Bis(2-amino-pyrazine-κN)tetra-aqua-cadmium(II) bis-(perchlorate)-2-amino-pyrazine (1/4).

In the title compound, [Cd(C(4)H(5)N(3))(2)(H(2)O)(4)](ClO(4))(2)·4C(4)H(5)N(3), the Cd(II) atom (site symmetry ) is coordinated by two N-heterocycles and four water mol-ecules, resulting in a distorted trans-CdN(2)O(4) octa-hedral geometry for the metal. In the crystal, the cation, anion and free N-heterocycle mol-ecules are linked by N-H⋯N, N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds, forming a three-dimensional network.

Related literature

For the cadmium nitrate adduct of 2-amino­pyrazine, see: Tai et al. (2008 ▶).

Experimental

Crystal data

[Cd(C4H5N3)2(H2O)4](ClO4)2·4C4H5N3

M = 954.02

Monoclinic,

a = 8.8912 (2) Å

b = 23.2402 (4) Å

c = 9.3689 (2) Å

β = 96.4263 (7)°

V = 1923.76 (7) Å3

Z = 2

Mo Kα radiation

μ = 0.79 mm−1

T = 293 K

0.18 × 0.15 × 0.15 mm

Data collection

Rigaku R-AXIS RAPID IP diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.871, T max = 0.891

18645 measured reflections

4393 independent reflections

3982 reflections with I > 2σ(I)

R int = 0.024

Refinement

R[F 2 > 2σ(F 2)] = 0.026

wR(F 2) = 0.072

S = 1.08

4393 reflections

299 parameters

10 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.34 e Å−3

Δρmin = −0.58 e Å−3

Data collection: RAPID-AUTO (Rigaku, 1998 ▶); cell refinement: RAPID-AUTO; data reduction: CrystalClear (Rigaku/MSC, 2002 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: X-SEED (Barbour, 2001 ▶); software used to prepare material for publication: publCIF (Westrip, 2009 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809048387/hb5230sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809048387/hb5230Isup2.hkl

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

[Cd(C4H5N3)2(H2O)4](ClO4)2·4C4H5N3	F(000) = 972
Mr = 954.02	Dx = 1.647 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 16676 reflections
a = 8.8912 (2) Å	θ = 3.0–27.5°
b = 23.2402 (4) Å	µ = 0.79 mm−1
c = 9.3689 (2) Å	T = 293 K
β = 96.4263 (7)°	Prism, colorless
V = 1923.76 (7) Å3	0.18 × 0.15 × 0.15 mm
Z = 2

Rigaku R-AXIS RAPID IP diffractometer	4393 independent reflections
Radiation source: fine-focus sealed tube	3982 reflections with I > 2σ(I)
graphite	Rint = 0.024
ω scan	θmax = 27.5°, θmin = 3.1°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −11→11
Tmin = 0.871, Tmax = 0.891	k = −30→30
18645 measured reflections	l = −12→12

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	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.072	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	w = 1/[σ2(Fo2) + (0.041P)2 + 0.6531P] where P = (Fo2 + 2Fc2)/3
4393 reflections	(Δ/σ)max = 0.001
299 parameters	Δρmax = 0.34 e Å−3
10 restraints	Δρmin = −0.58 e Å−3

	x	y	z	Uiso*/Ueq
Cd1	0.5000	0.5000	0.5000	0.02847 (7)
Cl1	0.09644 (5)	0.653770 (19)	0.68436 (5)	0.04031 (11)
O1	0.2212 (2)	0.61643 (9)	0.6674 (2)	0.0791 (6)
O2	−0.03933 (19)	0.62083 (7)	0.6713 (2)	0.0740 (5)
O3	0.1197 (3)	0.67800 (11)	0.8235 (2)	0.0915 (7)
O4	0.0861 (3)	0.69789 (9)	0.5810 (2)	0.0915 (7)
O1W	0.24457 (16)	0.49525 (6)	0.50677 (16)	0.0390 (3)
H11	0.191 (3)	0.5138 (10)	0.443 (2)	0.058 (7)*
H12	0.214 (3)	0.5019 (9)	0.5870 (18)	0.057 (8)*
O2W	0.50795 (16)	0.59683 (5)	0.57870 (14)	0.0396 (3)
H21	0.534 (3)	0.6274 (7)	0.541 (3)	0.067 (8)*
H22	0.4296 (19)	0.6048 (11)	0.618 (3)	0.064 (8)*
N1	0.46982 (16)	0.52799 (6)	0.26042 (14)	0.0307 (3)
N2	0.33224 (18)	0.53698 (7)	0.02729 (15)	0.0390 (3)
N3	0.29425 (19)	0.45974 (7)	0.17037 (16)	0.0410 (3)
H31	0.322 (3)	0.4384 (8)	0.2423 (18)	0.052 (6)*
H32	0.235 (2)	0.4467 (9)	0.1011 (18)	0.047 (6)*
N4	0.09370 (18)	0.56440 (7)	0.29843 (16)	0.0388 (3)
N5	−0.08831 (18)	0.58548 (7)	0.09866 (17)	0.0442 (4)
N6	−0.0911 (2)	0.49855 (7)	0.2172 (2)	0.0469 (4)
H61	−0.151 (2)	0.4875 (10)	0.1456 (19)	0.048 (6)*
H62	−0.031 (2)	0.4731 (8)	0.256 (3)	0.055 (7)*
N7	0.5948 (2)	0.69581 (7)	0.44802 (18)	0.0450 (4)
N8	0.5465 (2)	0.78730 (7)	0.3350 (2)	0.0517 (4)
N9	0.3655 (3)	0.74176 (11)	0.4486 (3)	0.0756 (7)
H91	0.304 (3)	0.7695 (9)	0.432 (3)	0.077 (9)*
H92	0.329 (3)	0.7163 (10)	0.500 (3)	0.079 (9)*
C1	0.5453 (2)	0.57603 (8)	0.23394 (18)	0.0374 (4)
H1	0.6196	0.5892	0.3041	0.045*
C2	0.5189 (2)	0.60663 (8)	0.1092 (2)	0.0445 (4)
H2	0.5728	0.6398	0.0927	0.053*
C3	0.4069 (2)	0.58525 (9)	0.00885 (19)	0.0436 (4)
H3	0.3827	0.6058	−0.0758	0.052*
C4	0.3672 (2)	0.50879 (7)	0.15276 (18)	0.0314 (3)
C5	−0.0272 (3)	0.63751 (9)	0.0928 (2)	0.0507 (5)
H5	−0.0691	0.6630	0.0228	0.061*
C6	0.0952 (3)	0.65560 (9)	0.1854 (2)	0.0514 (5)
H6	0.1368	0.6921	0.1791	0.062*
C7	0.1519 (2)	0.61674 (9)	0.2871 (2)	0.0456 (4)
H7	0.2347	0.6274	0.3512	0.055*
C8	−0.02538 (19)	0.55082 (8)	0.20305 (18)	0.0351 (3)
C9	0.6867 (3)	0.78674 (9)	0.3004 (2)	0.0515 (5)
H9	0.7190	0.8176	0.2485	0.062*
C10	0.7873 (3)	0.74272 (10)	0.3375 (3)	0.0541 (5)
H10	0.8859	0.7435	0.3134	0.065*
C11	0.7340 (2)	0.69784 (9)	0.4116 (2)	0.0506 (5)
H11A	0.7989	0.6673	0.4377	0.061*
C12	0.5058 (2)	0.74143 (8)	0.4095 (2)	0.0443 (4)

	U11	U22	U33	U12	U13	U23
Cd1	0.03046 (10)	0.03085 (10)	0.02343 (9)	−0.00094 (6)	0.00002 (6)	0.00250 (5)
Cl1	0.0351 (2)	0.0404 (2)	0.0463 (2)	0.00001 (17)	0.00821 (17)	0.00029 (18)
O1	0.0470 (9)	0.0858 (13)	0.1065 (15)	0.0166 (9)	0.0179 (9)	−0.0229 (11)
O2	0.0410 (8)	0.0577 (10)	0.1204 (16)	−0.0111 (7)	−0.0042 (9)	0.0201 (10)
O3	0.0815 (14)	0.1346 (19)	0.0612 (11)	−0.0055 (13)	0.0194 (10)	−0.0369 (12)
O4	0.1003 (16)	0.0766 (13)	0.0950 (15)	−0.0187 (11)	−0.0007 (12)	0.0428 (11)
O1W	0.0313 (6)	0.0494 (8)	0.0356 (7)	0.0028 (5)	0.0013 (5)	0.0050 (5)
O2W	0.0476 (7)	0.0292 (6)	0.0440 (7)	0.0020 (5)	0.0133 (6)	0.0006 (5)
N1	0.0335 (7)	0.0336 (7)	0.0243 (6)	−0.0003 (5)	0.0007 (5)	0.0016 (5)
N2	0.0413 (8)	0.0463 (8)	0.0276 (6)	0.0034 (6)	−0.0034 (6)	0.0030 (6)
N3	0.0487 (9)	0.0396 (8)	0.0320 (7)	−0.0089 (7)	−0.0069 (7)	0.0004 (6)
N4	0.0375 (8)	0.0432 (8)	0.0338 (7)	0.0055 (6)	−0.0039 (6)	−0.0007 (6)
N5	0.0398 (8)	0.0505 (9)	0.0401 (8)	0.0005 (7)	−0.0047 (6)	0.0119 (7)
N6	0.0480 (10)	0.0432 (9)	0.0463 (10)	−0.0037 (7)	−0.0091 (8)	0.0079 (7)
N7	0.0522 (10)	0.0364 (8)	0.0461 (9)	−0.0054 (7)	0.0046 (7)	0.0029 (7)
N8	0.0538 (10)	0.0419 (9)	0.0593 (10)	−0.0003 (8)	0.0061 (8)	0.0089 (8)
N9	0.0579 (13)	0.0616 (14)	0.113 (2)	0.0022 (11)	0.0351 (13)	0.0136 (13)
C1	0.0378 (9)	0.0410 (9)	0.0325 (8)	−0.0051 (7)	0.0009 (7)	0.0019 (7)
C2	0.0506 (11)	0.0431 (10)	0.0397 (9)	−0.0076 (8)	0.0054 (8)	0.0101 (8)
C3	0.0505 (11)	0.0491 (10)	0.0307 (8)	0.0048 (8)	0.0027 (7)	0.0111 (7)
C4	0.0327 (8)	0.0350 (8)	0.0264 (7)	0.0046 (6)	0.0022 (6)	−0.0012 (6)
C5	0.0529 (12)	0.0493 (11)	0.0491 (11)	0.0058 (9)	0.0018 (9)	0.0169 (9)
C6	0.0549 (12)	0.0396 (10)	0.0602 (12)	−0.0035 (9)	0.0084 (10)	0.0019 (9)
C7	0.0423 (10)	0.0480 (10)	0.0455 (10)	−0.0015 (8)	0.0006 (8)	−0.0093 (8)
C8	0.0323 (8)	0.0416 (9)	0.0311 (8)	0.0040 (7)	0.0022 (6)	0.0019 (7)
C9	0.0599 (13)	0.0458 (10)	0.0491 (11)	−0.0110 (9)	0.0079 (9)	0.0050 (9)
C10	0.0427 (11)	0.0554 (12)	0.0649 (13)	−0.0085 (9)	0.0098 (10)	−0.0018 (10)
C11	0.0462 (11)	0.0441 (10)	0.0597 (12)	0.0000 (8)	−0.0018 (9)	−0.0013 (9)
C12	0.0478 (10)	0.0378 (9)	0.0475 (10)	−0.0050 (8)	0.0061 (8)	−0.0028 (8)

Cd1—O1W	2.282 (1)	N6—C8	1.361 (2)
Cd1—O2W	2.367 (1)	N6—H61	0.85 (1)
Cd1—O1Wi	2.282 (1)	N6—H62	0.85 (1)
Cd1—N1i	2.323 (1)	N7—C11	1.321 (3)
Cd1—N1	2.323 (1)	N7—C12	1.348 (3)
Cd1—O2Wi	2.367 (1)	N8—C9	1.323 (3)
Cl1—O4	1.406 (2)	N8—C12	1.345 (3)
Cl1—O3	1.414 (2)	N9—C12	1.338 (3)
Cl1—O2	1.423 (2)	N9—H91	0.85 (1)
Cl1—O1	1.431 (2)	N9—H92	0.85 (1)
O1W—H11	0.84 (1)	C1—C2	1.366 (2)
O1W—H12	0.84 (1)	C1—H1	0.9300
O2W—H21	0.84 (1)	C2—C3	1.383 (3)
O2W—H22	0.84 (1)	C2—H2	0.9300
N1—C1	1.340 (2)	C3—H3	0.9300
N1—C4	1.358 (2)	C5—C6	1.380 (3)
N2—C3	1.324 (3)	C5—H5	0.9300
N2—C4	1.351 (2)	C6—C7	1.367 (3)
N3—C4	1.331 (2)	C6—H6	0.9300
N3—H31	0.85 (1)	C7—H7	0.9300
N3—H32	0.85 (1)	C9—C10	1.378 (3)
N4—C7	1.331 (3)	C9—H9	0.9300
N4—C8	1.344 (2)	C10—C11	1.367 (3)
N5—C5	1.329 (3)	C10—H10	0.9300
N5—C8	1.340 (2)	C11—H11A	0.9300
O1W—Cd1—O1Wi	180.0	C9—N8—C12	115.77 (18)
O1W—Cd1—N1i	88.13 (5)	C12—N9—H91	124 (2)
O1Wi—Cd1—N1i	91.87 (5)	C12—N9—H92	125 (2)
O1W—Cd1—N1	91.87 (5)	H91—N9—H92	111 (3)
O1Wi—Cd1—N1	88.13 (5)	N1—C1—C2	123.39 (16)
N1i—Cd1—N1	180.0	N1—C1—H1	118.3
O1W—Cd1—O2Wi	88.14 (5)	C2—C1—H1	118.3
O1Wi—Cd1—O2Wi	91.86 (5)	C1—C2—C3	115.88 (17)
N1i—Cd1—O2Wi	91.78 (5)	C1—C2—H2	122.1
N1—Cd1—O2Wi	88.22 (5)	C3—C2—H2	122.1
O1W—Cd1—O2W	91.86 (5)	N2—C3—C2	123.28 (16)
O1Wi—Cd1—O2W	88.14 (5)	N2—C3—H3	118.4
N1i—Cd1—O2W	88.22 (5)	C2—C3—H3	118.4
N1—Cd1—O2W	91.78 (5)	N3—C4—N2	117.09 (16)
O2Wi—Cd1—O2W	180.0	N3—C4—N1	119.05 (15)
O4—Cl1—O3	109.65 (15)	N2—C4—N1	123.85 (16)
O4—Cl1—O2	110.08 (12)	N5—C5—C6	123.28 (18)
O3—Cl1—O2	109.20 (14)	N5—C5—H5	118.4
O4—Cl1—O1	110.95 (15)	C6—C5—H5	118.4
O3—Cl1—O1	107.97 (14)	C7—C6—C5	116.11 (19)
O2—Cl1—O1	108.96 (12)	C7—C6—H6	121.9
Cd1—O1W—H11	116.4 (19)	C5—C6—H6	121.9
Cd1—O1W—H12	116 (2)	N4—C7—C6	122.90 (18)
H11—O1W—H12	109 (3)	N4—C7—H7	118.5
Cd1—O2W—H21	132.5 (19)	C6—C7—H7	118.5
Cd1—O2W—H22	110.3 (18)	N5—C8—N4	125.27 (17)
H21—O2W—H22	106 (3)	N5—C8—N6	117.33 (16)
C1—N1—C4	116.43 (14)	N4—C8—N6	117.34 (16)
C1—N1—Cd1	113.95 (10)	N8—C9—C10	123.3 (2)
C4—N1—Cd1	128.40 (11)	N8—C9—H9	118.4
C3—N2—C4	117.02 (15)	C10—C9—H9	118.4
C4—N3—H31	119.6 (16)	C11—C10—C9	116.3 (2)
C4—N3—H32	119.0 (15)	C11—C10—H10	121.9
H31—N3—H32	120 (2)	C9—C10—H10	121.9
C7—N4—C8	116.48 (16)	N7—C11—C10	123.1 (2)
C5—N5—C8	115.96 (16)	N7—C11—H11A	118.4
C8—N6—H61	115.5 (17)	C10—C11—H11A	118.4
C8—N6—H62	114.2 (18)	N9—C12—N8	116.8 (2)
H61—N6—H62	116 (2)	N9—C12—N7	117.91 (19)
C11—N7—C12	116.22 (17)	N8—C12—N7	125.3 (2)
O1W—Cd1—N1—C1	127.25 (12)	Cd1—N1—C4—N2	162.47 (13)
O1Wi—Cd1—N1—C1	−52.75 (12)	C8—N5—C5—C6	1.1 (3)
O2Wi—Cd1—N1—C1	−144.67 (12)	N5—C5—C6—C7	−0.5 (3)
O2W—Cd1—N1—C1	35.33 (12)	C8—N4—C7—C6	0.4 (3)
O1W—Cd1—N1—C4	−39.56 (14)	C5—C6—C7—N4	−0.3 (3)
O1Wi—Cd1—N1—C4	140.44 (14)	C5—N5—C8—N4	−1.1 (3)
O2Wi—Cd1—N1—C4	48.52 (14)	C5—N5—C8—N6	176.16 (19)
O2W—Cd1—N1—C4	−131.48 (14)	C7—N4—C8—N5	0.3 (3)
C4—N1—C1—C2	2.8 (3)	C7—N4—C8—N6	−176.88 (18)
Cd1—N1—C1—C2	−165.63 (16)	C12—N8—C9—C10	−0.3 (3)
N1—C1—C2—C3	0.3 (3)	N8—C9—C10—C11	1.1 (3)
C4—N2—C3—C2	1.5 (3)	C12—N7—C11—C10	−0.8 (3)
C1—C2—C3—N2	−2.6 (3)	C9—C10—C11—N7	−0.4 (3)
C3—N2—C4—N3	−178.82 (18)	C9—N8—C12—N9	178.4 (2)
C3—N2—C4—N1	2.0 (3)	C9—N8—C12—N7	−1.1 (3)
C1—N1—C4—N3	176.72 (17)	C11—N7—C12—N9	−177.8 (2)
Cd1—N1—C4—N3	−16.7 (2)	C11—N7—C12—N8	1.7 (3)
C1—N1—C4—N2	−4.1 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H11···N4	0.84 (1)	1.92 (1)	2.758 (2)	171 (3)
O1w—H12···N6ii	0.84 (1)	2.24 (1)	3.059 (3)	165 (2)
O2w—H21···N7	0.84 (1)	1.92 (1)	2.756 (2)	178 (3)
O2w—H22···O1	0.84 (1)	1.98 (1)	2.806 (2)	167 (3)
N3—H31···O2wi	0.85 (1)	2.28 (1)	3.070 (2)	154 (2)
N3—H32···N5iii	0.85 (1)	2.28 (1)	3.127 (2)	175 (2)
N6—H61···N2iii	0.85 (1)	2.23 (1)	3.071 (2)	173 (2)
N6—H62···O2ii	0.85 (1)	2.35 (1)	3.140 (2)	155 (2)
N9—H91···O3iv	0.85 (1)	2.20 (1)	3.009 (4)	159 (3)
N9—H92···O4	0.85 (1)	2.41 (2)	3.073 (3)	135 (3)

Table 1

Selected bond lengths (Å)

Cd1—O1W	2.282 (1)
Cd1—O2W	2.367 (1)
Cd1—N1	2.323 (1)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1w—H11⋯N4	0.84 (1)	1.92 (1)	2.758 (2)	171 (3)
O1w—H12⋯N6i	0.84 (1)	2.24 (1)	3.059 (3)	165 (2)
O2w—H21⋯N7	0.84 (1)	1.92 (1)	2.756 (2)	178 (3)
O2w—H22⋯O1	0.84 (1)	1.98 (1)	2.806 (2)	167 (3)
N3—H31⋯O2wii	0.85 (1)	2.28 (1)	3.070 (2)	154 (2)
N3—H32⋯N5iii	0.85 (1)	2.28 (1)	3.127 (2)	175 (2)
N6—H61⋯N2iii	0.85 (1)	2.23 (1)	3.071 (2)	173 (2)
N6—H62⋯O2i	0.85 (1)	2.35 (1)	3.140 (2)	155 (2)
N9—H91⋯O3iv	0.85 (1)	2.20 (1)	3.009 (4)	159 (3)
N9—H92⋯O4	0.85 (1)	2.41 (2)	3.073 (3)	135 (3)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .