713 (3) | N4—O43 | 1.215 (4) |
Ce1—O31i | 2.713 (3) | N4—OW1ix | 4.101 (4) |
Ce1—O32 | 2.704 (2) | N5—O51 | 1.277 (4) |
Ce1—O32i | 2.704 (2) | N5—O52 | 1.265 (4) |
Ce1—O91 | 2.646 (3) | N5—O53 | 1.217 (4) |
Ce1—O91i | 2.646 (3) | N5—OW2 | 4.193 (4) |
Ce1—O92 | 2.578 (3) | N6—O61 | 1.263 (4) |
Ce1—O92i | 2.578 (3) | N6—O62 | 1.267 (4) |
Ce2—O21 | 2.721 (3) | N6—O63 | 1.230 (4) |
Ce2—O22 | 2.744 (3) | N6—OW2 | 3.459 (4) |
Ce2—O32 | 2.667 (2) | N6—OW2xi | 3.493 (4) |
Ce2—O33 | 2.722 (3) | N7—O71 | 1.265 (3) |
Ce2—O41 | 2.592 (3) | N7—O72 | 1.265 (4) |
Ce2—O42 | 2.609 (2) | N7—O73 | 1.228 (4) |
Ce2—O71 | 2.588 (2) | N7—Na3viii | 2.940 (3) |
Ce2—O72 | 2.654 (3) | N7—OW1xii | 3.361 (4) |
Ce2—O81 | 2.659 (3) | N8—O81v | 1.253 (4) |
Ce2—O82 | 2.600 (3) | N8—O82v | 1.271 (4) |
Ce2—O101 | 2.616 (3) | N8—O83 | 1.230 (4) |
Ce2—O102 | 2.567 (3) | N8—Na4v | 2.937 (4) |
Ce3—O21 | 2.691 (2) | N9—O91i | 1.266 (4) |
Ce3—O21ii | 2.691 (2) | N9—O92 | 1.270 (4) |
Ce3—O23 | 2.681 (3) | N9—O93i | 1.222 (4) |
Ce3—O23ii | 2.681 (3) | N9—Na3xiii | 3.155 (3) |
Ce3—O51 | 2.601 (3) | N9—OW1i | 3.321 (4) |
Ce3—O51ii | 2.601 (3) | N9—OW1xii | 3.467 (4) |
Ce3—O52 | 2.584 (2) | N10—O101 | 1.274 (4) |
Ce3—O52ii | 2.584 (2) | N10—O102 | 1.258 (4) |
Ce3—O61iii | 2.624 (3) | N10—O103 | 1.220 (4) |
Ce3—O61iv | 2.624 (3) | N10—OW1 | 3.256 (4) |
Ce3—O62iii | 2.663 (3) | N10—OW2viii | 3.423 (4) |
Ce3—O62iv | 2.663 (3) | O12—OW1 | 3.739 (4) |
Na1—O12 | 2.511 (3) | O13—OW1ix | 3.100 (4) |
Na1—O13 | 2.891 (3) | O23—Na4viii | 2.508 (3) |
Na1—O31v | 2.655 (3) | O23—OW2iii | 3.453 (4) |
Na1—O33v | 2.722 (3) | O22—Na4viii | 2.614 (3) |
Na1—O73vi | 2.576 (3) | O22—OW2iii | 3.248 (4) |
Na1—O93vii | 2.839 (3) | O33—Na1iii | 2.721 (3) |
Na1—O101 | 2.543 (3) | O31—Na1iii | 2.654 (3) |
Na1—O103 | 2.790 (4) | O43—OW1ix | 3.249 (4) |
Na1—OW1 | 2.429 (3) | O43—OW2 | 3.440 (4) |
Na1—N10 | 3.046 (4) | O53—OW2 | 3.303 (4) |
Na1—N3v | 3.058 (3) | O61—Ce3iv | 2.624 (3) |
Na1—Na3viii | 4.364 (2) | O61—OW2xi | 2.962 (4) |
Na2—O42 | 2.590 (3) | O62—Ce3iv | 2.662 (3) |
Na2—O43 | 2.875 (4) | O62—OW2 | 3.465 (4) |
Na2—O52 | 2.447 (3) | O63—Na4ii | 2.680 (4) |
Na2—O53 | 2.544 (3) | O63—OW2xi | 3.197 (4) |
Na2—O62 | 2.637 (3) | O63—OW2 | 3.226 (4) |
Na2—O63 | 2.964 (4) | O71—Na3viii | 2.431 (3) |
Na2—O82v | 2.459 (3) | O71—OW1 | 3.579 (4) |
Na2—O83 | 2.530 (3) | O72—OW1xii | 2.873 (3) |
Na2—OW2 | 2.395 (3) | O73—Na1xii | 2.574 (3) |
Na2—N5 | 2.847 (3) | O73—Na3viii | 2.702 (3) |
Na2—N8 | 2.861 (3) | O73—OW1xii | 3.111 (4) |
Na3—O11 | 2.535 (3) | O81—N8iii | 1.253 (4) |
Na3—O13 | 2.585 (3) | O82—N8iii | 1.271 (4) |
Na3—O41 | 2.510 (3) | O82—Na2iii | 2.460 (3) |
Na3—O43 | 2.839 (3) | O82—OW2iii | 3.462 (4) |
Na3—O71ix | 2.431 (3) | O83—Na4v | 2.428 (3) |
Na3—O73ix | 2.701 (3) | O83—OW2viii | 3.487 (4) |
Na3—O91ix | 2.455 (3) | O91—N9i | 1.266 (4) |
Na3—O93ix | 3.104 (3) | O91—Na3viii | 2.454 (3) |
Na3—OW1ix | 2.351 (3) | O91—OW1 | 3.138 (3) |
Na3—N1 | 2.919 (3) | O92—OW1xii | 2.951 (4) |
Na3—N7ix | 2.940 (3) | O93—N9i | 1.222 (4) |
Na3—N4 | 3.050 (4) | O93—Na1vii | 2.839 (3) |
Na4—O22ix | 2.615 (3) | O93—Na3viii | 3.103 (3) |
Na4—O23ix | 2.509 (3) | O93—OW1 | 3.143 (4) |
Na4—O51 | 2.399 (3) | O93—OW1vii | 3.176 (4) |
Na4—O53 | 2.869 (3) | O101—OW1 | 3.247 (4) |
Na4—O63ii | 2.678 (4) | O102—OW2viii | 2.953 (4) |
Na4—O81 | 2.756 (3) | O102—OW1 | 4.129 (4) |
Na4—O83iii | 2.428 (3) | O103—OW1 | 3.002 (4) |
Na4—OW2x | 2.386 (3) | O103—OW2viii | 3.090 (4) |
Na4—N2ix | 2.901 (3) | OW1—Na3viii | 2.352 (3) |
Na4—N8iii | 2.937 (4) | OW1—O13viii | 3.099 (4) |
Na4—N5 | 3.005 (3) | OW1—O72vi | 2.873 (3) |
N1—O11 | 1.267 (4) | OW1—O92vi | 2.952 (4) |
N1—O12 | 1.259 (4) | OW1—O73vi | 3.111 (4) |
N1—O13 | 1.226 (4) | OW1—O93vii | 3.176 (4) |
N1—OW1ix | 4.026 (4) | OW2—Na4xiv | 2.387 (3) |
N2—O21 | 1.274 (4) | OW2—O61xi | 2.964 (4) |
N2—O22 | 1.236 (3) | OW2—O102ix | 2.954 (4) |
N2—O23 | 1.242 (4) | OW2—O103ix | 3.090 (4) |
N2—Na4viii | 2.901 (3) | OW2—O63xi | 3.197 (4) |
N2—OW2iii | 3.498 (4) | OW2—O22v | 3.248 (4) |
N3—O31 | 1.243 (3) | OW2—N10ix | 3.423 (4) |
N3—O32 | 1.274 (3) | ||
O92—Ce1—O92i | 105.88 (12) | O23ix—Na4—O81 | 129.08 (11) |
O92—Ce1—O12 | 122.27 (9) | O22ix—Na4—O81 | 91.72 (10) |
O92i—Ce1—O12 | 67.01 (8) | O63ii—Na4—O81 | 128.09 (11) |
O92—Ce1—O12i | 67.01 (8) | OW2x—Na4—O53 | 148.73 (11) |
O92i—Ce1—O12i | 122.27 (9) | O51—Na4—O53 | 47.83 (9) |
O12—Ce1—O12i | 166.34 (12) | O83iii—Na4—O53 | 112.12 (10) |
O92—Ce1—O11 | 126.82 (8) | O23ix—Na4—O53 | 65.41 (9) |
O92i—Ce1—O11 | 110.70 (8) | O22ix—Na4—O53 | 68.79 (9) |
O12—Ce1—O11 | 48.61 (8) | O63ii—Na4—O53 | 121.24 (11) |
O12i—Ce1—O11 | 118.24 (8) | O81—Na4—O53 | 69.93 (9) |
O92—Ce1—O11i | 110.70 (8) | OW2x—Na4—N2ix | 82.20 (10) |
O92i—Ce1—O11i | 126.82 (8) | O51—Na4—N2ix | 109.79 (10) |
O12—Ce1—O11i | 118.24 (8) | O83iii—Na4—N2ix | 155.07 (13) |
O12i—Ce1—O11i | 48.61 (8) | O23ix—Na4—N2ix | 25.24 (8) |
O11—Ce1—O11i | 75.53 (11) | O22ix—Na4—N2ix | 25.22 (8) |
O92—Ce1—O91 | 68.75 (8) | O63ii—Na4—N2ix | 117.69 (11) |
O92i—Ce1—O91 | 48.73 (8) | O81—Na4—N2ix | 113.08 (11) |
O12—Ce1—O91 | 65.96 (8) | O53—Na4—N2ix | 67.19 (9) |
O12i—Ce1—O91 | 127.52 (8) | OW2x—Na4—N8iii | 109.54 (11) |
O11—Ce1—O91 | 110.33 (8) | O51—Na4—N8iii | 72.51 (9) |
O11i—Ce1—O91 | 173.32 (8) | O83iii—Na4—N8iii | 24.20 (8) |
O92—Ce1—O91i | 48.73 (8) | O23ix—Na4—N8iii | 153.75 (11) |
O92i—Ce1—O91i | 68.75 (8) | O22ix—Na4—N8iii | 113.76 (11) |
O12—Ce1—O91i | 127.52 (8) | O63ii—Na4—N8iii | 105.02 (11) |
O12i—Ce1—O91i | 65.96 (8) | O81—Na4—N8iii | 25.18 (7) |
O11—Ce1—O91i | 173.32 (8) | O53—Na4—N8iii | 90.08 (9) |
O11i—Ce1—O91i | 110.33 (8) | N2ix—Na4—N8iii | 137.25 (11) |
O91—Ce1—O91i | 64.03 (11) | OW2x—Na4—N5 | 170.72 (11) |
O92—Ce1—O32i | 119.48 (7) | O51—Na4—N5 | 24.17 (8) |
O92i—Ce1—O32i | 65.28 (7) | O83iii—Na4—N5 | 96.42 (10) |
O12—Ce1—O32i | 108.84 (8) | O23ix—Na4—N5 | 81.08 (9) |
O12i—Ce1—O32i | 70.27 (8) | O22ix—Na4—N5 | 92.54 (10) |
O11—Ce1—O32i | 110.43 (7) | O63ii—Na4—N5 | 103.61 (11) |
O11i—Ce1—O32i | 63.50 (7) | O81—Na4—N5 | 66.52 (8) |
O91—Ce1—O32i | 110.64 (7) | O53—Na4—N5 | 23.78 (7) |
O91i—Ce1—O32i | 75.62 (7) | N2ix—Na4—N5 | 89.06 (9) |
O92—Ce1—O32 | 65.28 (7) | N8iii—Na4—N5 | 79.05 (9) |
O92i—Ce1—O32 | 119.48 (7) | O11—N1—O12 | 117.0 (3) |
O12—Ce1—O32 | 70.27 (8) | O11—N1—O13 | 121.4 (3) |
O12i—Ce1—O32 | 108.84 (8) | O12—N1—O13 | 121.6 (3) |
O11—Ce1—O32 | 63.50 (7) | O13—N1—Na3 | 62.13 (19) |
O11i—Ce1—O32 | 110.43 (7) | O12—N1—Na3 | 169.2 (2) |
O91—Ce1—O32 | 75.62 (7) | O11—N1—Na3 | 59.99 (17) |
O91i—Ce1—O32 | 110.64 (8) | O13—N1—OW1ix | 34.86 (19) |
O32i—Ce1—O32 | 172.96 (10) | O12—N1—OW1ix | 152.8 (2) |
O92—Ce1—O31i | 166.73 (8) | O11—N1—OW1ix | 88.38 (19) |
O92i—Ce1—O31i | 70.22 (8) | Na3—N1—OW1ix | 35.25 (6) |
O12—Ce1—O31i | 68.67 (8) | O21—N2—O22 | 119.1 (3) |
O12i—Ce1—O31i | 103.79 (8) | O21—N2—O23 | 118.3 (3) |
O11—Ce1—O31i | 65.52 (8) | O22—N2—O23 | 122.7 (3) |
O11i—Ce1—O31i | 65.27 (8) | O22—N2—Na4viii | 64.26 (18) |
O91—Ce1—O31i | 113.66 (8) | O23—N2—Na4viii | 59.40 (17) |
O91i—Ce1—O31i | 119.46 (8) | O21—N2—Na4viii | 169.0 (2) |
O32i—Ce1—O31i | 47.25 (7) | O22—N2—OW2iii | 68.17 (18) |
O32—Ce1—O31i | 127.89 (7) | O23—N2—OW2iii | 77.65 (18) |
O92—Ce1—O31 | 70.22 (8) | O21—N2—OW2iii | 127.30 (19) |
O92i—Ce1—O31 | 166.73 (8) | Na4viii—N2—OW2iii | 42.54 (7) |
O12—Ce1—O31 | 103.79 (8) | O31—N3—O32 | 119.1 (3) |
O12i—Ce1—O31 | 68.67 (8) | O31—N3—O33 | 121.9 (3) |
O11—Ce1—O31 | 65.27 (8) | O32—N3—O33 | 119.0 (3) |
O11i—Ce1—O31 | 65.52 (8) | O33—N3—Na1iii | 62.62 (17) |
O91—Ce1—O31 | 119.46 (8) | O31—N3—Na1iii | 59.54 (17) |
O91i—Ce1—O31 | 113.66 (8) | O32—N3—Na1iii | 172.9 (2) |
O32i—Ce1—O31 | 127.89 (7) | O41—N4—O42 | 116.7 (3) |
O32—Ce1—O31 | 47.25 (7) | O41—N4—O43 | 121.8 (3) |
O31i—Ce1—O31 | 116.44 (11) | O42—N4—O43 | 121.5 (3) |
O102—Ce2—O71 | 68.51 (8) | O43—N4—Na3 | 68.5 (2) |
O102—Ce2—O41 | 104.37 (8) | O42—N4—Na3 | 169.2 (2) |
O71—Ce2—O41 | 123.08 (8) | O41—N4—Na3 | 53.50 (17) |
O102—Ce2—O82 | 128.66 (9) | O43—N4—OW1ix | 39.1 (2) |
O71—Ce2—O82 | 114.73 (8) | O42—N4—OW1ix | 151.7 (2) |
O41—Ce2—O82 | 112.08 (8) | O41—N4—OW1ix | 86.45 (19) |
O102—Ce2—O42 | 68.45 (9) | Na3—N4—OW1ix | 34.62 (5) |
O71—Ce2—O42 | 130.24 (8) | O51—N5—O52 | 116.7 (3) |
O41—Ce2—O42 | 49.09 (8) | O51—N5—O53 | 121.6 (3) |
O82—Ce2—O42 | 111.18 (8) | O52—N5—O53 | 121.7 (3) |
O102—Ce2—O101 | 49.37 (8) | O53—N5—Na2 | 63.24 (18) |
O71—Ce2—O101 | 66.45 (8) | O52—N5—Na2 | 58.93 (16) |
O41—Ce2—O101 | 68.17 (9) | O51—N5—Na2 | 171.9 (2) |
O82—Ce2—O101 | 177.53 (8) | O53—N5—Na4 | 71.8 (2) |
O42—Ce2—O101 | 66.99 (9) | O52—N5—Na4 | 165.3 (2) |
O102—Ce2—O72 | 110.28 (9) | O51—N5—Na4 | 50.25 (16) |
O71—Ce2—O72 | 48.56 (7) | Na2—N5—Na4 | 132.91 (12) |
O41—Ce2—O72 | 131.63 (8) | O53—N5—Ce3 | 176.7 (2) |
O82—Ce2—O72 | 69.72 (8) | O52—N5—Ce3 | 57.97 (16) |
O42—Ce2—O72 | 178.71 (8) | O51—N5—Ce3 | 58.83 (16) |
O101—Ce2—O72 | 112.07 (8) | Na2—N5—Ce3 | 116.77 (10) |
O102—Ce2—O81 | 124.66 (8) | Na4—N5—Ce3 | 108.94 (10) |
O71—Ce2—O81 | 162.30 (7) | O53—N5—OW2 | 37.00 (18) |
O41—Ce2—O81 | 68.17 (8) | O52—N5—OW2 | 86.42 (18) |
O82—Ce2—O81 | 48.50 (7) | O51—N5—OW2 | 154.1 (2) |
O42—Ce2—O81 | 67.35 (8) | Na2—N5—OW2 | 33.34 (6) |
O101—Ce2—O81 | 130.57 (8) | Na4—N5—OW2 | 107.89 (9) |
O72—Ce2—O81 | 113.83 (8) | Ce3—N5—OW2 | 141.40 (10) |
O102—Ce2—O32 | 116.90 (8) | O61—N6—O62 | 117.4 (3) |
O71—Ce2—O32 | 66.63 (8) | O61—N6—O63 | 121.4 (3) |
O41—Ce2—O32 | 68.59 (7) | O62—N6—O63 | 121.2 (3) |
O82—Ce2—O32 | 109.56 (8) | O63—N6—OW2 | 68.9 (2) |
O42—Ce2—O32 | 114.20 (8) | O61—N6—OW2 | 123.5 (2) |
O101—Ce2—O32 | 72.87 (8) | O62—N6—OW2 | 79.70 (19) |
O72—Ce2—O32 | 66.05 (8) | O63—N6—OW2xi | 66.0 (2) |
O81—Ce2—O32 | 110.61 (8) | O61—N6—OW2xi | 55.34 (18) |
O102—Ce2—O21 | 66.41 (8) | O62—N6—OW2xi | 172.8 (2) |
O71—Ce2—O21 | 111.85 (8) | OW2—N6—OW2xi | 104.05 (10) |
O41—Ce2—O21 | 115.78 (7) | O71—N7—O72 | 116.9 (3) |
O82—Ce2—O21 | 65.68 (8) | O71—N7—O73 | 120.6 (3) |
O42—Ce2—O21 | 71.17 (7) | O72—N7—O73 | 122.5 (3) |
O101—Ce2—O21 | 111.92 (8) | O73—N7—Na3viii | 66.75 (18) |
O72—Ce2—O21 | 108.63 (8) | O72—N7—Na3viii | 168.1 (2) |
O81—Ce2—O21 | 69.03 (8) | O71—N7—Na3viii | 54.37 (16) |
O32—Ce2—O21 | 174.26 (7) | O73—N7—OW1xii | 67.76 (18) |
O102—Ce2—O33 | 163.19 (8) | O72—N7—OW1xii | 56.94 (16) |
O71—Ce2—O33 | 103.92 (8) | O71—N7—OW1xii | 162.6 (2) |
O41—Ce2—O33 | 66.41 (8) | Na3viii—N7—OW1xii | 128.43 (11) |
O82—Ce2—O33 | 67.97 (8) | O81v—N8—O82v | 117.6 (3) |
O42—Ce2—O33 | 110.19 (8) | O81v—N8—O83 | 122.1 (3) |
O101—Ce2—O33 | 114.07 (8) | O82v—N8—O83 | 120.3 (3) |
O72—Ce2—O33 | 70.95 (8) | O83—N8—Na2 | 62.10 (18) |
O81—Ce2—O33 | 66.48 (8) | O81v—N8—Na2 | 169.4 (2) |
O32—Ce2—O33 | 47.34 (7) | O82v—N8—Na2 | 58.96 (17) |
O21—Ce2—O33 | 129.86 (7) | O83—N8—Na4v | 54.02 (18) |
O102—Ce2—O22 | 67.62 (8) | O81v—N8—Na4v | 69.24 (18) |
O71—Ce2—O22 | 70.15 (8) | O82v—N8—Na4v | 166.5 (2) |
O41—Ce2—O22 | 162.12 (7) | Na2—N8—Na4v | 111.99 (11) |
O82—Ce2—O22 | 66.65 (8) | O91i—N9—O92 | 116.4 (3) |
O42—Ce2—O22 | 113.68 (8) | O91i—N9—O93i | 122.0 (3) |
O101—Ce2—O22 | 112.30 (8) | O92—N9—O93i | 121.5 (3) |
O72—Ce2—O22 | 65.71 (8) | O93i—N9—Na3xiii | 76.4 (2) |
O81—Ce2—O22 | 102.48 (8) | O91i—N9—Na3xiii | 46.15 (16) |
O32—Ce2—O22 | 129.19 (7) | O92—N9—Na3xiii | 161.0 (2) |
O21—Ce2—O22 | 46.64 (7) | O93i—N9—OW1i | 71.0 (2) |
O33—Ce2—O22 | 125.18 (8) | O91i—N9—OW1i | 70.66 (17) |
O52—Ce3—O52ii | 103.76 (11) | O92—N9—OW1i | 132.7 (2) |
O52—Ce3—O51 | 49.34 (7) | Na3xiii—N9—OW1i | 42.51 (6) |
O52ii—Ce3—O51 | 67.44 (8) | O93i—N9—OW1xii | 66.1 (2) |
O52—Ce3—O51ii | 67.44 (8) | O91i—N9—OW1xii | 169.0 (2) |
O52ii—Ce3—O51ii | 49.34 (7) | O92—N9—OW1xii | 55.99 (17) |
O51—Ce3—O51ii | 66.04 (12) | Na3xiii—N9—OW1xii | 139.62 (11) |
O52—Ce3—O61iii | 160.88 (8) | OW1i—N9—OW1xii | 107.98 (9) |
O52ii—Ce3—O61iii | 68.72 (8) | O101—N10—O102 | 117.5 (3) |
O51—Ce3—O61iii | 112.58 (8) | O101—N10—O103 | 120.6 (3) |
O51ii—Ce3—O61iii | 113.98 (8) | O102—N10—O103 | 121.9 (3) |
O52—Ce3—O61iv | 68.72 (8) | O103—N10—Ce2 | 178.2 (2) |
O52ii—Ce3—O61iv | 160.88 (8) | O102—N10—Ce2 | 57.62 (16) |
O51—Ce3—O61iv | 113.98 (8) | O101—N10—Ce2 | 59.89 (16) |
O51ii—Ce3—O61iv | 112.58 (8) | O103—N10—Na1 | 66.4 (2) |
O61iii—Ce3—O61iv | 123.75 (13) | O102—N10—Na1 | 167.4 (2) |
O52—Ce3—O62iii | 112.88 (8) | O101—N10—Na1 | 55.16 (17) |
O52ii—Ce3—O62iii | 69.29 (8) | Ce2—N10—Na1 | 114.43 (11) |
O51—Ce3—O62iii | 69.39 (8) | O103—N10—OW1 | 67.2 (2) |
O51ii—Ce3—O62iii | 113.55 (8) | O102—N10—OW1 | 126.4 (2) |
O61iii—Ce3—O62iii | 48.27 (8) | O101—N10—OW1 | 78.31 (19) |
O61iv—Ce3—O62iii | 129.70 (8) | Ce2—N10—OW1 | 114.51 (10) |
O52—Ce3—O62iv | 69.29 (8) | Na1—N10—OW1 | 45.18 (7) |
O52ii—Ce3—O62iv | 112.88 (8) | O103—N10—OW2viii | 64.0 (2) |
O51—Ce3—O62iv | 113.55 (8) | O102—N10—OW2viii | 57.88 (18) |
O51ii—Ce3—O62iv | 69.39 (8) | O101—N10—OW2viii | 175.2 (2) |
O61iii—Ce3—O62iv | 129.70 (8) | Ce2—N10—OW2viii | 115.49 (11) |
O61iv—Ce3—O62iv | 48.27 (8) | Na1—N10—OW2viii | 129.12 (11) |
O62iii—Ce3—O62iv | 176.74 (11) | OW1—N10—OW2viii | 103.37 (11) |
O52—Ce3—O23ii | 129.80 (8) | N1—O11—Na3 | 94.36 (19) |
O52ii—Ce3—O23ii | 109.84 (8) | N1—O11—Ce1 | 96.74 (19) |
O51—Ce3—O23ii | 175.52 (8) | Na3—O11—Ce1 | 161.56 (11) |
O51ii—Ce3—O23ii | 109.48 (8) | N1—O12—Na1 | 103.8 (2) |
O61iii—Ce3—O23ii | 68.76 (8) | N1—O12—Ce1 | 97.55 (19) |
O61iv—Ce3—O23ii | 67.31 (8) | Na1—O12—Ce1 | 151.82 (13) |
O62iii—Ce3—O23ii | 113.36 (8) | N1—O12—OW1 | 135.7 (2) |
O62iv—Ce3—O23ii | 63.79 (8) | Na1—O12—OW1 | 39.98 (7) |
O52—Ce3—O23 | 109.84 (8) | Ce1—O12—OW1 | 112.15 (9) |
O52ii—Ce3—O23 | 129.80 (8) | N1—O13—Na3 | 93.1 (2) |
O51—Ce3—O23 | 109.48 (8) | N1—O13—Na1 | 86.4 (2) |
O51ii—Ce3—O23 | 175.52 (8) | Na3—O13—Na1 | 156.61 (13) |
O61iii—Ce3—O23 | 67.31 (8) | N1—O13—OW1ix | 132.1 (2) |
O61iv—Ce3—O23 | 68.76 (8) | Na3—O13—OW1ix | 47.85 (8) |
O62iii—Ce3—O23 | 63.79 (8) | Na1—O13—OW1ix | 140.98 (10) |
O62iv—Ce3—O23 | 113.36 (8) | N2—O21—Ce3 | 96.44 (19) |
O23ii—Ce3—O23 | 74.99 (11) | N2—O21—Ce2 | 97.21 (19) |
O52—Ce3—O21ii | 127.28 (8) | Ce3—O21—Ce2 | 165.70 (10) |
O52ii—Ce3—O21ii | 65.43 (8) | N2—O23—Na4viii | 95.36 (19) |
O51—Ce3—O21ii | 128.69 (8) | N2—O23—Ce3 | 97.78 (19) |
O51ii—Ce3—O21ii | 68.46 (8) | Na4viii—O23—Ce3 | 160.06 (12) |
O61iii—Ce3—O21ii | 66.90 (8) | N2—O23—OW2iii | 81.77 (18) |
O61iv—Ce3—O21ii | 104.31 (8) | Na4viii—O23—OW2iii | 43.73 (7) |
O62iii—Ce3—O21ii | 110.22 (8) | Ce3—O23—OW2iii | 123.88 (10) |
O62iv—Ce3—O21ii | 69.24 (8) | N2—O22—Na4viii | 90.5 (2) |
O23ii—Ce3—O21ii | 47.42 (7) | N2—O22—Ce2 | 97.1 (2) |
O23—Ce3—O21ii | 115.63 (7) | Na4viii—O22—Ce2 | 164.91 (11) |
O52—Ce3—O21 | 65.43 (8) | N2—O22—OW2iii | 91.1 (2) |
O52ii—Ce3—O21 | 127.28 (8) | Na4viii—O22—OW2iii | 46.52 (7) |
O51—Ce3—O21 | 68.46 (8) | Ce2—O22—OW2iii | 119.98 (10) |
O51ii—Ce3—O21 | 128.69 (8) | N3—O33—Na1iii | 93.56 (19) |
O61iii—Ce3—O21 | 104.31 (8) | N3—O33—Ce2 | 95.92 (19) |
O61iv—Ce3—O21 | 66.90 (8) | Na1iii—O33—Ce2 | 164.52 (11) |
O62iii—Ce3—O21 | 69.24 (8) | N3—O32—Ce2 | 97.58 (18) |
O62iv—Ce3—O21 | 110.22 (8) | N3—O32—Ce1 | 96.55 (18) |
O23ii—Ce3—O21 | 115.63 (7) | Ce2—O32—Ce1 | 165.46 (9) |
O23—Ce3—O21 | 47.42 (7) | N3—O31—Na1iii | 96.66 (19) |
O21ii—Ce3—O21 | 162.30 (10) | N3—O31—Ce1 | 96.99 (19) |
OW1—Na1—O12 | 98.38 (10) | Na1iii—O31—Ce1 | 165.35 (11) |
OW1—Na1—O101 | 81.52 (10) | N4—O41—Na3 | 102.4 (2) |
O12—Na1—O101 | 78.00 (10) | N4—O41—Ce2 | 97.30 (19) |
OW1—Na1—O73vi | 76.85 (10) | Na3—O41—Ce2 | 159.01 (11) |
O12—Na1—O73vi | 160.25 (12) | N4—O43—Na3 | 88.0 (2) |
O101—Na1—O73vi | 119.48 (11) | N4—O43—Na2 | 89.7 (2) |
OW1—Na1—O31v | 148.11 (11) | Na3—O43—Na2 | 177.68 (12) |
O12—Na1—O31v | 92.45 (10) | N4—O43—OW1ix | 127.3 (3) |
O101—Na1—O31v | 130.22 (11) | Na3—O43—OW1ix | 44.83 (7) |
O73vi—Na1—O31v | 82.87 (9) | Na2—O43—OW1ix | 136.97 (11) |
OW1—Na1—O33v | 142.66 (11) | N4—O43—OW2 | 129.4 (3) |
O12—Na1—O33v | 116.93 (11) | Na3—O43—OW2 | 138.83 (11) |
O101—Na1—O33v | 93.71 (10) | Na2—O43—OW2 | 43.45 (7) |
O73vi—Na1—O33v | 73.51 (9) | OW1ix—O43—OW2 | 103.16 (10) |
O31v—Na1—O33v | 47.55 (8) | N4—O42—Na2 | 102.37 (19) |
OW1—Na1—O103 | 69.83 (10) | N4—O42—Ce2 | 96.86 (18) |
O12—Na1—O103 | 125.02 (10) | Na2—O42—Ce2 | 160.49 (12) |
O101—Na1—O103 | 47.67 (8) | N5—O51—Na4 | 105.6 (2) |
O73vi—Na1—O103 | 71.82 (9) | N5—O51—Ce3 | 96.34 (19) |
O31v—Na1—O103 | 126.30 (10) | Na4—O51—Ce3 | 157.56 (12) |
O33v—Na1—O103 | 79.63 (9) | N5—O52—Na2 | 94.8 (2) |
OW1—Na1—O93vii | 73.68 (10) | N5—O52—Ce3 | 97.50 (18) |
O12—Na1—O93vii | 84.30 (10) | Na2—O52—Ce3 | 166.98 (12) |
O101—Na1—O93vii | 146.96 (11) | N5—O53—Na2 | 91.5 (2) |
O73vi—Na1—O93vii | 75.96 (10) | N5—O53—Na4 | 84.4 (2) |
O31v—Na1—O93vii | 77.71 (9) | Na2—O53—Na4 | 165.00 (14) |
O33v—Na1—O93vii | 119.24 (10) | N5—O53—OW2 | 130.2 (2) |
O103—Na1—O93vii | 135.56 (11) | Na2—O53—OW2 | 46.15 (8) |
OW1—Na1—O13 | 139.03 (10) | Na4—O53—OW2 | 143.41 (11) |
O12—Na1—O13 | 46.71 (8) | N6—O61—Ce3iv | 98.1 (2) |
O101—Na1—O13 | 71.68 (10) | N6—O61—OW2xi | 104.1 (2) |
O73vi—Na1—O13 | 143.53 (10) | Ce3iv—O61—OW2xi | 157.73 (11) |
O31v—Na1—O13 | 66.94 (9) | N6—O62—Na2 | 102.5 (2) |
O33v—Na1—O13 | 71.08 (8) | N6—O62—Ce3iv | 96.18 (19) |
O103—Na1—O13 | 109.51 (10) | Na2—O62—Ce3iv | 153.29 (12) |
O93vii—Na1—O13 | 114.62 (10) | N6—O62—OW2 | 79.21 (19) |
OW1—Na1—N10 | 71.99 (10) | Na2—O62—OW2 | 43.66 (7) |
O12—Na1—N10 | 101.48 (10) | Ce3iv—O62—OW2 | 124.12 (10) |
O101—Na1—N10 | 24.28 (8) | N6—O63—Na4ii | 126.3 (2) |
O73vi—Na1—N10 | 95.28 (10) | N6—O63—Na2 | 87.7 (2) |
O31v—Na1—N10 | 134.92 (10) | Na4ii—O63—Na2 | 141.78 (11) |
O33v—Na1—N10 | 88.56 (9) | N6—O63—OW2xi | 93.4 (2) |
O103—Na1—N10 | 23.61 (7) | Na4ii—O63—OW2xi | 46.91 (8) |
O93vii—Na1—N10 | 145.66 (10) | Na2—O63—OW2xi | 162.40 (14) |
O13—Na1—N10 | 92.32 (10) | N6—O63—OW2 | 90.3 (2) |
OW1—Na1—N3v | 152.61 (10) | Na4ii—O63—OW2 | 135.88 (13) |
O12—Na1—N3v | 106.84 (10) | Na2—O63—OW2 | 45.29 (8) |
O101—Na1—N3v | 113.68 (10) | OW2xi—O63—OW2 | 117.11 (11) |
O73vi—Na1—N3v | 75.82 (9) | N7—O71—Na3viii | 100.6 (2) |
O31v—Na1—N3v | 23.80 (7) | N7—O71—Ce2 | 98.75 (19) |
O33v—Na1—N3v | 23.82 (7) | Na3viii—O71—Ce2 | 156.46 (12) |
O103—Na1—N3v | 102.76 (10) | N7—O71—OW1 | 138.9 (2) |
O93vii—Na1—N3v | 98.01 (9) | Na3viii—O71—OW1 | 40.75 (6) |
O13—Na1—N3v | 68.30 (8) | Ce2—O71—OW1 | 116.57 (9) |
N10—Na1—N3v | 112.14 (10) | N7—O72—Ce2 | 95.63 (18) |
OW1—Na1—Na3viii | 23.69 (6) | N7—O72—OW1xii | 101.4 (2) |
O12—Na1—Na3viii | 77.98 (8) | Ce2—O72—OW1xii | 151.73 (12) |
O101—Na1—Na3viii | 65.64 (8) | N7—O73—Na1xii | 136.1 (2) |
O73vi—Na1—Na3viii | 100.10 (8) | N7—O73—Na3viii | 88.57 (19) |
O31v—Na1—Na3viii | 159.79 (8) | Na1xii—O73—Na3viii | 135.23 (12) |
O33v—Na1—Na3viii | 152.49 (8) | N7—O73—OW1xii | 90.81 (19) |
O103—Na1—Na3viii | 73.02 (8) | Na1xii—O73—OW1xii | 49.47 (8) |
O93vii—Na1—Na3viii | 83.60 (7) | Na3viii—O73—OW1xii | 155.01 (12) |
O13—Na1—Na3viii | 115.37 (7) | N8iii—O81—Ce2 | 95.7 (2) |
N10—Na1—Na3viii | 65.04 (7) | N8iii—O81—Na4 | 85.58 (19) |
N3v—Na1—Na3viii | 175.01 (8) | Ce2—O81—Na4 | 162.53 (12) |
OW2—Na2—O52 | 125.36 (11) | N8iii—O82—Na2iii | 94.8 (2) |
OW2—Na2—O82v | 90.96 (11) | N8iii—O82—Ce2 | 97.99 (19) |
O52—Na2—O82v | 143.36 (11) | Na2iii—O82—Ce2 | 159.35 (12) |
OW2—Na2—O83 | 138.33 (11) | N8iii—O82—OW2iii | 133.1 (2) |
O52—Na2—O83 | 92.52 (10) | Na2iii—O82—OW2iii | 43.77 (8) |
O82v—Na2—O83 | 51.49 (9) | Ce2—O82—OW2iii | 117.24 (10) |
OW2—Na2—O53 | 83.88 (11) | N8—O83—Na4v | 101.8 (2) |
O52—Na2—O53 | 51.45 (9) | N8—O83—Na2 | 92.5 (2) |
O82v—Na2—O53 | 152.36 (12) | Na4v—O83—Na2 | 151.55 (14) |
O83—Na2—O53 | 137.66 (11) | N8—O83—OW2viii | 128.5 (2) |
OW2—Na2—O42 | 124.33 (11) | Na4v—O83—OW2viii | 43.13 (7) |
O52—Na2—O42 | 73.45 (9) | Na2—O83—OW2viii | 137.23 (10) |
O82v—Na2—O42 | 90.80 (10) | N9i—O91—Na3viii | 112.0 (2) |
O83—Na2—O42 | 79.10 (10) | N9i—O91—Ce1 | 95.72 (19) |
O53—Na2—O42 | 70.37 (10) | Na3viii—O91—Ce1 | 151.77 (12) |
OW2—Na2—O62 | 86.87 (10) | N9i—O91—OW1 | 86.96 (18) |
O52—Na2—O62 | 93.83 (10) | Na3viii—O91—OW1 | 47.85 (7) |
O82v—Na2—O62 | 82.43 (10) | Ce1—O91—OW1 | 132.92 (11) |
O83—Na2—O62 | 72.46 (9) | N9—O92—Ce1 | 98.9 (2) |
O53—Na2—O62 | 124.16 (11) | N9—O92—OW1xii | 103.1 (2) |
O42—Na2—O62 | 148.29 (11) | Ce1—O92—OW1xii | 157.35 (12) |
OW2—Na2—N5 | 105.87 (11) | N9i—O93—Na1vii | 127.1 (2) |
O52—Na2—N5 | 26.29 (8) | N9i—O93—Na3viii | 81.1 (2) |
O82v—Na2—N5 | 157.85 (11) | Na1vii—O93—Na3viii | 146.17 (11) |
O83—Na2—N5 | 115.32 (10) | N9i—O93—OW1 | 87.4 (2) |
O53—Na2—N5 | 25.30 (8) | Na1vii—O93—OW1 | 139.27 (11) |
O42—Na2—N5 | 67.91 (9) | Na3viii—O93—OW1 | 44.24 (7) |
O62—Na2—N5 | 112.22 (10) | N9i—O93—OW1vii | 93.3 (2) |
OW2—Na2—N8 | 114.54 (11) | Na1vii—O93—OW1vii | 47.21 (7) |
O52—Na2—N8 | 117.94 (11) | Na3viii—O93—OW1vii | 163.76 (12) |
O82v—Na2—N8 | 26.28 (8) | OW1—O93—OW1vii | 120.70 (10) |
O83—Na2—N8 | 25.43 (8) | N10—O101—Na1 | 100.6 (2) |
O53—Na2—N8 | 156.49 (11) | N10—O101—Ce2 | 95.18 (19) |
O42—Na2—N8 | 86.71 (10) | Na1—O101—Ce2 | 161.61 (12) |
O62—Na2—N8 | 73.60 (9) | N10—O101—OW1 | 79.1 (2) |
N5—Na2—N8 | 139.51 (11) | Na1—O101—OW1 | 47.70 (7) |
OW2—Na2—O43 | 80.93 (10) | Ce2—O101—OW1 | 127.83 (11) |
O52—Na2—O43 | 111.81 (10) | N10—O102—Ce2 | 97.9 (2) |
O82v—Na2—O43 | 75.13 (10) | N10—O102—OW2viii | 101.0 (2) |
O83—Na2—O43 | 102.18 (11) | Ce2—O102—OW2viii | 161.07 (12) |
O53—Na2—O43 | 77.24 (10) | N10—O102—OW1 | 39.40 (18) |
O42—Na2—O43 | 46.24 (8) | Ce2—O102—OW1 | 101.32 (8) |
O62—Na2—O43 | 154.16 (10) | OW2viii—O102—OW1 | 94.01 (9) |
N5—Na2—O43 | 93.07 (10) | N10—O103—Na1 | 90.0 (2) |
N8—Na2—O43 | 90.85 (10) | N10—O103—OW1 | 90.8 (2) |
OW2—Na2—O63 | 73.18 (11) | Na1—O103—OW1 | 49.41 (8) |
O52—Na2—O63 | 69.55 (9) | N10—O103—OW2viii | 95.2 (2) |
O82v—Na2—O63 | 124.85 (10) | Na1—O103—OW2viii | 167.24 (14) |
O83—Na2—O63 | 111.00 (10) | OW1—O103—OW2viii | 118.72 (13) |
O53—Na2—O63 | 79.57 (9) | Na3viii—OW1—Na1 | 131.82 (12) |
O42—Na2—O63 | 141.88 (10) | Na3viii—OW1—O72vi | 127.92 (12) |
O62—Na2—O63 | 45.24 (8) | Na1—OW1—O72vi | 92.25 (10) |
N5—Na2—O63 | 74.84 (9) | Na3viii—OW1—O92vi | 123.70 (12) |
N8—Na2—O63 | 118.60 (9) | Na1—OW1—O92vi | 91.18 (10) |
O43—Na2—O63 | 146.76 (11) | Na3viii—OW1—O103 | 111.50 (11) |
OW1ix—Na3—O71ix | 96.84 (10) | Na1—OW1—O103 | 60.77 (10) |
OW1ix—Na3—O91ix | 81.50 (10) | O72vi—OW1—O103 | 61.87 (9) |
O71ix—Na3—O91ix | 84.81 (10) | O92vi—OW1—O103 | 122.08 (11) |
OW1ix—Na3—O41 | 120.32 (10) | Na3viii—OW1—O13viii | 54.52 (8) |
O71ix—Na3—O41 | 89.46 (10) | Na1—OW1—O13viii | 165.13 (13) |
O91ix—Na3—O41 | 158.01 (10) | O13viii—OW1—O72vi | 90.70 (10) |
OW1ix—Na3—O11 | 117.80 (10) | O13viii—OW1—O92vi | 76.03 (10) |
O71ix—Na3—O11 | 144.67 (10) | O72vi—OW1—O92vi | 70.85 (9) |
O91ix—Na3—O11 | 93.17 (10) | O103—OW1—O13viii | 132.68 (12) |
O41—Na3—O11 | 79.37 (9) | Na3viii—OW1—O73vi | 169.72 (12) |
OW1ix—Na3—O13 | 77.63 (10) | Na1—OW1—O73vi | 53.68 (8) |
O71ix—Na3—O13 | 155.75 (11) | O72vi—OW1—O73vi | 42.60 (8) |
O91ix—Na3—O13 | 117.09 (11) | O92vi—OW1—O73vi | 60.68 (9) |
O41—Na3—O13 | 73.79 (10) | O103—OW1—O73vi | 62.04 (9) |
O11—Na3—O13 | 50.25 (8) | O13viii—OW1—O73vi | 122.85 (10) |
OW1ix—Na3—O73ix | 144.67 (10) | Na3viii—OW1—O91 | 50.65 (8) |
O71ix—Na3—O73ix | 49.56 (8) | Na1—OW1—O91 | 89.85 (10) |
O91ix—Na3—O73ix | 84.38 (9) | O72vi—OW1—O91 | 177.75 (13) |
O41—Na3—O73ix | 75.82 (9) | O92vi—OW1—O91 | 108.27 (11) |
O11—Na3—O73ix | 95.11 (9) | O103—OW1—O91 | 120.00 (11) |
O13—Na3—O73ix | 137.25 (10) | O13viii—OW1—O91 | 87.10 (9) |
OW1ix—Na3—O43 | 76.85 (9) | O73vi—OW1—O91 | 138.97 (11) |
O71ix—Na3—O43 | 75.62 (10) | Na3viii—OW1—O93 | 66.97 (9) |
O91ix—Na3—O43 | 148.61 (11) | Na1—OW1—O93 | 102.61 (11) |
O41—Na3—O43 | 47.53 (8) | O72vi—OW1—O93 | 137.95 (11) |
O11—Na3—O43 | 116.96 (10) | O92vi—OW1—O93 | 69.71 (9) |
O13—Na3—O43 | 80.13 (10) | O103—OW1—O93 | 157.62 (12) |
O73ix—Na3—O43 | 100.47 (10) | O13viii—OW1—O93 | 66.11 (9) |
OW1ix—Na3—N1 | 99.02 (10) | O73vi—OW1—O93 | 122.25 (11) |
O71ix—Na3—N1 | 160.55 (10) | O91—OW1—O93 | 40.55 (7) |
O91ix—Na3—N1 | 108.60 (10) | Na3viii—OW1—O93vii | 125.75 (11) |
O41—Na3—N1 | 72.82 (9) | Na1—OW1—O93vii | 59.10 (9) |
O11—Na3—N1 | 25.64 (7) | O72vi—OW1—O93vii | 98.37 (10) |
O13—Na3—N1 | 24.81 (7) | O92vi—OW1—O93vii | 41.38 (8) |
O73ix—Na3—N1 | 116.18 (9) | O103—OW1—O93vii | 115.04 (12) |
O43—Na3—N1 | 97.10 (10) | O13viii—OW1—O93vii | 106.04 (11) |
OW1ix—Na3—N7ix | 120.67 (10) | O73vi—OW1—O93vii | 64.13 (9) |
O71ix—Na3—N7ix | 25.03 (8) | O91—OW1—O93vii | 82.01 (9) |
O91ix—Na3—N7ix | 82.12 (9) | O93—OW1—O93vii | 59.30 (10) |
O41—Na3—N7ix | 83.74 (9) | Na4xiv—OW2—Na2 | 138.72 (13) |
O11—Na3—N7ix | 119.72 (9) | Na4xiv—OW2—O102ix | 105.26 (12) |
O13—Na3—N7ix | 156.58 (11) | Na2—OW2—O102ix | 112.72 (11) |
O73ix—Na3—N7ix | 24.67 (8) | Na4xiv—OW2—O61xi | 88.67 (11) |
O43—Na3—N7ix | 89.64 (10) | Na2—OW2—O61xi | 116.17 (13) |
N1—Na3—N7ix | 140.20 (10) | O61xi—OW2—O102ix | 74.44 (10) |
OW1ix—Na3—N4 | 97.93 (9) | Na4xiv—OW2—O103ix | 80.29 (11) |
O71ix—Na3—N4 | 82.97 (9) | Na2—OW2—O103ix | 118.45 (12) |
O91ix—Na3—N4 | 167.61 (10) | O102ix—OW2—O103ix | 41.94 (8) |
O41—Na3—N4 | 24.12 (7) | O61xi—OW2—O103ix | 107.03 (12) |
O11—Na3—N4 | 97.97 (9) | Na4xiv—OW2—O63xi | 55.10 (9) |
O13—Na3—N4 | 74.59 (10) | Na2—OW2—O63xi | 124.42 (13) |
O73ix—Na3—N4 | 89.22 (9) | O102ix—OW2—O63xi | 105.91 (11) |
O43—Na3—N4 | 23.47 (7) | O61xi—OW2—O63xi | 41.10 (7) |
N1—Na3—N4 | 83.75 (9) | O103ix—OW2—O63xi | 117.05 (12) |
N7ix—Na3—N4 | 87.64 (9) | Na4xiv—OW2—O63 | 101.29 (11) |
OW1ix—Na3—O93ix | 68.79 (9) | Na2—OW2—O63 | 61.53 (10) |
O71ix—Na3—O93ix | 127.51 (10) | O102ix—OW2—O63 | 135.61 (12) |
O91ix—Na3—O93ix | 44.22 (8) | O61xi—OW2—O63 | 71.24 (10) |
O41—Na3—O93ix | 142.12 (10) | O103ix—OW2—O63 | 177.54 (12) |
O11—Na3—O93ix | 65.58 (9) | O63xi—OW2—O63 | 62.89 (11) |
O13—Na3—O93ix | 72.92 (9) | Na4xiv—OW2—O22v | 52.61 (9) |
O73ix—Na3—O93ix | 119.55 (9) | Na2—OW2—O22v | 93.67 (11) |
O43—Na3—O93ix | 139.85 (10) | O102ix—OW2—O22v | 118.91 (12) |
N1—Na3—O93ix | 69.36 (9) | O61xi—OW2—O22v | 140.49 (11) |
N7ix—Na3—O93ix | 125.44 (9) | O103ix—OW2—O22v | 76.97 (9) |
N4—Na3—O93ix | 146.84 (9) | O63xi—OW2—O22v | 101.14 (10) |
OW2x—Na4—O51 | 160.57 (14) | O63—OW2—O22v | 105.48 (10) |
OW2x—Na4—O83iii | 92.82 (11) | Na4xiv—OW2—O53 | 160.04 (14) |
O51—Na4—O83iii | 82.33 (10) | Na2—OW2—O53 | 49.97 (8) |
OW2x—Na4—O23ix | 89.67 (11) | O102ix—OW2—O53 | 78.11 (10) |
O51—Na4—O23ix | 95.42 (10) | O61xi—OW2—O53 | 73.10 (10) |
O83iii—Na4—O23ix | 177.48 (11) | O103ix—OW2—O53 | 112.35 (11) |
OW2x—Na4—O22ix | 80.87 (11) | O63xi—OW2—O53 | 104.94 (11) |
O51—Na4—O22ix | 116.60 (11) | O63—OW2—O53 | 65.61 (9) |
O83iii—Na4—O22ix | 129.91 (12) | O22v—OW2—O53 | 143.16 (12) |
O23ix—Na4—O22ix | 50.20 (8) | Na4xiv—OW2—N10ix | 92.92 (11) |
OW2x—Na4—O63ii | 77.99 (11) | Na2—OW2—N10ix | 117.37 (11) |
O51—Na4—O63ii | 82.82 (11) | O102ix—OW2—N10ix | 21.15 (7) |
O83iii—Na4—O63ii | 84.69 (11) | O61xi—OW2—N10ix | 91.02 (10) |
O23ix—Na4—O63ii | 96.19 (11) | O103ix—OW2—N10ix | 20.79 (7) |
O22ix—Na4—O63ii | 140.18 (12) | O63xi—OW2—N10ix | 113.18 (11) |
OW2x—Na4—O81 | 119.88 (12) | O63—OW2—N10ix | 156.76 (12) |
O51—Na4—O81 | 70.49 (10) | O22v—OW2—N10ix | 97.76 (10) |
O83iii—Na4—O81 | 49.08 (8) | O53—OW2—N10ix | 95.41 (10) |
Symmetry codes: (i) −x, y, −z+1/2; (ii) −x+1, y, −z+1/2; (iii) x, −y, z+1/2; (iv) −x+1, −y, −z; (v) x, −y, z−1/2; (vi) x, −y+1, z−1/2; (vii) −x, −y+1, −z; (viii) x, y+1, z; (ix) x, y−1, z; (x) x, −y−1, z+1/2; (xi) −x+1, −y−1, −z; (xii) x, −y+1, z+1/2; (xiii) −x, y+1, −z+1/2; (xiv) x, −y−1, z−1/2. |
Experimental details
Crystal data | |
Chemical formula | Na2Ce(NO3)5·H2O |
Mr | 512.15 |
Crystal system, space group | Monoclinic, P2/c |
Temperature (K) | 293 |
a, b, c (Å) | 21.387 (5), 7.9328 (10), 15.184 (3) |
β (°) | 90.657 (10) |
V (Å3) | 2575.9 (10) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 3.71 |
Crystal size (mm) | 0.25 × 0.23 × 0.13 |
Data collection | |
Diffractometer | Enraf-Nonius CAD4 diffractometer |
Absorption correction | ψ-scan (North et al., 1968) |
Tmin, Tmax | 0.860, 0.999 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 7649, 7469, 4530 |
Rint | 0.013 |
(sin θ/λ)max (Å−1) | 0.703 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.026, 0.062, 1.03 |
No. of reflections | 7469 |
No. of parameters | 434 |
H-atom treatment | H-atom parameters not defined |
Δρmax, Δρmin (e Å−3) | 0.87, −1.85 |
Computer programs: CAD-4 Software (Enraf-Nonius, 1989), CAD-4 Software, MolEN (Fair, 1990), SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), DIAMOND (Brandenburg, 1999), SHELXL97.
Ce1—O11 | 2.623 (3) | Na1—O31v | 2.655 (3) |
Ce1—O11i | 2.623 (3) | Na1—O33v | 2.722 (3) |
Ce1—O12 | 2.611 (3) | Na1—O73vi | 2.576 (3) |
Ce1—O12i | 2.611 (3) | Na1—O93vii | 2.839 (3) |
Ce1—O31 | 2.713 (3) | Na1—O101 | 2.543 (3) |
Ce1—O31i | 2.713 (3) | Na1—O103 | 2.790 (4) |
Ce1—O32 | 2.704 (2) | Na1—OW1 | 2.429 (3) |
Ce1—O32i | 2.704 (2) | Na2—O42 | 2.590 (3) |
Ce1—O91 | 2.646 (3) | Na2—O43 | 2.875 (4) |
Ce1—O91i | 2.646 (3) | Na2—O52 | 2.447 (3) |
Ce1—O92 | 2.578 (3) | Na2—O53 | 2.544 (3) |
Ce1—O92i | 2.578 (3) | Na2—O62 | 2.637 (3) |
Ce2—O21 | 2.721 (3) | Na2—O63 | 2.964 (4) |
Ce2—O22 | 2.744 (3) | Na2—O82v | 2.459 (3) |
Ce2—O32 | 2.667 (2) | Na2—O83 | 2.530 (3) |
Ce2—O33 | 2.722 (3) | Na2—OW2 | 2.395 (3) |
Ce2—O41 | 2.592 (3) | Na3—O11 | 2.535 (3) |
Ce2—O42 | 2.609 (2) | Na3—O13 | 2.585 (3) |
Ce2—O71 | 2.588 (2) | Na3—O41 | 2.510 (3) |
Ce2—O72 | 2.654 (3) | Na3—O43 | 2.839 (3) |
Ce2—O81 | 2.659 (3) | Na3—O71viii | 2.431 (3) |
Ce2—O82 | 2.600 (3) | Na3—O73viii | 2.701 (3) |
Ce2—O101 | 2.616 (3) | Na3—O91viii | 2.455 (3) |
Ce2—O102 | 2.567 (3) | Na3—O93viii | 3.104 (3) |
Ce3—O21 | 2.691 (2) | Na3—OW1viii | 2.351 (3) |
Ce3—O21ii | 2.691 (2) | Na4—O22viii | 2.615 (3) |
Ce3—O23 | 2.681 (3) | Na4—O23viii | 2.509 (3) |
Ce3—O23ii | 2.681 (3) | Na4—O51 | 2.399 (3) |
Ce3—O51 | 2.601 (3) | Na4—O53 | 2.869 (3) |
Ce3—O51ii | 2.601 (3) | Na4—O63ii | 2.678 (4) |
Ce3—O52 | 2.584 (2) | Na4—O81 | 2.756 (3) |
Ce3—O52ii | 2.584 (2) | Na4—O83iii | 2.428 (3) |
Ce3—O61iii | 2.624 (3) | Na4—OW2ix | 2.386 (3) |
Ce3—O61iv | 2.624 (3) | OW1—O13x | 3.099 (4) |
Ce3—O62iii | 2.663 (3) | OW1—O72vi | 2.873 (3) |
Ce3—O62iv | 2.663 (3) | OW1—O92vi | 2.952 (4) |
Na1—O12 | 2.511 (3) | OW2—O61xi | 2.964 (4) |
Na1—O13 | 2.891 (3) | OW2—O102viii | 2.954 (4) |
O13x—OW1—O72vi | 90.70 (10) | O72vi—OW1—O92vi | 70.85 (9) |
O13x—OW1—O92vi | 76.03 (10) | O61xi—OW2—O102viii | 74.44 (10) |
Symmetry codes: (i) −x, y, −z+1/2; (ii) −x+1, y, −z+1/2; (iii) x, −y, z+1/2; (iv) −x+1, −y, −z; (v) x, −y, z−1/2; (vi) x, −y+1, z−1/2; (vii) −x, −y+1, −z; (viii) x, y−1, z; (ix) x, −y−1, z+1/2; (x) x, y+1, z; (xi) −x+1, −y−1, −z. |
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The present structure determination is part of a detailed study of the thermal behaviour of CeIII and CeIV nitrate-based precursors of cerium oxide. The cerium(III) compounds MI2Ce(NO3)5·4H2O, with MI = Rb (Audebrand et al., 1996) or NH4 (Audebrand et al., 1997a), and the similar compound Ag2Ce(NO3)5·H2O (Audebrand et al., 1997b) have been thoroughly investigated. The family is here extended to include a new mixed Na-based precursor, the title compound, (I), Na2Ce(NO3)5·H2O.
Compound (I) was identified from powder X-ray diffraction and pattern indexing suggested isostructural properties with Ag2Ce(NO3)5·H2O, Na2Nd(NO3)5·H2O (Vigdorchik et al., 1990) and Ce(NO3)5(H3O)2·H2O (Guillou et al., 1993). Although the crystals were unstable under ambient conditions, the structure determination has been successful and has confirmed the chemical formula of (I).
The structure of (I) consists of isolated chains parallel to [100] formed by twelve-coordinate Ce polyhedra connected by nitrate groups (Fig. 1), with the alternation Ce1—Ce2—Ce3—Ce2—Ce1. The mean distance between two Ce atoms within a chain is 5.349 (1) Å. The Ce atoms are bonded to six nitrate groups in the form of an irregular icosahedron (Table 1). The mean Ce—O distances [2.65 (5), 2.65 (6) and 2.64 (4) Å for Ce1, Ce2 and Ce3, respectively] are in agreement with the value of 2.65 Å calculated by the bond-valence method (Brown, 1981, 1996).
The Na atoms and the water molecules are located between the chains, with two kinds of alternations of Na atoms parallel to the c axis, Na2—Na4—Na2—Na4 and Na1—Na3—Na1—Na3. The Na atoms are surrounded by eight or nine O atoms, similar to the Ag atoms in Ag2Ce(NO3)5·H2O, whereas the environments are different in Na2Nd(NO3)5·H2O. The Na coordination polyhedra are in the form of a distorted monocapped square antiprism for Na1 and Na2 (Fig. 2a), which is less common than the tricapped trigonal prism generally described for a ninefold coordination. Na4 is eight-coordinate in the shape of a distorted square antiprism. For Na3, the coordination is 8 + 1 and the polyhedron can be described as a square antiprism or a monocapped square antiprism. Indeed, the Na3—O93 bond lengh of 3.104 (3) Å is greater than the other Na—O distances [mean value 2.6 (2) Å, Table 1]. Although such a distance is uncommon, the largest Na—O distance considered as a bond is 3.13 Å, according to Donnay & Allmann (1970). The mean Na—O distances [2.7 (2), 2.6 (2), 2.6 (2) and 2.6 (2) Å for Na1, Na2, Na3 and Na4, respectively] are in acceptable agreement with the calculated values (2.62 and 2.57 Å) using the bond-valence method (Brown, 1981, 1996) for Na bonded to nine or eight O atoms. The distortions of each Na coordination polyhedron have been estimated by the calculation of the mean atomic deviations from the least-squares planes.
In the case of the Na4 square antiprism, the mean atomic deviations from the two planes are 0.1315 and 0.0795 Å. The angle between the two planes is 10.59 (9)°. The distances between Na4 and the two planes are 1.109 (3) and 1.369 (3) Å, which shows that Na4 is located near the centre of the square antiprism. For the Na1, Na2 and Na3 monocapped square antiprisms, the mean atomic deviations from the two planes are 0.1017 and 0.0826, 0.0358 and 0.0911, and 0.0080 and 0.0870 Å, respectively. The angles between the two planes are 15.98 (10), 4.71 (15) and 3.30 (14)°, respectively. As expected, the Na atoms are closer to the lower plane, which is close to the capped ninth O atom [distances 0.517 (2), 1.083 (2) and 1.215 (2) Å for Na1, Na2 and Na3, respectively], than to the upper plane [distances 1.687 (2), 1.724 (2) and 1.762 (2) Å for Na1, Na2 and Na3, respectively]. It can be noted that the equivalent isotropic atomic displacement parameter of Na4 is high [0.0473 (5) Å2]. In fact, its displacement ellipsoid is significantly anisotropic in the direction of the chains of Ce icosahedra (Fig. 2). It is worthwhile noting that the equivalent Na atom in the structure of Na2Nd(NO3)5·H2O and Ag atom in Ag2Ce(NO3)5·H2O also have high equivalent isotropic atomic displacement parameters.
The Na1 and Na4 coordination polyhedra share common vertices with four other polyhedra, whereas the Na2 and Na3 coordination polyhedra share only five vertices. Such connections generate infinite chains in the three crystallographic directions, leading to a three-dimensional network. In the bc plane, this network forms an irregular honeycomb generating tunnels along the a axis, which are filled by the chains of Ce coordination icosahedra. The ten nitrate groups act as bridging ligands. Two of them (N2 and N3) bridge two Ce coordination icosahedra and connect the two icosahedra to a polyhedron (Na4O8 or Na1O9 for N2 and N3, respectively). These nitrate groups (N2 and N3; Fig. 2 b) belong to the class III6b proposed by Leclaire (1979). The nitrate group N10 (class II3c) bridges an icosahedron to the Na1 monocapped antiprism (Fig. 2c). All remaining nitrate groups ensure the connections between an icosahedron and two Na coordination polyhedra, generating the infinite chains of Na polyhedra. They belong either to the class III6b (N1, N4, N5 and N8) or to the class III5 (N6, N7 and N9; Fig. 2 d).
The water molecules, located between the chains of icosahedra, are bonded to the four Na atoms. Although attempts to locate the H atoms failed, it has been possible to distinguish some hydrogen bonds according to the criteria of Baur & Khan (1970). These bonds bridge the Ce coordination polyhedra, and Na atoms and the water molecules contribute significantly to the structural framework.