Bis(2-amino-pyrimidine-κN)diaqua-dinitrato-κO;κO,O'-cadmium(II) monohydrate.

In the title compound, [Cd(NO(3))(2)(C(4)H(5)N(3))(2)(H(2)O)(2)]·H(2)O, the Cd atom is seven-coordinated by two 2-amino-pyrimidine mol-ecules, two water mol-ecules, one bidentate nitrate anion and one monodentate nitrate anion. A network of N-H⋯O, N-H⋯N and O-H⋯O hydrogen bonds helps to consolidate the crystal structure.

Related literature

For related literature, see: Cui et al. (2003 ▶).

Experimental

Crystal data

[Cd(NO3)2(C4H5N3)2(H2O)2]·H2O

M = 480.69

Monoclinic,

a = 13.451 (2) Å

b = 7.8692 (14) Å

c = 16.699 (3) Å

β = 101.330 (2)°

V = 1733.2 (5) Å3

Z = 4

Mo Kα radiation

μ = 1.32 mm−1

T = 298 (2) K

0.57 × 0.47 × 0.34 mm

Data collection

Bruker SMART CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2000 ▶) T min = 0.519, T max = 0.662

9748 measured reflections

3771 independent reflections

3209 reflections with I > 2σ(I)

R int = 0.046

Refinement

R[F 2 > 2σ(F 2)] = 0.029

wR(F 2) = 0.079

S = 1.04

3771 reflections

236 parameters

H-atom parameters constrained

Δρmax = 0.83 e Å−3

Δρmin = −0.99 e Å−3

Data collection: SMART (Bruker, 2000 ▶); cell refinement: SAINT (Bruker, 2000 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808006521/hb2693sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808006521/hb2693Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Cd(NO3)2(C4H5N3)2(H2O)2]·H2O	F000 = 960
Mr = 480.69	Dx = 1.842 Mg m−3
Monoclinic, P21/c	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6206 reflections
a = 13.451 (2) Å	θ = 2.6–28.2º
b = 7.8692 (14) Å	µ = 1.32 mm−1
c = 16.699 (3) Å	T = 298 (2) K
β = 101.330 (2)º	Block, colourless
V = 1733.2 (5) Å3	0.57 × 0.47 × 0.34 mm
Z = 4

Bruker SMART CCD diffractometer	3771 independent reflections
Radiation source: fine-focus sealed tube	3209 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.046
T = 298(2) K	θmax = 27.0º
ω scans	θmin = 1.5º
Absorption correction: multi-scan(SADABS; Bruker, 2000)	h = −16→17
Tmin = 0.519, Tmax = 0.662	k = −10→9
9748 measured reflections	l = −21→17

Refinement on F2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.030	w = 1/[σ2(Fo2) + (0.0376P)2 + 0.7065P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.079	(Δ/σ)max = 0.001
S = 1.04	Δρmax = 0.83 e Å−3
3771 reflections	Δρmin = −0.99 e Å−3
236 parameters	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0486 (12)
Secondary atom site location: difference Fourier map

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.

	x	y	z	Uiso*/Ueq
Cd1	0.247663 (13)	0.03671 (3)	0.205049 (12)	0.02590 (11)
N1	0.26466 (19)	−0.0114 (4)	0.06883 (17)	0.0349 (6)
N2	0.2023 (2)	−0.0805 (4)	−0.07156 (17)	0.0471 (7)
N3	0.10954 (19)	−0.1429 (4)	0.02583 (17)	0.0441 (7)
H3A	0.0637	−0.1851	−0.0122	0.053*
H3B	0.1010	−0.1433	0.0755	0.053*
N4	0.26970 (18)	0.0332 (3)	0.35116 (16)	0.0326 (6)
N5	0.3562 (2)	0.0073 (4)	0.49009 (17)	0.0452 (7)
N6	0.4438 (2)	−0.0069 (5)	0.38605 (19)	0.0649 (11)
H6A	0.4983	−0.0206	0.4223	0.078*
H6B	0.4468	−0.0050	0.3351	0.078*
N7	0.36446 (17)	−0.2853 (3)	0.22553 (16)	0.0343 (6)
N8	0.10409 (17)	0.3297 (3)	0.14881 (17)	0.0349 (6)
O1	0.27101 (15)	−0.2961 (4)	0.21618 (17)	0.0569 (7)
O2	0.40409 (16)	−0.1442 (3)	0.21968 (15)	0.0416 (5)
O3	0.41920 (17)	−0.4123 (3)	0.2418 (2)	0.0610 (8)
O4	0.16425 (16)	0.3041 (3)	0.21572 (16)	0.0496 (6)
O5	0.0921 (2)	0.2158 (3)	0.09573 (16)	0.0580 (7)
O6	0.0575 (2)	0.4627 (3)	0.13678 (18)	0.0554 (7)
O7	0.09014 (14)	−0.0842 (3)	0.19628 (13)	0.0323 (5)
H7A	0.0430	−0.0155	0.2014	0.039*
H7B	0.0838	−0.1732	0.2236	0.039*
O8	0.37736 (15)	0.2381 (3)	0.21821 (16)	0.0471 (6)
H8A	0.3866	0.3445	0.2246	0.056*
H8B	0.4348	0.1893	0.2293	0.056*
O9	0.06716 (14)	0.8659 (3)	0.78566 (13)	0.0373 (5)
H9A	0.0160	0.8574	0.8083	0.045*
H9B	0.0501	0.9217	0.7415	0.045*
C1	0.1937 (2)	−0.0771 (4)	0.00777 (19)	0.0346 (7)
C2	0.2866 (3)	−0.0177 (5)	−0.0896 (2)	0.0549 (10)
H2	0.2937	−0.0173	−0.1439	0.066*
C3	0.3639 (3)	0.0467 (5)	−0.0314 (3)	0.0543 (10)
H3	0.4234	0.0880	−0.0448	0.065*
C4	0.3488 (2)	0.0470 (5)	0.0473 (2)	0.0473 (9)
H4	0.3999	0.0902	0.0880	0.057*
C5	0.3540 (2)	0.0118 (4)	0.40915 (19)	0.0347 (7)
C6	0.2691 (3)	0.0261 (5)	0.5134 (2)	0.0506 (9)
H6	0.2684	0.0218	0.5690	0.061*
C7	0.1779 (2)	0.0521 (5)	0.4590 (2)	0.0476 (9)
H7	0.1172	0.0670	0.4768	0.057*
C8	0.1826 (2)	0.0548 (4)	0.3780 (2)	0.0390 (8)
H8	0.1231	0.0721	0.3399	0.047*

	U11	U22	U33	U12	U13	U23
Cd1	0.02132 (13)	0.02807 (15)	0.02691 (14)	0.00027 (7)	0.00130 (8)	−0.00120 (8)
N1	0.0284 (12)	0.0439 (15)	0.0309 (14)	−0.0010 (11)	0.0027 (10)	−0.0027 (12)
N2	0.0498 (16)	0.0603 (19)	0.0316 (15)	−0.0003 (14)	0.0091 (12)	−0.0078 (15)
N3	0.0411 (14)	0.0565 (19)	0.0344 (14)	−0.0135 (13)	0.0068 (11)	−0.0118 (14)
N4	0.0259 (11)	0.0400 (15)	0.0300 (13)	0.0013 (10)	0.0007 (10)	−0.0027 (11)
N5	0.0373 (14)	0.068 (2)	0.0273 (14)	0.0051 (13)	−0.0008 (11)	−0.0018 (14)
N6	0.0285 (14)	0.135 (3)	0.0289 (15)	0.0179 (16)	−0.0006 (12)	0.0009 (18)
N7	0.0295 (12)	0.0305 (14)	0.0426 (15)	0.0048 (10)	0.0067 (10)	−0.0004 (12)
N8	0.0287 (11)	0.0337 (14)	0.0438 (15)	0.0006 (11)	0.0109 (11)	0.0013 (12)
O1	0.0241 (10)	0.0641 (18)	0.083 (2)	0.0028 (11)	0.0109 (11)	0.0149 (15)
O2	0.0442 (11)	0.0270 (12)	0.0487 (14)	−0.0064 (9)	−0.0025 (10)	0.0000 (10)
O3	0.0417 (13)	0.0315 (13)	0.112 (3)	0.0132 (11)	0.0204 (14)	0.0121 (15)
O4	0.0369 (11)	0.0470 (14)	0.0571 (15)	0.0023 (10)	−0.0096 (10)	0.0069 (12)
O5	0.0936 (19)	0.0413 (14)	0.0451 (15)	−0.0025 (13)	0.0288 (14)	−0.0077 (12)
O6	0.0562 (15)	0.0451 (15)	0.0617 (18)	0.0282 (12)	0.0039 (13)	0.0021 (13)
O7	0.0255 (9)	0.0335 (11)	0.0384 (11)	0.0016 (8)	0.0069 (8)	0.0045 (10)
O8	0.0296 (10)	0.0326 (12)	0.0763 (18)	−0.0078 (9)	0.0038 (10)	−0.0030 (12)
O9	0.0358 (10)	0.0433 (13)	0.0343 (11)	0.0034 (9)	0.0103 (9)	0.0027 (10)
C1	0.0370 (15)	0.0350 (17)	0.0305 (15)	0.0058 (12)	0.0033 (12)	−0.0055 (13)
C2	0.059 (2)	0.073 (3)	0.0362 (19)	0.0019 (19)	0.0197 (17)	−0.0019 (19)
C3	0.0426 (19)	0.076 (3)	0.048 (2)	−0.0033 (17)	0.0194 (16)	−0.001 (2)
C4	0.0312 (16)	0.066 (3)	0.044 (2)	−0.0030 (15)	0.0043 (14)	−0.0048 (18)
C5	0.0278 (14)	0.0475 (18)	0.0265 (15)	0.0022 (13)	−0.0005 (12)	−0.0014 (14)
C6	0.050 (2)	0.076 (3)	0.0254 (16)	−0.0004 (18)	0.0075 (15)	−0.0066 (17)
C7	0.0344 (16)	0.072 (3)	0.0373 (18)	−0.0029 (15)	0.0101 (14)	−0.0116 (18)
C8	0.0235 (14)	0.055 (2)	0.0368 (17)	0.0013 (13)	0.0023 (12)	−0.0070 (15)

Cd1—O7	2.3009 (19)	N7—O3	1.239 (3)
Cd1—O8	2.335 (2)	N7—O2	1.244 (3)
Cd1—N1	2.361 (3)	N8—O6	1.216 (3)
Cd1—N4	2.399 (3)	N8—O5	1.249 (3)
Cd1—O4	2.407 (2)	N8—O4	1.260 (3)
Cd1—O2	2.512 (2)	O7—H7A	0.8500
Cd1—O1	2.640 (3)	O7—H7B	0.8500
N1—C4	1.335 (4)	O8—H8A	0.8500
N1—C1	1.355 (4)	O8—H8B	0.8501
N2—C2	1.324 (5)	O9—H9A	0.8500
N2—C1	1.353 (4)	O9—H9B	0.8500
N3—C1	1.332 (4)	C2—C3	1.373 (6)
N3—H3A	0.8600	C2—H2	0.9300
N3—H3B	0.8600	C3—C4	1.370 (5)
N4—C8	1.345 (4)	C3—H3	0.9300
N4—C5	1.349 (4)	C4—H4	0.9300
N5—C6	1.315 (4)	C6—C7	1.390 (5)
N5—C5	1.346 (4)	C6—H6	0.9300
N6—C5	1.347 (4)	C7—C8	1.366 (5)
N6—H6A	0.8600	C7—H7	0.9300
N6—H6B	0.8600	C8—H8	0.9300
N7—O1	1.239 (3)
O7—Cd1—O8	161.47 (8)	O6—N8—O5	120.7 (3)
O7—Cd1—N1	97.74 (8)	O6—N8—O4	120.3 (3)
O8—Cd1—N1	89.28 (9)	O5—N8—O4	119.0 (3)
O7—Cd1—N4	89.33 (8)	N7—O1—Cd1	92.53 (19)
O8—Cd1—N4	88.35 (9)	N7—O2—Cd1	98.61 (16)
N1—Cd1—N4	164.13 (9)	N8—O4—Cd1	107.6 (2)
O7—Cd1—O4	85.94 (8)	Cd1—O7—H7A	115.3
O8—Cd1—O4	75.54 (8)	Cd1—O7—H7B	119.7
N1—Cd1—O4	110.25 (9)	H7A—O7—H7B	108.3
N4—Cd1—O4	84.32 (9)	Cd1—O8—H8A	140.2
O7—Cd1—O2	121.01 (7)	Cd1—O8—H8B	110.1
O8—Cd1—O2	77.26 (8)	H8A—O8—H8B	108.3
N1—Cd1—O2	76.42 (8)	H9A—O9—H9B	108.8
N4—Cd1—O2	87.76 (8)	N3—C1—N2	117.0 (3)
O4—Cd1—O2	151.84 (7)	N3—C1—N1	118.8 (3)
O7—Cd1—O1	71.92 (7)	N2—C1—N1	124.2 (3)
O8—Cd1—O1	126.19 (7)	N2—C2—C3	122.7 (4)
N1—Cd1—O1	82.89 (9)	N2—C2—H2	118.6
N4—Cd1—O1	85.87 (9)	C3—C2—H2	118.6
O4—Cd1—O1	155.85 (7)	C4—C3—C2	116.4 (3)
O2—Cd1—O1	49.10 (6)	C4—C3—H3	121.8
C4—N1—C1	116.0 (3)	C2—C3—H3	121.8
C4—N1—Cd1	116.9 (2)	N1—C4—C3	123.4 (3)
C1—N1—Cd1	126.8 (2)	N1—C4—H4	118.3
C2—N2—C1	117.2 (3)	C3—C4—H4	118.3
C1—N3—H3A	120.0	N5—C5—N6	116.1 (3)
C1—N3—H3B	120.0	N5—C5—N4	125.0 (3)
H3A—N3—H3B	120.0	N6—C5—N4	118.9 (3)
C8—N4—C5	116.1 (3)	N5—C6—C7	123.1 (3)
C8—N4—Cd1	113.3 (2)	N5—C6—H6	118.4
C5—N4—Cd1	130.5 (2)	C7—C6—H6	118.4
C6—N5—C5	116.7 (3)	C8—C7—C6	116.3 (3)
C5—N6—H6A	120.0	C8—C7—H7	121.9
C5—N6—H6B	120.0	C6—C7—H7	121.9
H6A—N6—H6B	120.0	N4—C8—C7	122.8 (3)
O1—N7—O3	121.1 (3)	N4—C8—H8	118.6
O1—N7—O2	119.4 (3)	C7—C8—H8	118.6
O3—N7—O2	119.5 (2)
O7—Cd1—N1—C4	178.2 (2)	O8—Cd1—O2—N7	172.1 (2)
O8—Cd1—N1—C4	15.4 (3)	N1—Cd1—O2—N7	−95.49 (19)
N4—Cd1—N1—C4	−66.0 (5)	N4—Cd1—O2—N7	83.32 (19)
O4—Cd1—N1—C4	89.7 (3)	O4—Cd1—O2—N7	156.87 (19)
O2—Cd1—N1—C4	−61.7 (2)	O1—Cd1—O2—N7	−3.15 (17)
O1—Cd1—N1—C4	−111.3 (2)	O6—N8—O4—Cd1	−175.1 (2)
O7—Cd1—N1—C1	5.2 (3)	O5—N8—O4—Cd1	5.9 (3)
O8—Cd1—N1—C1	−157.6 (3)	O7—Cd1—O4—N8	−65.67 (19)
N4—Cd1—N1—C1	121.0 (3)	O8—Cd1—O4—N8	114.8 (2)
O4—Cd1—N1—C1	−83.3 (3)	N1—Cd1—O4—N8	31.1 (2)
O2—Cd1—N1—C1	125.4 (3)	N4—Cd1—O4—N8	−155.4 (2)
O1—Cd1—N1—C1	75.8 (3)	O2—Cd1—O4—N8	130.22 (19)
O7—Cd1—N4—C8	−32.6 (2)	O1—Cd1—O4—N8	−88.9 (3)
O8—Cd1—N4—C8	129.0 (2)	C2—N2—C1—N3	−178.9 (3)
N1—Cd1—N4—C8	−149.4 (3)	C2—N2—C1—N1	1.2 (5)
O4—Cd1—N4—C8	53.4 (2)	C4—N1—C1—N3	177.6 (3)
O2—Cd1—N4—C8	−153.7 (2)	Cd1—N1—C1—N3	−9.4 (4)
O1—Cd1—N4—C8	−104.5 (2)	C4—N1—C1—N2	−2.4 (5)
O7—Cd1—N4—C5	146.7 (3)	Cd1—N1—C1—N2	170.6 (2)
O8—Cd1—N4—C5	−51.7 (3)	C1—N2—C2—C3	0.9 (6)
N1—Cd1—N4—C5	29.8 (5)	N2—C2—C3—C4	−1.5 (6)
O4—Cd1—N4—C5	−127.3 (3)	C1—N1—C4—C3	1.7 (5)
O2—Cd1—N4—C5	25.6 (3)	Cd1—N1—C4—C3	−172.0 (3)
O1—Cd1—N4—C5	74.7 (3)	C2—C3—C4—N1	0.1 (6)
O3—N7—O1—Cd1	173.5 (3)	C6—N5—C5—N6	179.7 (4)
O2—N7—O1—Cd1	−5.5 (3)	C6—N5—C5—N4	−0.3 (5)
O7—Cd1—O1—N7	−178.1 (2)	C8—N4—C5—N5	1.3 (5)
O8—Cd1—O1—N7	−2.6 (2)	Cd1—N4—C5—N5	−177.9 (2)
N1—Cd1—O1—N7	81.30 (19)	C8—N4—C5—N6	−178.6 (3)
N4—Cd1—O1—N7	−87.48 (19)	Cd1—N4—C5—N6	2.1 (5)
O4—Cd1—O1—N7	−153.7 (2)	C5—N5—C6—C7	−1.0 (6)
O2—Cd1—O1—N7	3.13 (17)	N5—C6—C7—C8	1.0 (6)
O1—N7—O2—Cd1	5.8 (3)	C5—N4—C8—C7	−1.2 (5)
O3—N7—O2—Cd1	−173.2 (3)	Cd1—N4—C8—C7	178.1 (3)
O7—Cd1—O2—N7	−4.5 (2)	C6—C7—C8—N4	0.1 (6)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···O5i	0.86	2.29	3.105 (4)	158
N3—H3B···O7	0.86	2.10	2.945 (4)	167
N6—H6A···N5ii	0.86	2.20	3.054 (4)	170
N6—H6B···O2	0.86	2.19	2.931 (4)	144
N6—H6B···O3iii	0.86	2.52	3.171 (4)	133
O7—H7A···O9iv	0.85	1.94	2.787 (3)	178
O7—H7B···O9v	0.85	1.87	2.724 (3)	178
O8—H8A···O3vi	0.85	1.97	2.820 (3)	176
O8—H8B···O3iii	0.85	2.09	2.936 (3)	176
O9—H9A···O5iv	0.85	2.44	3.255 (3)	162
O9—H9A···O7iv	0.85	2.28	2.787 (3)	119
O9—H9B···O6vii	0.85	1.99	2.809 (4)	161

Table 1

Selected bond lengths (Å)

Cd1—O7	2.3009 (19)
Cd1—O8	2.335 (2)
Cd1—N1	2.361 (3)
Cd1—N4	2.399 (3)
Cd1—O4	2.407 (2)
Cd1—O2	2.512 (2)
Cd1—O1	2.640 (3)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N3—H3A⋯O5i	0.86	2.29	3.105 (4)	158
N3—H3B⋯O7	0.86	2.10	2.945 (4)	167
N6—H6A⋯N5ii	0.86	2.20	3.054 (4)	170
N6—H6B⋯O2	0.86	2.19	2.931 (4)	144
N6—H6B⋯O3iii	0.86	2.52	3.171 (4)	133
O7—H7A⋯O9iv	0.85	1.94	2.787 (3)	178
O7—H7B⋯O9v	0.85	1.87	2.724 (3)	178
O8—H8A⋯O3vi	0.85	1.97	2.820 (3)	176
O8—H8B⋯O3iii	0.85	2.09	2.936 (3)	176
O9—H9A⋯O5iv	0.85	2.44	3.255 (3)	162
O9—H9A⋯O7iv	0.85	2.28	2.787 (3)	119
O9—H9B⋯O6vii	0.85	1.99	2.809 (4)	161

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) .