Tri­aqua­tris(2,6-di­nitro­phenolato)­neodymium(III)

Suh, H.R.; Suh, H.S.; Yun, S.S.; Lee, E.K.; Kang, S.K.

doi:10.1107/S1600536802008267

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Triaquatris(2,6-dinitrophenolato)neodymium(III)

H. R. Suh, H. S. Suh, S. S. Yun, E. K. Lee and S. K. Kang

The title compound, [Nd(C₆H₃N₂O₅)₃(H₂O)₃], has a nine-coordinated system with a slightly distorted tricapped trigonal prismatic coordination geometry. The Nd^III ion is coordinated to three H₂O and by three bidentate 2,6-dinitrophenolate ligands. The Nd-O bond distances are in the range 2.311 (3)-2.730 (3) Å. The Nd-O distances from the nitro groups are 0.2-0.3 Å longer than those from the water molecules and the phenolate groups. The coordinated NO₂ groups are almost coplanar with the benzene rings. The dihedral angles are in the range 6.72 (18)-26.65 (11)° for the coordinated NO₂ groups and 40.3 (2)-67 (1)° for the uncoordinated NO₂ groups.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802008267/ac6003sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536802008267/ac6003Isup2.hkl Contains datablock I

CCDC reference: 189299

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.034
wR factor = 0.077
Data-to-parameter ratio = 13.6

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



PLAT_707  Alert B D...A   Calc    3.072(5), Rep    3.084(4), Dev.      2.40 Sigma
                     OW4  -O11     1.555   2.655


 Alert Level C:



PLAT_213  Alert C Atom O10     has ADP max/min Ratio ...........       3.30 prolate

PLAT_707  Alert C D...A   Calc    2.973(4), Rep    2.979(5), Dev.      1.50 Sigma
                     OW4  -O6      1.555   2.655


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 2 Alert Level C = Please check

Computing details top

Data collection: XSCANS (Bruker, 1996); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I) top

Crystal data top

[Nd(C₆H₃N₂O₅)₃(H₂O)₃]	Z = 2
M_r = 747.6	F(000) = 738
Triclinic, P1	D_x = 1.972 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.6451 (5) Å	Cell parameters from 51 reflections
b = 11.8493 (7) Å	θ = 4.7–12.6°
c = 13.9227 (11) Å	µ = 2.16 mm⁻¹
α = 73.800 (5)°	T = 293 K
β = 74.710 (5)°	Cubic, yellow
γ = 69.236 (5)°	0.40 × 0.30 × 0.20 mm
V = 1258.88 (14) Å³

Data collection top

Bruker P4 diffractometer	R_int = 0.026
2θ/ω scans	θ_max = 27.5°, θ_min = 1.9°
Absorption correction: ψ scan (North et al., 1968)	h = −1→11
T_min = 0.469, T_max = 0.649	k = −14→15
6904 measured reflections	l = −17→18
5757 independent reflections	3 standard reflections every 97 reflections
4661 reflections with I > 2σ(I)	intensity decay: none

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F² > 2σ(F²)] = 0.034	w = 1/[σ²(F_o²) + (0.0273P)² + 0.4061P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.077	(Δ/σ)_max < 0.001
S = 1.06	Δρ_max = 1.61 e Å⁻³
5757 reflections	Δρ_min = −0.78 e Å⁻³
424 parameters

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Nd	0.47885 (3)	0.24023 (2)	0.029077 (16)	0.02773 (7)
OW2	0.4347 (5)	0.4537 (3)	−0.0754 (2)	0.0405 (7)
OW3	0.7371 (4)	0.2741 (4)	0.0358 (3)	0.0480 (9)
OW4	0.6747 (4)	0.0345 (3)	0.0052 (2)	0.0510 (8)
O1	0.3800 (3)	0.3691 (3)	0.1497 (2)	0.0343 (6)
C1	0.2710 (5)	0.3515 (4)	0.2309 (3)	0.0319 (9)
C2	0.1044 (5)	0.3538 (4)	0.2314 (3)	0.0358 (9)
C3	−0.0104 (6)	0.3318 (4)	0.3198 (4)	0.0463 (11)
H3	−0.1188	0.3375	0.3159	0.056*
C4	0.0360 (7)	0.3016 (5)	0.4130 (4)	0.0552 (13)
H4	−0.0398	0.2849	0.4723	0.066*
C5	0.1946 (7)	0.2962 (4)	0.4182 (3)	0.0510 (13)
H5	0.2274	0.2737	0.4811	0.061*
C6	0.3055 (6)	0.3239 (4)	0.3308 (3)	0.0378 (10)
N1	0.0479 (5)	0.3836 (3)	0.1359 (3)	0.0388 (8)
O2	0.1506 (4)	0.3618 (3)	0.0567 (2)	0.0430 (7)
O3	−0.1033 (4)	0.4290 (3)	0.1356 (3)	0.0590 (9)
N2	0.4708 (5)	0.3215 (4)	0.3412 (3)	0.0467 (10)
O4	0.5332 (5)	0.3987 (4)	0.2870 (3)	0.0799 (13)
O5	0.5370 (6)	0.2406 (5)	0.4056 (3)	0.1046 (18)
O6	0.3291 (4)	0.1088 (3)	0.1382 (2)	0.0404 (7)
C7	0.2990 (5)	0.0514 (4)	0.2307 (3)	0.0319 (9)
C8	0.4084 (5)	0.0100 (4)	0.3022 (3)	0.0377 (10)
C9	0.3683 (7)	−0.0533 (4)	0.4008 (3)	0.0482 (12)
H9	0.4438	−0.0782	0.4449	0.058*
C10	0.2180 (7)	−0.0797 (5)	0.4339 (4)	0.0580 (14)
H10	0.1913	−0.1219	0.5001	0.07*
C11	0.1073 (7)	−0.0427 (5)	0.3676 (4)	0.0557 (13)
H11	0.0059	−0.061	0.3884	0.067*
C12	0.1475 (6)	0.0208 (4)	0.2716 (3)	0.0419 (10)
N3	0.5686 (5)	0.0335 (4)	0.2745 (3)	0.0468 (10)
O7	0.5981 (4)	0.1122 (3)	0.1981 (2)	0.0517 (9)
O8	0.6747 (5)	−0.0260 (4)	0.3281 (3)	0.0890 (15)
N4	0.0234 (6)	0.0633 (6)	0.2048 (4)	0.0619 (13)
O9	0.0352 (15)	0.043 (3)	0.1348 (11)	0.111 (11)	0.47 (3)
O9A	−0.0115 (17)	−0.0289 (12)	0.1849 (18)	0.079 (6)	0.53 (3)
O10	−0.111 (2)	0.1584 (19)	0.238 (3)	0.102 (11)	0.43 (3)
O10A	−0.024 (3)	0.1580 (13)	0.1639 (15)	0.081 (7)	0.57 (3)
O11	0.3805 (4)	0.2183 (3)	−0.1017 (2)	0.0400 (7)
C13	0.3669 (5)	0.2753 (4)	−0.1939 (3)	0.0311 (9)
C14	0.4958 (6)	0.3123 (4)	−0.2698 (3)	0.0370 (10)
C15	0.4717 (7)	0.3716 (4)	−0.3694 (3)	0.0476 (12)
H15	0.5602	0.3924	−0.4174	0.057*
C16	0.3198 (7)	0.3992 (5)	−0.3970 (3)	0.0534 (13)
H16	0.3054	0.4374	−0.4635	0.064*
C17	0.1866 (7)	0.3696 (4)	−0.3242 (4)	0.0495 (12)
H17	0.0809	0.3914	−0.3408	0.059*
C18	0.2132 (6)	0.3085 (4)	−0.2287 (3)	0.0357 (9)
N5	0.6578 (5)	0.2921 (4)	−0.2459 (3)	0.0466 (10)
O12	0.6827 (4)	0.2511 (3)	−0.1579 (2)	0.0503 (8)
O13	0.7696 (5)	0.3176 (4)	−0.3162 (3)	0.0746 (12)
N6	0.0700 (5)	0.2838 (4)	−0.1538 (3)	0.0413 (9)
O14	0.0842 (5)	0.1831 (3)	−0.0985 (3)	0.0674 (11)
O15	−0.0617 (4)	0.3680 (3)	−0.1469 (3)	0.0614 (10)
H18	0.343 (10)	0.504 (7)	−0.081 (6)	0.14 (4)*
H19	0.508 (9)	0.499 (7)	−0.109 (5)	0.12 (3)*
H20	0.798 (7)	0.227 (5)	0.078 (4)	0.07 (2)*
H21	0.813 (9)	0.267 (7)	−0.013 (5)	0.11 (3)*
H22	0.6731	−0.0070	−0.0360	0.109 (15)*
H23	0.6594	−0.0130	0.0706	0.107 (14)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nd	0.02648 (11)	0.03081 (12)	0.02714 (11)	−0.01243 (8)	−0.00729 (8)	−0.00079 (8)
OW2	0.045 (2)	0.0330 (16)	0.0449 (18)	−0.0194 (16)	−0.0144 (16)	0.0057 (14)
OW3	0.0330 (19)	0.067 (2)	0.048 (2)	−0.0238 (18)	−0.0123 (18)	−0.0024 (19)
OW4	0.051 (2)	0.0364 (17)	0.057 (2)	−0.0049 (16)	−0.0094 (17)	−0.0076 (15)
O1	0.0320 (15)	0.0431 (16)	0.0297 (14)	−0.0164 (13)	−0.0040 (12)	−0.0054 (12)
C1	0.035 (2)	0.030 (2)	0.032 (2)	−0.0096 (18)	−0.0078 (18)	−0.0071 (17)
C2	0.033 (2)	0.033 (2)	0.039 (2)	−0.0121 (18)	−0.0058 (19)	−0.0019 (18)
C3	0.038 (3)	0.044 (3)	0.055 (3)	−0.018 (2)	0.003 (2)	−0.012 (2)
C4	0.061 (3)	0.062 (3)	0.041 (3)	−0.032 (3)	0.014 (2)	−0.013 (2)
C5	0.070 (4)	0.054 (3)	0.030 (2)	−0.027 (3)	−0.005 (2)	−0.003 (2)
C6	0.042 (3)	0.040 (2)	0.032 (2)	−0.013 (2)	−0.0070 (19)	−0.0062 (18)
N1	0.032 (2)	0.0325 (19)	0.052 (2)	−0.0100 (16)	−0.0167 (18)	0.0004 (17)
O2	0.0417 (18)	0.0497 (19)	0.0366 (16)	−0.0141 (15)	−0.0126 (15)	−0.0019 (14)
O3	0.0309 (18)	0.063 (2)	0.077 (3)	−0.0092 (16)	−0.0204 (18)	−0.0010 (19)
N2	0.051 (2)	0.057 (3)	0.032 (2)	−0.013 (2)	−0.0164 (19)	−0.0048 (18)
O4	0.087 (3)	0.092 (3)	0.083 (3)	−0.059 (3)	−0.045 (3)	0.015 (2)
O5	0.078 (3)	0.144 (4)	0.070 (3)	−0.039 (3)	−0.045 (3)	0.050 (3)
O6	0.0413 (18)	0.0511 (18)	0.0295 (15)	−0.0247 (15)	−0.0120 (13)	0.0095 (13)
C7	0.032 (2)	0.029 (2)	0.031 (2)	−0.0109 (17)	−0.0048 (17)	0.0005 (16)
C8	0.035 (2)	0.037 (2)	0.037 (2)	−0.0134 (19)	−0.0064 (19)	0.0024 (18)
C9	0.059 (3)	0.043 (3)	0.037 (2)	−0.017 (2)	−0.014 (2)	0.006 (2)
C10	0.066 (4)	0.063 (3)	0.035 (2)	−0.033 (3)	0.002 (3)	0.011 (2)
C11	0.050 (3)	0.058 (3)	0.054 (3)	−0.031 (3)	−0.001 (3)	0.008 (2)
C12	0.039 (3)	0.042 (2)	0.041 (2)	−0.017 (2)	−0.008 (2)	0.004 (2)
N3	0.042 (2)	0.053 (2)	0.043 (2)	−0.0176 (19)	−0.0180 (19)	0.0070 (19)
O7	0.046 (2)	0.065 (2)	0.0438 (18)	−0.0307 (17)	−0.0169 (16)	0.0162 (16)
O8	0.062 (3)	0.119 (4)	0.076 (3)	−0.041 (3)	−0.045 (2)	0.044 (3)
N4	0.037 (3)	0.086 (4)	0.061 (3)	−0.034 (3)	−0.016 (2)	0.016 (3)
O9	0.049 (6)	0.22 (3)	0.047 (7)	−0.022 (10)	−0.009 (5)	−0.022 (11)
O9A	0.061 (7)	0.073 (7)	0.128 (14)	−0.010 (5)	−0.031 (8)	−0.058 (8)
O10	0.033 (7)	0.082 (10)	0.22 (3)	0.010 (6)	−0.049 (12)	−0.095 (13)
O10A	0.080 (12)	0.063 (7)	0.117 (12)	−0.046 (8)	−0.073 (10)	0.040 (7)
O11	0.0473 (19)	0.0528 (18)	0.0283 (15)	−0.0266 (15)	−0.0096 (14)	−0.0038 (13)
C13	0.037 (2)	0.031 (2)	0.029 (2)	−0.0118 (18)	−0.0070 (18)	−0.0086 (16)
C14	0.044 (3)	0.038 (2)	0.033 (2)	−0.015 (2)	−0.0059 (19)	−0.0107 (18)
C15	0.061 (3)	0.049 (3)	0.032 (2)	−0.024 (2)	0.000 (2)	−0.006 (2)
C16	0.074 (4)	0.058 (3)	0.033 (2)	−0.029 (3)	−0.020 (3)	0.003 (2)
C17	0.058 (3)	0.049 (3)	0.047 (3)	−0.018 (2)	−0.020 (2)	−0.004 (2)
C18	0.042 (2)	0.037 (2)	0.034 (2)	−0.017 (2)	−0.0096 (19)	−0.0058 (18)
N5	0.043 (2)	0.050 (2)	0.048 (2)	−0.020 (2)	−0.0010 (19)	−0.0124 (19)
O12	0.0361 (18)	0.067 (2)	0.0467 (19)	−0.0181 (16)	−0.0071 (15)	−0.0076 (17)
O13	0.053 (2)	0.116 (4)	0.058 (2)	−0.048 (2)	0.0115 (19)	−0.012 (2)
N6	0.037 (2)	0.043 (2)	0.048 (2)	−0.0171 (18)	−0.0138 (18)	−0.0036 (18)
O14	0.052 (2)	0.050 (2)	0.086 (3)	−0.0230 (18)	−0.017 (2)	0.022 (2)
O15	0.040 (2)	0.050 (2)	0.088 (3)	−0.0151 (17)	−0.008 (2)	−0.006 (2)

Geometric parameters (Å, º) top

Nd—O11	2.311 (3)	C8—C9	1.388 (6)
Nd—O6	2.341 (3)	C8—N3	1.442 (6)
Nd—O1	2.372 (3)	C9—C10	1.375 (7)
Nd—OW3	2.433 (3)	C9—H9	0.93
Nd—OW4	2.480 (3)	C10—C11	1.380 (7)
Nd—OW2	2.493 (3)	C10—H10	0.93
Nd—O7	2.661 (3)	C11—C12	1.361 (6)
Nd—O2	2.667 (3)	C11—H11	0.93
Nd—O12	2.730 (3)	C12—N4	1.467 (6)
OW2—H18	0.82 (8)	N3—O8	1.226 (5)
OW2—H19	0.93 (8)	N3—O7	1.240 (5)
OW3—H20	0.84 (6)	N4—O9	1.036 (15)
OW3—H21	0.81 (7)	N4—O10A	1.091 (11)
OW4—H22	0.865	N4—O9A	1.345 (12)
OW4—H23	0.937	N4—O10	1.383 (14)
O1—C1	1.287 (5)	O9—O9A	1.072 (19)
C1—C6	1.424 (5)	O9—O10A	1.40 (4)
C1—C2	1.429 (6)	O10—O10A	1.11 (2)
C2—C3	1.388 (6)	O11—C13	1.287 (5)
C2—N1	1.446 (5)	C13—C14	1.420 (6)
C3—C4	1.375 (7)	C13—C18	1.420 (6)
C3—H3	0.93	C14—C15	1.401 (6)
C4—C5	1.370 (7)	C14—N5	1.447 (6)
C4—H4	0.93	C15—C16	1.367 (7)
C5—C6	1.376 (6)	C15—H15	0.93
C5—H5	0.93	C16—C17	1.396 (7)
C6—N2	1.463 (6)	C16—H16	0.93
N1—O3	1.226 (4)	C17—C18	1.361 (6)
N1—O2	1.245 (4)	C17—H17	0.93
N2—O4	1.203 (5)	C18—N6	1.453 (5)
N2—O5	1.205 (5)	N5—O12	1.232 (5)
O6—C7	1.284 (4)	N5—O13	1.236 (5)
C7—C12	1.414 (6)	N6—O14	1.211 (5)
C7—C8	1.422 (6)	N6—O15	1.222 (5)

O11—Nd—O6	86.95 (10)	O3—N1—O2	121.3 (4)
O11—Nd—O1	136.42 (10)	O3—N1—C2	118.1 (4)
O6—Nd—O1	89.46 (10)	O2—N1—C2	120.6 (3)
O11—Nd—OW3	132.53 (12)	N1—O2—Nd	130.5 (2)
O6—Nd—OW3	131.80 (12)	O4—N2—O5	123.4 (5)
O1—Nd—OW3	78.57 (12)	O4—N2—C6	119.7 (4)
O11—Nd—OW4	80.95 (11)	O5—N2—C6	116.9 (4)
O6—Nd—OW4	78.21 (11)	C7—O6—Nd	143.6 (3)
O1—Nd—OW4	140.36 (10)	O6—C7—C12	121.5 (4)
OW3—Nd—OW4	82.11 (12)	O6—C7—C8	126.0 (4)
O11—Nd—OW2	80.82 (11)	C12—C7—C8	112.4 (4)
O6—Nd—OW2	141.34 (12)	C9—C8—C7	122.9 (4)
O1—Nd—OW2	75.33 (10)	C9—C8—N3	116.6 (4)
OW3—Nd—OW2	80.40 (13)	C7—C8—N3	120.5 (4)
OW4—Nd—OW2	134.62 (12)	C10—C9—C8	120.6 (5)
O11—Nd—O7	141.73 (11)	C10—C9—H9	119.7
O6—Nd—O7	64.57 (10)	C8—C9—H9	119.7
O1—Nd—O7	71.63 (10)	C9—C10—C11	119.1 (4)
OW3—Nd—O7	67.34 (12)	C9—C10—H10	120.4
OW4—Nd—O7	69.04 (11)	C11—C10—H10	120.4
OW2—Nd—O7	137.35 (11)	C12—C11—C10	119.5 (5)
O11—Nd—O2	74.18 (10)	C12—C11—H11	120.3
O6—Nd—O2	70.41 (10)	C10—C11—H11	120.3
O1—Nd—O2	63.80 (9)	C11—C12—C7	125.4 (4)
OW3—Nd—O2	137.03 (11)	C11—C12—N4	117.9 (4)
OW4—Nd—O2	140.51 (11)	C7—C12—N4	116.6 (4)
OW2—Nd—O2	70.99 (11)	O8—N3—O7	120.9 (4)
O7—Nd—O2	115.25 (10)	O8—N3—C8	118.5 (4)
O11—Nd—O12	62.96 (10)	O7—N3—C8	120.6 (4)
O6—Nd—O12	137.18 (10)	N3—O7—Nd	139.8 (3)
O1—Nd—O12	133.36 (10)	O10A—N4—O9A	120.5 (10)
OW3—Nd—O12	69.57 (12)	O9—N4—O10	120.3 (15)
OW4—Nd—O12	68.03 (11)	O9A—N4—O10	117.5 (9)
OW2—Nd—O12	66.65 (11)	O9—N4—C12	129.2 (10)
O7—Nd—O12	121.84 (10)	O10A—N4—C12	125.3 (7)
O2—Nd—O12	122.88 (9)	O9A—N4—C12	113.6 (7)
Nd—OW2—H18	125 (6)	O10—N4—C12	109.4 (10)
Nd—OW2—H19	132 (4)	C13—O11—Nd	136.7 (3)
H18—OW2—H19	103 (6)	O11—C13—C14	125.8 (4)
Nd—OW3—H20	121 (4)	O11—C13—C18	121.0 (4)
Nd—OW3—H21	118 (5)	C14—C13—C18	113.2 (4)
H20—OW3—H21	94 (6)	C15—C14—C13	122.2 (4)
Nd—OW4—H22	126.5	C15—C14—N5	117.2 (4)
Nd—OW4—H23	102.0	C13—C14—N5	120.6 (4)
H22—OW4—H23	106.2	C16—C15—C14	120.9 (5)
C1—O1—Nd	122.7 (2)	C16—C15—H15	119.5
O1—C1—C6	123.3 (4)	C14—C15—H15	119.5
O1—C1—C2	124.3 (4)	C15—C16—C17	119.3 (4)
C6—C1—C2	112.4 (4)	C15—C16—H16	120.4
C3—C2—C1	123.5 (4)	C17—C16—H16	120.4
C3—C2—N1	117.1 (4)	C18—C17—C16	119.2 (5)
C1—C2—N1	119.3 (4)	C18—C17—H17	120.4
C4—C3—C2	120.0 (5)	C16—C17—H17	120.4
C4—C3—H3	120	C17—C18—C13	125.2 (4)
C2—C3—H3	120	C17—C18—N6	117.6 (4)
C5—C4—C3	119.6 (5)	C13—C18—N6	117.0 (4)
C5—C4—H4	120.2	O12—N5—O13	121.2 (4)
C3—C4—H4	120.2	O12—N5—C14	120.7 (4)
C4—C5—C6	120.3 (5)	O13—N5—C14	118.0 (4)
C4—C5—H5	119.9	N5—O12—Nd	134.3 (3)
C6—C5—H5	119.9	O14—N6—O15	121.7 (4)
C5—C6—C1	124.0 (4)	O14—N6—C18	120.1 (4)
C5—C6—N2	117.9 (4)	O15—N6—C18	118.1 (4)
C1—C6—N2	118.1 (4)

O11—Nd—O1—C1	78.8 (3)	C9—C8—N3—O8	16.8 (7)
O6—Nd—O1—C1	−6.2 (3)	C7—C8—N3—O8	−163.6 (5)
OW3—Nd—O1—C1	−139.2 (3)	C9—C8—N3—O7	−163.3 (4)
OW4—Nd—O1—C1	−76.8 (3)	C7—C8—N3—O7	16.3 (7)
OW2—Nd—O1—C1	137.9 (3)	O8—N3—O7—Nd	163.5 (4)
O7—Nd—O1—C1	−69.5 (3)	C8—N3—O7—Nd	−16.4 (7)
O2—Nd—O1—C1	62.2 (3)	O11—Nd—O7—N3	−44.1 (6)
O12—Nd—O1—C1	173.7 (3)	O6—Nd—O7—N3	1.7 (5)
Nd—O1—C1—C6	117.5 (4)	O1—Nd—O7—N3	100.2 (5)
Nd—O1—C1—C2	−60.6 (5)	OW3—Nd—O7—N3	−174.9 (5)
O1—C1—C2—C3	178.4 (4)	OW4—Nd—O7—N3	−84.8 (5)
C6—C1—C2—C3	0.1 (6)	OW2—Nd—O7—N3	141.2 (5)
O1—C1—C2—N1	−3.3 (6)	O2—Nd—O7—N3	52.3 (5)
C6—C1—C2—N1	178.4 (4)	O12—Nd—O7—N3	−129.6 (5)
C1—C2—C3—C4	−2.4 (7)	C11—C12—N4—O9	−121 (3)
N1—C2—C3—C4	179.3 (4)	C7—C12—N4—O9	60 (3)
C2—C3—C4—C5	1.5 (7)	C11—C12—N4—O10A	126.9 (18)
C3—C4—C5—C6	1.7 (8)	C7—C12—N4—O10A	−52.1 (19)
C4—C5—C6—C1	−4.2 (7)	C11—C12—N4—O9A	−62.5 (12)
C4—C5—C6—N2	177.6 (5)	C7—C12—N4—O9A	118.5 (12)
O1—C1—C6—C5	−175.1 (4)	C11—C12—N4—O10	71.0 (17)
C2—C1—C6—C5	3.2 (6)	C7—C12—N4—O10	−108.0 (16)
O1—C1—C6—N2	3.1 (6)	C12—N4—O9—O10A	−130.3 (19)
C2—C1—C6—N2	−178.6 (4)	C12—N4—O10A—O9	133.5 (16)
C3—C2—N1—O3	24.8 (6)	O6—Nd—O11—C13	163.1 (4)
C1—C2—N1—O3	−153.6 (4)	O1—Nd—O11—C13	77.1 (4)
C3—C2—N1—O2	−154.2 (4)	OW3—Nd—O11—C13	−47.9 (5)
C1—C2—N1—O2	27.4 (6)	OW4—Nd—O11—C13	−118.4 (4)
O3—N1—O2—Nd	−171.3 (3)	OW2—Nd—O11—C13	19.9 (4)
C2—N1—O2—Nd	7.6 (5)	O7—Nd—O11—C13	−156.5 (4)
O11—Nd—O2—N1	152.0 (4)	O2—Nd—O11—C13	92.6 (4)
O6—Nd—O2—N1	59.6 (3)	O12—Nd—O11—C13	−48.5 (4)
O1—Nd—O2—N1	−39.9 (3)	Nd—O11—C13—C14	48.5 (6)
OW3—Nd—O2—N1	−71.4 (4)	Nd—O11—C13—C18	−130.9 (4)
OW4—Nd—O2—N1	98.9 (4)	O11—C13—C14—C15	178.5 (4)
OW2—Nd—O2—N1	−122.5 (3)	C18—C13—C14—C15	−2.1 (6)
O7—Nd—O2—N1	11.8 (4)	O11—C13—C14—N5	−2.9 (6)
O12—Nd—O2—N1	−166.3 (3)	C18—C13—C14—N5	176.5 (4)
C5—C6—N2—O4	−140.6 (5)	C13—C14—C15—C16	1.7 (7)
C1—C6—N2—O4	41.1 (6)	N5—C14—C15—C16	−177.0 (4)
C5—C6—N2—O5	39.0 (7)	C14—C15—C16—C17	1.1 (7)
C1—C6—N2—O5	−139.4 (5)	C15—C16—C17—C18	−3.2 (7)
O11—Nd—O6—C7	175.5 (5)	C16—C17—C18—C13	2.7 (7)
O1—Nd—O6—C7	−48.0 (5)	C16—C17—C18—N6	177.5 (4)
OW3—Nd—O6—C7	26.1 (5)	O11—C13—C18—C17	179.3 (4)
OW4—Nd—O6—C7	94.1 (5)	C14—C13—C18—C17	−0.1 (6)
OW2—Nd—O6—C7	−113.3 (5)	O11—C13—C18—N6	4.6 (6)
O7—Nd—O6—C7	21.9 (4)	C14—C13—C18—N6	−174.9 (3)
O2—Nd—O6—C7	−110.2 (5)	C15—C14—N5—O12	173.2 (4)
O12—Nd—O6—C7	132.1 (4)	C13—C14—N5—O12	−5.5 (6)
Nd—O6—C7—C12	153.7 (4)	C15—C14—N5—O13	−6.5 (6)
Nd—O6—C7—C8	−27.3 (7)	C13—C14—N5—O13	174.8 (4)
O6—C7—C8—C9	−179.0 (4)	O13—N5—O12—Nd	159.1 (3)
C12—C7—C8—C9	0.1 (6)	C14—N5—O12—Nd	−20.6 (6)
O6—C7—C8—N3	1.4 (7)	O11—Nd—O12—N5	35.5 (4)
C12—C7—C8—N3	−179.5 (4)	O6—Nd—O12—N5	85.8 (4)
C7—C8—C9—C10	0.3 (7)	O1—Nd—O12—N5	−94.1 (4)
N3—C8—C9—C10	179.9 (5)	OW3—Nd—O12—N5	−144.1 (4)
C8—C9—C10—C11	0.2 (8)	OW4—Nd—O12—N5	126.4 (4)
C9—C10—C11—C12	−1.1 (8)	OW2—Nd—O12—N5	−56.0 (4)
C10—C11—C12—C7	1.6 (8)	O7—Nd—O12—N5	171.6 (4)
C10—C11—C12—N4	−177.3 (5)	O2—Nd—O12—N5	−10.5 (4)
O6—C7—C12—C11	178.1 (5)	C17—C18—N6—O14	135.2 (5)
C8—C7—C12—C11	−1.0 (7)	C13—C18—N6—O14	−49.7 (6)
O6—C7—C12—N4	−3.0 (7)	C17—C18—N6—O15	−46.8 (6)
C8—C7—C12—N4	177.9 (4)	C13—C18—N6—O15	128.4 (4)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
OW2—H18···O3ⁱ	0.82 (8)	2.19 (8)	2.939 (5)	152 (7)
OW2—H19···O1ⁱⁱ	0.93 (8)	2.00 (8)	2.889 (4)	161 (6)
OW2—H19···O4ⁱⁱ	0.93 (8)	2.49 (7)	2.976 (5)	113 (5)
OW3—H20···O10ⁱⁱⁱ	0.84 (6)	2.39 (7)	3.17 (3)	155 (5)
OW3—H20···O9ⁱⁱⁱ	0.84 (6)	2.51 (6)	3.28 (2)	154 (5)
OW3—H21···O15ⁱⁱⁱ	0.81 (7)	2.17 (7)	2.862 (5)	144 (7)
OW3—H21···O14ⁱⁱⁱ	0.81 (7)	2.33 (7)	3.088 (5)	156 (7)
OW3—H21···N6ⁱⁱⁱ	0.81 (7)	2.57 (7)	3.365 (5)	166 (7)
OW4—H22···O6^iv	0.865	2.115 (3)	2.979 (5)	179.0 (2)
OW4—H23···O14^iv	0.937	2.445 (4)	2.908 (5)	110.5 (2)
OW4—H23···O11^iv	0.937	2.483 (3)	3.084 (4)	122.0 (2)

Symmetry codes: (i) −x, −y+1, −z; (ii) −x+1, −y+1, −z; (iii) x+1, y, z; (iv) −x+1, −y, −z.

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