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The asymmetric unit of the title compound, (Him)2[Nd(NO3)5H2O] (Him is 1H-imidazolium, C3H5N2), contains one [Nd(NO3)5H2O]2− anion and two imdidazolium cations. Nd is coordinated by 11 O atoms. N—H...O and O—H...O hydrogen-bond inter­actions link cations and anions, forming a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806010373/jh2003sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806010373/jh2003Isup2.hkl
Contains datablock I

CCDC reference: 605104

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.017
  • wR factor = 0.042
  • Data-to-parameter ratio = 15.6

checkCIF/PLATON results

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Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Nd1 - O2 .. 14.58 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Nd1 - O5 .. 10.27 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Nd1 - O7 .. 14.42 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Nd1 - O9 .. 10.64 su
Alert level C PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Nd1 - O1 .. 9.30 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Nd1 - O3 .. 9.51 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Nd1 - O4 .. 7.79 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Nd1 - O6 .. 8.19 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Nd1 - O8 .. 8.74 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Nd1 - O10 .. 9.23 su PLAT432_ALERT_2_C Short Inter X...Y Contact O15 .. N1 .. 2.86 Ang.
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXTL (Bruker, 1997); program(s) used to refine structure: SHELXTL (Bruker, 1997); molecular graphics: ORTEP-III (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 1999); software used to prepare material for publication: SHELXTL (Bruker, 1997).

Diimidazolium Neodymium Pentakis(nitrate(V)) Hydrate top
Crystal data top
[(C3H5N2)2Nd(NO3)5(H2O)]Z = 2
Mr = 610.49F(000) = 598
Triclinic, P1Dx = 2.162 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.3817 (15) ÅCell parameters from 4652 reflections
b = 7.8831 (16) Åθ = 1.1–28.3°
c = 18.073 (4) ŵ = 2.87 mm1
α = 89.37 (3)°T = 293 K
β = 89.49 (3)°Block, pink
γ = 63.12 (3)°0.20 × 0.18 × 0.15 mm
V = 938.0 (4) Å3
Data collection top
Bruker AXS Apex CCD
diffractometer
4652 independent reflections
Radiation source: fine-focus sealed tube4530 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
ω scanθmax = 28.3°, θmin = 1.1°
Absorption correction: multi-scan
(SADABS in SAINT; Bruker, 1998)
h = 99
Tmin = 0.56, Tmax = 0.65k = 1010
12985 measured reflectionsl = 2424
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.017H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.042 w = 1/[σ2(Fo2) + (0.0177P)2 + 0.3143P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.003
4652 reflectionsΔρmax = 0.55 e Å3
298 parametersΔρmin = 0.46 e Å3
0 restraintsExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0174 (5)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nd10.477860 (12)1.002765 (11)0.248957 (4)0.01891 (4)
O10.6326 (2)1.14471 (19)0.15480 (7)0.0277 (3)
O20.7173 (2)1.16715 (19)0.26625 (7)0.0276 (3)
O30.5697 (2)0.80664 (19)0.12951 (7)0.0274 (3)
O40.2969 (2)1.07185 (18)0.11996 (7)0.0287 (3)
O50.74319 (19)0.85031 (17)0.35118 (7)0.0256 (3)
O60.85675 (19)0.75881 (19)0.24099 (7)0.0259 (3)
O70.3958 (2)1.21289 (19)0.36785 (8)0.0279 (3)
O80.2980 (3)0.9942 (2)0.36881 (8)0.0387 (3)
O90.5429 (2)0.66103 (18)0.27963 (7)0.0291 (3)
O100.2528 (2)0.83721 (19)0.22935 (8)0.0285 (3)
O110.8358 (2)1.2693 (2)0.17505 (8)0.0379 (3)
O120.3929 (2)0.8743 (2)0.02826 (8)0.0396 (3)
O131.0380 (2)0.6089 (2)0.33600 (8)0.0405 (4)
O140.2445 (3)1.1724 (3)0.46481 (9)0.0571 (5)
O150.3675 (2)0.53176 (19)0.23114 (9)0.0364 (3)
O160.1573 (2)1.2929 (2)0.24178 (9)0.0365 (3)
N10.7317 (2)1.1955 (2)0.19868 (8)0.0230 (3)
N20.4196 (2)0.9160 (2)0.09039 (8)0.0249 (3)
N30.8838 (2)0.7378 (2)0.30978 (8)0.0239 (3)
N40.3111 (3)1.1278 (2)0.40232 (9)0.0311 (3)
N50.3866 (2)0.6724 (2)0.24690 (8)0.0245 (3)
N60.9749 (3)0.2666 (2)1.01246 (9)0.0297 (3)
H61.04100.20561.05090.036*
N70.8879 (3)0.3409 (3)0.90047 (9)0.0368 (4)
H70.88750.33670.85290.044*
N80.7331 (3)0.3535 (3)0.40304 (10)0.0405 (4)
H80.71740.35530.35590.049*
N90.7574 (3)0.4412 (3)0.51215 (11)0.0446 (5)
H90.76190.50760.54890.054*
C11.0245 (3)0.2116 (3)0.94368 (11)0.0323 (4)
H11.13600.10120.92830.039*
C20.8017 (3)0.4359 (3)1.01335 (12)0.0324 (4)
H20.73500.50511.05500.039*
C30.7468 (3)0.4829 (3)0.94256 (13)0.0352 (4)
H30.63480.59080.92550.042*
C40.7269 (4)0.4968 (3)0.44279 (13)0.0394 (5)
H40.70490.61540.42460.047*
C50.7677 (3)0.2053 (3)0.44806 (14)0.0421 (5)
H50.78000.08750.43390.050*
C60.7811 (4)0.2575 (3)0.51593 (12)0.0417 (5)
H6A0.80260.18400.55860.050*
H1W0.130 (4)1.386 (4)0.2669 (15)0.051 (8)*
H2W0.060 (5)1.293 (4)0.2236 (15)0.049 (8)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nd10.01917 (6)0.01735 (6)0.01804 (6)0.00632 (4)0.00079 (3)0.00130 (3)
O10.0334 (7)0.0330 (7)0.0207 (6)0.0184 (6)0.0038 (5)0.0009 (5)
O20.0380 (7)0.0281 (7)0.0179 (6)0.0160 (6)0.0017 (5)0.0002 (5)
O30.0253 (6)0.0264 (6)0.0240 (6)0.0058 (5)0.0038 (5)0.0026 (5)
O40.0281 (6)0.0259 (6)0.0250 (6)0.0060 (5)0.0042 (5)0.0013 (5)
O50.0278 (6)0.0224 (6)0.0205 (6)0.0059 (5)0.0004 (5)0.0035 (5)
O60.0236 (6)0.0305 (7)0.0185 (6)0.0079 (5)0.0011 (5)0.0028 (5)
O70.0288 (6)0.0276 (7)0.0291 (7)0.0141 (5)0.0002 (5)0.0019 (5)
O80.0549 (9)0.0365 (8)0.0346 (8)0.0292 (7)0.0167 (7)0.0144 (6)
O90.0298 (7)0.0270 (6)0.0311 (7)0.0132 (5)0.0095 (5)0.0028 (5)
O100.0250 (6)0.0237 (6)0.0350 (7)0.0093 (5)0.0037 (5)0.0005 (5)
O110.0398 (8)0.0554 (9)0.0318 (7)0.0334 (7)0.0018 (6)0.0058 (6)
O120.0490 (9)0.0416 (8)0.0242 (7)0.0165 (7)0.0097 (6)0.0064 (6)
O130.0309 (7)0.0368 (8)0.0320 (7)0.0042 (6)0.0105 (6)0.0004 (6)
O140.0817 (14)0.0691 (12)0.0367 (9)0.0483 (11)0.0307 (9)0.0279 (8)
O150.0386 (8)0.0267 (7)0.0496 (9)0.0198 (6)0.0036 (6)0.0030 (6)
O160.0249 (7)0.0257 (7)0.0503 (9)0.0035 (6)0.0105 (6)0.0142 (6)
N10.0220 (7)0.0240 (7)0.0214 (7)0.0089 (6)0.0010 (5)0.0001 (5)
N20.0266 (7)0.0266 (7)0.0221 (7)0.0126 (6)0.0020 (6)0.0013 (6)
N30.0235 (7)0.0223 (7)0.0219 (7)0.0069 (6)0.0025 (5)0.0025 (5)
N40.0336 (8)0.0311 (8)0.0292 (8)0.0152 (7)0.0076 (6)0.0084 (6)
N50.0260 (7)0.0239 (7)0.0246 (7)0.0121 (6)0.0005 (6)0.0009 (6)
N60.0319 (8)0.0298 (8)0.0250 (8)0.0117 (7)0.0050 (6)0.0017 (6)
N70.0408 (10)0.0500 (11)0.0215 (8)0.0222 (8)0.0027 (7)0.0008 (7)
N80.0456 (11)0.0536 (11)0.0245 (8)0.0240 (9)0.0032 (7)0.0047 (8)
N90.0558 (12)0.0460 (11)0.0335 (10)0.0240 (10)0.0047 (8)0.0103 (8)
C10.0282 (9)0.0346 (10)0.0316 (10)0.0118 (8)0.0025 (7)0.0064 (8)
C20.0363 (10)0.0278 (9)0.0298 (10)0.0115 (8)0.0052 (8)0.0036 (8)
C30.0309 (10)0.0321 (10)0.0392 (11)0.0112 (8)0.0069 (8)0.0061 (8)
C40.0493 (13)0.0377 (11)0.0364 (11)0.0245 (10)0.0008 (9)0.0039 (9)
C50.0357 (11)0.0301 (10)0.0611 (14)0.0152 (9)0.0036 (10)0.0060 (10)
C60.0418 (12)0.0386 (11)0.0388 (12)0.0133 (9)0.0030 (9)0.0159 (9)
Geometric parameters (Å, º) top
Nd1—O162.4397 (18)O14—N41.218 (2)
Nd1—O82.5468 (16)O15—N51.216 (2)
Nd1—O12.5560 (15)O16—H1W0.81 (3)
Nd1—O102.5633 (14)O16—H2W0.79 (3)
Nd1—O52.5652 (16)N6—C11.314 (3)
Nd1—O92.5685 (14)N6—C21.369 (3)
Nd1—O32.5709 (16)N6—H60.8600
Nd1—O62.5839 (17)N7—C11.317 (3)
Nd1—O72.6221 (16)N7—C31.366 (3)
Nd1—O42.6242 (15)N7—H70.8600
Nd1—O22.6442 (15)N8—C41.329 (3)
Nd1—N52.9710 (16)N8—C51.343 (3)
O1—N11.2675 (19)N8—H80.8600
O2—N11.2515 (19)N9—C41.311 (3)
O3—N21.268 (2)N9—C61.378 (3)
O4—N21.271 (2)N9—H90.8600
O5—N31.262 (2)C1—H10.9300
O6—N31.2582 (19)C2—C31.342 (3)
O7—N41.262 (2)C2—H20.9300
O8—N41.262 (2)C3—H30.9300
O9—N51.267 (2)C4—H40.9300
O10—N51.265 (2)C5—C61.317 (3)
O11—N11.2258 (19)C5—H50.9300
O12—N21.216 (2)C6—H6A0.9300
O13—N31.227 (2)
O16—Nd1—O876.83 (7)O2—Nd1—N5154.07 (4)
O16—Nd1—O189.53 (6)N1—O1—Nd199.08 (9)
O8—Nd1—O1155.32 (4)N1—O2—Nd195.24 (10)
O16—Nd1—O1083.83 (5)N2—O3—Nd198.64 (10)
O8—Nd1—O1069.35 (5)N2—O4—Nd195.98 (10)
O1—Nd1—O10130.20 (5)N3—O5—Nd196.43 (10)
O16—Nd1—O5133.46 (5)N3—O6—Nd195.63 (10)
O8—Nd1—O570.97 (5)N4—O7—Nd195.24 (10)
O1—Nd1—O5106.36 (5)N4—O8—Nd198.89 (11)
O10—Nd1—O5113.75 (5)N5—O9—Nd195.50 (10)
O16—Nd1—O9129.50 (5)N5—O10—Nd195.80 (10)
O8—Nd1—O969.55 (5)Nd1—O16—H1W124 (2)
O1—Nd1—O9133.30 (5)Nd1—O16—H2W121 (2)
O10—Nd1—O949.74 (5)H1W—O16—H2W113 (3)
O5—Nd1—O967.60 (5)O11—N1—O2122.37 (15)
O16—Nd1—O3113.61 (6)O11—N1—O1120.71 (15)
O8—Nd1—O3134.16 (5)O2—N1—O1116.92 (14)
O1—Nd1—O370.14 (5)O12—N2—O3122.18 (16)
O10—Nd1—O367.85 (5)O12—N2—O4121.57 (16)
O5—Nd1—O3112.93 (5)O3—N2—O4116.25 (14)
O9—Nd1—O370.71 (5)O13—N3—O6121.47 (15)
O16—Nd1—O6163.65 (5)O13—N3—O5120.91 (15)
O8—Nd1—O6115.34 (6)O6—N3—O5117.57 (14)
O1—Nd1—O675.08 (5)O13—N3—Nd1169.83 (13)
O10—Nd1—O6110.22 (5)O6—N3—Nd159.55 (9)
O5—Nd1—O649.48 (5)O5—N3—Nd158.71 (8)
O9—Nd1—O666.70 (5)O14—N4—O7121.82 (17)
O3—Nd1—O666.68 (5)O14—N4—O8121.43 (17)
O16—Nd1—O766.49 (6)O7—N4—O8116.75 (15)
O8—Nd1—O749.10 (5)O15—N5—O10121.12 (15)
O1—Nd1—O7106.64 (4)O15—N5—O9121.96 (16)
O10—Nd1—O7115.29 (5)O10—N5—O9116.90 (14)
O5—Nd1—O767.06 (5)O15—N5—Nd1166.08 (12)
O9—Nd1—O7111.90 (5)O10—N5—Nd159.13 (8)
O3—Nd1—O7176.72 (4)O9—N5—Nd159.38 (9)
O6—Nd1—O7112.21 (5)C1—N6—C2109.47 (17)
O16—Nd1—O464.70 (6)C1—N6—H6125.3
O8—Nd1—O4122.42 (5)C2—N6—H6125.3
O1—Nd1—O467.07 (4)C1—N7—C3109.69 (17)
O10—Nd1—O465.55 (5)C1—N7—H7125.2
O5—Nd1—O4161.69 (4)C3—N7—H7125.2
O9—Nd1—O4103.73 (5)C4—N8—C5109.29 (19)
O3—Nd1—O449.02 (5)C4—N8—H8125.4
O6—Nd1—O4112.60 (5)C5—N8—H8125.4
O7—Nd1—O4130.74 (5)C4—N9—C6108.05 (19)
O16—Nd1—O297.30 (5)C4—N9—H9126.0
O8—Nd1—O2112.05 (5)C6—N9—H9126.0
O1—Nd1—O248.73 (4)N6—C1—N7107.63 (18)
O10—Nd1—O2178.35 (4)N6—C1—H1126.2
O5—Nd1—O266.31 (5)N7—C1—H1126.2
O9—Nd1—O2129.63 (5)C3—C2—N6106.72 (19)
O3—Nd1—O2110.55 (5)C3—C2—H2126.6
O6—Nd1—O268.49 (5)N6—C2—H2126.6
O7—Nd1—O266.32 (5)C2—C3—N7106.48 (18)
O4—Nd1—O2113.83 (5)C2—C3—H3126.8
O16—Nd1—N5108.21 (5)N7—C3—H3126.8
O8—Nd1—N570.72 (5)N9—C4—N8107.8 (2)
O1—Nd1—N5133.72 (4)N9—C4—H4126.1
O10—Nd1—N525.07 (4)N8—C4—H4126.1
O5—Nd1—N591.97 (5)C6—C5—N8107.43 (19)
O9—Nd1—N525.13 (4)C6—C5—H5126.3
O3—Nd1—N563.58 (5)N8—C5—H5126.3
O6—Nd1—N586.81 (5)C5—C6—N9107.44 (19)
O7—Nd1—N5119.64 (5)C5—C6—H6A126.3
O4—Nd1—N582.21 (5)N9—C6—H6A126.3
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O16—H2W···O11i0.79 (3)1.96 (3)2.753 (2)175 (3)
O16—H1W···O13ii0.81 (3)2.01 (3)2.822 (2)173 (3)
N9—H9···O14iii0.862.513.073 (3)124
N9—H9···O7iii0.862.493.274 (3)152
N9—H9···O13iv0.862.483.079 (3)128
N8—H8···O2v0.862.212.919 (2)140
N8—H8···O90.862.553.112 (3)124
N7—H7···O10vi0.862.553.160 (2)128
N7—H7···O6iv0.862.393.054 (2)135
N7—H7···O15vi0.862.282.921 (2)132
N6—H6···O4vii0.862.112.915 (2)156
Symmetry codes: (i) x1, y, z; (ii) x1, y+1, z; (iii) x+1, y+2, z+1; (iv) x+2, y+1, z+1; (v) x, y1, z; (vi) x+1, y+1, z+1; (vii) x+1, y1, z+1.
 

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