Diimidazolium aquapentakis(nitrato)neodymate(III)

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.

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

No syntax errors found



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

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Computing details

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

Crystal data

[(C3H5N2)2Nd(NO3)5(H2O)]	Z = 2
Mr = 610.49	F(000) = 598
Triclinic, P1	Dx = 2.162 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.3817 (15) Å	Cell parameters from 4652 reflections
b = 7.8831 (16) Å	θ = 1.1–28.3°
c = 18.073 (4) Å	µ = 2.87 mm^−1
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) Å^3

Data collection

Bruker AXS Apex CCD diffractometer	4652 independent reflections
Radiation source: fine-focus sealed tube	4530 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
ω scan	θmax = 28.3°, θmin = 1.1°
Absorption correction: multi-scan (SADABS in SAINT; Bruker, 1998)	h = −9→9
Tmin = 0.56, Tmax = 0.65	k = −10→10
12985 measured reflections	l = −24→24

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.017	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.042	w = 1/[σ^2(Fo^2) + (0.0177P)^2 + 0.3143P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.003
4652 reflections	Δρmax = 0.55 e Å^−3
298 parameters	Δρmin = −0.46 e Å^−3
0 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0174 (5)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Nd1	0.477860 (12)	1.002765 (11)	0.248957 (4)	0.01891 (4)
O1	0.6326 (2)	1.14471 (19)	0.15480 (7)	0.0277 (3)
O2	0.7173 (2)	1.16715 (19)	0.26625 (7)	0.0276 (3)
O3	0.5697 (2)	0.80664 (19)	0.12951 (7)	0.0274 (3)
O4	0.2969 (2)	1.07185 (18)	0.11996 (7)	0.0287 (3)
O5	0.74319 (19)	0.85031 (17)	0.35118 (7)	0.0256 (3)
O6	0.85675 (19)	0.75881 (19)	0.24099 (7)	0.0259 (3)
O7	0.3958 (2)	1.21289 (19)	0.36785 (8)	0.0279 (3)
O8	0.2980 (3)	0.9942 (2)	0.36881 (8)	0.0387 (3)
O9	0.5429 (2)	0.66103 (18)	0.27963 (7)	0.0291 (3)
O10	0.2528 (2)	0.83721 (19)	0.22935 (8)	0.0285 (3)
O11	0.8358 (2)	1.2693 (2)	0.17505 (8)	0.0379 (3)
O12	0.3929 (2)	0.8743 (2)	0.02826 (8)	0.0396 (3)
O13	1.0380 (2)	0.6089 (2)	0.33600 (8)	0.0405 (4)
O14	0.2445 (3)	1.1724 (3)	0.46481 (9)	0.0571 (5)
O15	0.3675 (2)	0.53176 (19)	0.23114 (9)	0.0364 (3)
O16	0.1573 (2)	1.2929 (2)	0.24178 (9)	0.0365 (3)
N1	0.7317 (2)	1.1955 (2)	0.19868 (8)	0.0230 (3)
N2	0.4196 (2)	0.9160 (2)	0.09039 (8)	0.0249 (3)
N3	0.8838 (2)	0.7378 (2)	0.30978 (8)	0.0239 (3)
N4	0.3111 (3)	1.1278 (2)	0.40232 (9)	0.0311 (3)
N5	0.3866 (2)	0.6724 (2)	0.24690 (8)	0.0245 (3)
N6	0.9749 (3)	0.2666 (2)	1.01246 (9)	0.0297 (3)
H6	1.0410	0.2056	1.0509	0.036*
N7	0.8879 (3)	0.3409 (3)	0.90047 (9)	0.0368 (4)
H7	0.8875	0.3367	0.8529	0.044*
N8	0.7331 (3)	0.3535 (3)	0.40304 (10)	0.0405 (4)
H8	0.7174	0.3553	0.3559	0.049*
N9	0.7574 (3)	0.4412 (3)	0.51215 (11)	0.0446 (5)
H9	0.7619	0.5076	0.5489	0.054*
C1	1.0245 (3)	0.2116 (3)	0.94368 (11)	0.0323 (4)
H1	1.1360	0.1012	0.9283	0.039*
C2	0.8017 (3)	0.4359 (3)	1.01335 (12)	0.0324 (4)
H2	0.7350	0.5051	1.0550	0.039*
C3	0.7468 (3)	0.4829 (3)	0.94256 (13)	0.0352 (4)
H3	0.6348	0.5908	0.9255	0.042*
C4	0.7269 (4)	0.4968 (3)	0.44279 (13)	0.0394 (5)
H4	0.7049	0.6154	0.4246	0.047*
C5	0.7677 (3)	0.2053 (3)	0.44806 (14)	0.0421 (5)
H5	0.7800	0.0875	0.4339	0.050*
C6	0.7811 (4)	0.2575 (3)	0.51593 (12)	0.0417 (5)
H6A	0.8026	0.1840	0.5586	0.050*
H1W	0.130 (4)	1.386 (4)	0.2669 (15)	0.051 (8)*
H2W	0.060 (5)	1.293 (4)	0.2236 (15)	0.049 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Nd1	0.01917 (6)	0.01735 (6)	0.01804 (6)	−0.00632 (4)	−0.00079 (3)	−0.00130 (3)
O1	0.0334 (7)	0.0330 (7)	0.0207 (6)	−0.0184 (6)	−0.0038 (5)	−0.0009 (5)
O2	0.0380 (7)	0.0281 (7)	0.0179 (6)	−0.0160 (6)	−0.0017 (5)	0.0002 (5)
O3	0.0253 (6)	0.0264 (6)	0.0240 (6)	−0.0058 (5)	−0.0038 (5)	−0.0026 (5)
O4	0.0281 (6)	0.0259 (6)	0.0250 (6)	−0.0060 (5)	−0.0042 (5)	−0.0013 (5)
O5	0.0278 (6)	0.0224 (6)	0.0205 (6)	−0.0059 (5)	0.0004 (5)	−0.0035 (5)
O6	0.0236 (6)	0.0305 (7)	0.0185 (6)	−0.0079 (5)	−0.0011 (5)	−0.0028 (5)
O7	0.0288 (6)	0.0276 (7)	0.0291 (7)	−0.0141 (5)	−0.0002 (5)	−0.0019 (5)
O8	0.0549 (9)	0.0365 (8)	0.0346 (8)	−0.0292 (7)	0.0167 (7)	−0.0144 (6)
O9	0.0298 (7)	0.0270 (6)	0.0311 (7)	−0.0132 (5)	−0.0095 (5)	0.0028 (5)
O10	0.0250 (6)	0.0237 (6)	0.0350 (7)	−0.0093 (5)	−0.0037 (5)	0.0005 (5)
O11	0.0398 (8)	0.0554 (9)	0.0318 (7)	−0.0334 (7)	−0.0018 (6)	0.0058 (6)
O12	0.0490 (9)	0.0416 (8)	0.0242 (7)	−0.0165 (7)	−0.0097 (6)	−0.0064 (6)
O13	0.0309 (7)	0.0368 (8)	0.0320 (7)	0.0042 (6)	−0.0105 (6)	−0.0004 (6)
O14	0.0817 (14)	0.0691 (12)	0.0367 (9)	−0.0483 (11)	0.0307 (9)	−0.0279 (8)
O15	0.0386 (8)	0.0267 (7)	0.0496 (9)	−0.0198 (6)	−0.0036 (6)	−0.0030 (6)
O16	0.0249 (7)	0.0257 (7)	0.0503 (9)	−0.0035 (6)	−0.0105 (6)	−0.0142 (6)
N1	0.0220 (7)	0.0240 (7)	0.0214 (7)	−0.0089 (6)	−0.0010 (5)	−0.0001 (5)
N2	0.0266 (7)	0.0266 (7)	0.0221 (7)	−0.0126 (6)	−0.0020 (6)	−0.0013 (6)
N3	0.0235 (7)	0.0223 (7)	0.0219 (7)	−0.0069 (6)	−0.0025 (5)	−0.0025 (5)
N4	0.0336 (8)	0.0311 (8)	0.0292 (8)	−0.0152 (7)	0.0076 (6)	−0.0084 (6)
N5	0.0260 (7)	0.0239 (7)	0.0246 (7)	−0.0121 (6)	0.0005 (6)	−0.0009 (6)
N6	0.0319 (8)	0.0298 (8)	0.0250 (8)	−0.0117 (7)	−0.0050 (6)	0.0017 (6)
N7	0.0408 (10)	0.0500 (11)	0.0215 (8)	−0.0222 (8)	−0.0027 (7)	−0.0008 (7)
N8	0.0456 (11)	0.0536 (11)	0.0245 (8)	−0.0240 (9)	−0.0032 (7)	−0.0047 (8)
N9	0.0558 (12)	0.0460 (11)	0.0335 (10)	−0.0240 (10)	−0.0047 (8)	−0.0103 (8)
C1	0.0282 (9)	0.0346 (10)	0.0316 (10)	−0.0118 (8)	0.0025 (7)	−0.0064 (8)
C2	0.0363 (10)	0.0278 (9)	0.0298 (10)	−0.0115 (8)	0.0052 (8)	−0.0036 (8)
C3	0.0309 (10)	0.0321 (10)	0.0392 (11)	−0.0112 (8)	−0.0069 (8)	0.0061 (8)
C4	0.0493 (13)	0.0377 (11)	0.0364 (11)	−0.0245 (10)	−0.0008 (9)	0.0039 (9)
C5	0.0357 (11)	0.0301 (10)	0.0611 (14)	−0.0152 (9)	−0.0036 (10)	−0.0060 (10)
C6	0.0418 (12)	0.0386 (11)	0.0388 (12)	−0.0133 (9)	−0.0030 (9)	0.0159 (9)

Geometric parameters (Å, º)

Nd1—O16	2.4397 (18)	O14—N4	1.218 (2)
Nd1—O8	2.5468 (16)	O15—N5	1.216 (2)
Nd1—O1	2.5560 (15)	O16—H1W	0.81 (3)
Nd1—O10	2.5633 (14)	O16—H2W	0.79 (3)
Nd1—O5	2.5652 (16)	N6—C1	1.314 (3)
Nd1—O9	2.5685 (14)	N6—C2	1.369 (3)
Nd1—O3	2.5709 (16)	N6—H6	0.8600
Nd1—O6	2.5839 (17)	N7—C1	1.317 (3)
Nd1—O7	2.6221 (16)	N7—C3	1.366 (3)
Nd1—O4	2.6242 (15)	N7—H7	0.8600
Nd1—O2	2.6442 (15)	N8—C4	1.329 (3)
Nd1—N5	2.9710 (16)	N8—C5	1.343 (3)
O1—N1	1.2675 (19)	N8—H8	0.8600
O2—N1	1.2515 (19)	N9—C4	1.311 (3)
O3—N2	1.268 (2)	N9—C6	1.378 (3)
O4—N2	1.271 (2)	N9—H9	0.8600
O5—N3	1.262 (2)	C1—H1	0.9300
O6—N3	1.2582 (19)	C2—C3	1.342 (3)
O7—N4	1.262 (2)	C2—H2	0.9300
O8—N4	1.262 (2)	C3—H3	0.9300
O9—N5	1.267 (2)	C4—H4	0.9300
O10—N5	1.265 (2)	C5—C6	1.317 (3)
O11—N1	1.2258 (19)	C5—H5	0.9300
O12—N2	1.216 (2)	C6—H6A	0.9300
O13—N3	1.227 (2)
O16—Nd1—O8	76.83 (7)	O2—Nd1—N5	154.07 (4)
O16—Nd1—O1	89.53 (6)	N1—O1—Nd1	99.08 (9)
O8—Nd1—O1	155.32 (4)	N1—O2—Nd1	95.24 (10)
O16—Nd1—O10	83.83 (5)	N2—O3—Nd1	98.64 (10)
O8—Nd1—O10	69.35 (5)	N2—O4—Nd1	95.98 (10)
O1—Nd1—O10	130.20 (5)	N3—O5—Nd1	96.43 (10)
O16—Nd1—O5	133.46 (5)	N3—O6—Nd1	95.63 (10)
O8—Nd1—O5	70.97 (5)	N4—O7—Nd1	95.24 (10)
O1—Nd1—O5	106.36 (5)	N4—O8—Nd1	98.89 (11)
O10—Nd1—O5	113.75 (5)	N5—O9—Nd1	95.50 (10)
O16—Nd1—O9	129.50 (5)	N5—O10—Nd1	95.80 (10)
O8—Nd1—O9	69.55 (5)	Nd1—O16—H1W	124 (2)
O1—Nd1—O9	133.30 (5)	Nd1—O16—H2W	121 (2)
O10—Nd1—O9	49.74 (5)	H1W—O16—H2W	113 (3)
O5—Nd1—O9	67.60 (5)	O11—N1—O2	122.37 (15)
O16—Nd1—O3	113.61 (6)	O11—N1—O1	120.71 (15)
O8—Nd1—O3	134.16 (5)	O2—N1—O1	116.92 (14)
O1—Nd1—O3	70.14 (5)	O12—N2—O3	122.18 (16)
O10—Nd1—O3	67.85 (5)	O12—N2—O4	121.57 (16)
O5—Nd1—O3	112.93 (5)	O3—N2—O4	116.25 (14)
O9—Nd1—O3	70.71 (5)	O13—N3—O6	121.47 (15)
O16—Nd1—O6	163.65 (5)	O13—N3—O5	120.91 (15)
O8—Nd1—O6	115.34 (6)	O6—N3—O5	117.57 (14)
O1—Nd1—O6	75.08 (5)	O13—N3—Nd1	169.83 (13)
O10—Nd1—O6	110.22 (5)	O6—N3—Nd1	59.55 (9)
O5—Nd1—O6	49.48 (5)	O5—N3—Nd1	58.71 (8)
O9—Nd1—O6	66.70 (5)	O14—N4—O7	121.82 (17)
O3—Nd1—O6	66.68 (5)	O14—N4—O8	121.43 (17)
O16—Nd1—O7	66.49 (6)	O7—N4—O8	116.75 (15)
O8—Nd1—O7	49.10 (5)	O15—N5—O10	121.12 (15)
O1—Nd1—O7	106.64 (4)	O15—N5—O9	121.96 (16)
O10—Nd1—O7	115.29 (5)	O10—N5—O9	116.90 (14)
O5—Nd1—O7	67.06 (5)	O15—N5—Nd1	166.08 (12)
O9—Nd1—O7	111.90 (5)	O10—N5—Nd1	59.13 (8)
O3—Nd1—O7	176.72 (4)	O9—N5—Nd1	59.38 (9)
O6—Nd1—O7	112.21 (5)	C1—N6—C2	109.47 (17)
O16—Nd1—O4	64.70 (6)	C1—N6—H6	125.3
O8—Nd1—O4	122.42 (5)	C2—N6—H6	125.3
O1—Nd1—O4	67.07 (4)	C1—N7—C3	109.69 (17)
O10—Nd1—O4	65.55 (5)	C1—N7—H7	125.2
O5—Nd1—O4	161.69 (4)	C3—N7—H7	125.2
O9—Nd1—O4	103.73 (5)	C4—N8—C5	109.29 (19)
O3—Nd1—O4	49.02 (5)	C4—N8—H8	125.4
O6—Nd1—O4	112.60 (5)	C5—N8—H8	125.4
O7—Nd1—O4	130.74 (5)	C4—N9—C6	108.05 (19)
O16—Nd1—O2	97.30 (5)	C4—N9—H9	126.0
O8—Nd1—O2	112.05 (5)	C6—N9—H9	126.0
O1—Nd1—O2	48.73 (4)	N6—C1—N7	107.63 (18)
O10—Nd1—O2	178.35 (4)	N6—C1—H1	126.2
O5—Nd1—O2	66.31 (5)	N7—C1—H1	126.2
O9—Nd1—O2	129.63 (5)	C3—C2—N6	106.72 (19)
O3—Nd1—O2	110.55 (5)	C3—C2—H2	126.6
O6—Nd1—O2	68.49 (5)	N6—C2—H2	126.6
O7—Nd1—O2	66.32 (5)	C2—C3—N7	106.48 (18)
O4—Nd1—O2	113.83 (5)	C2—C3—H3	126.8
O16—Nd1—N5	108.21 (5)	N7—C3—H3	126.8
O8—Nd1—N5	70.72 (5)	N9—C4—N8	107.8 (2)
O1—Nd1—N5	133.72 (4)	N9—C4—H4	126.1
O10—Nd1—N5	25.07 (4)	N8—C4—H4	126.1
O5—Nd1—N5	91.97 (5)	C6—C5—N8	107.43 (19)
O9—Nd1—N5	25.13 (4)	C6—C5—H5	126.3
O3—Nd1—N5	63.58 (5)	N8—C5—H5	126.3
O6—Nd1—N5	86.81 (5)	C5—C6—N9	107.44 (19)
O7—Nd1—N5	119.64 (5)	C5—C6—H6A	126.3
O4—Nd1—N5	82.21 (5)	N9—C6—H6A	126.3

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O16—H2W···O11^i	0.79 (3)	1.96 (3)	2.753 (2)	175 (3)
O16—H1W···O13^ii	0.81 (3)	2.01 (3)	2.822 (2)	173 (3)
N9—H9···O14^iii	0.86	2.51	3.073 (3)	124
N9—H9···O7^iii	0.86	2.49	3.274 (3)	152
N9—H9···O13^iv	0.86	2.48	3.079 (3)	128
N8—H8···O2^v	0.86	2.21	2.919 (2)	140
N8—H8···O9	0.86	2.55	3.112 (3)	124
N7—H7···O10^vi	0.86	2.55	3.160 (2)	128
N7—H7···O6^iv	0.86	2.39	3.054 (2)	135
N7—H7···O15^vi	0.86	2.28	2.921 (2)	132
N6—H6···O4^vii	0.86	2.11	2.915 (2)	156

Symmetry codes: (i) x−1, y, z; (ii) x−1, y+1, z; (iii) −x+1, −y+2, −z+1; (iv) −x+2, −y+1, −z+1; (v) x, y−1, z; (vi) −x+1, −y+1, −z+1; (vii) x+1, y−1, z+1.