Bis(2-amino­pyrazine-κN1)tetra­aqua­cadmium(II) bis­(perchlorate)–2-amino­pyrazine (1/4)

Cheng, X.-L.; Gao, S.; Ng, S.W.

doi:10.1107/S1600536809048387

metal-organic compounds

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ISSN: 2056-9890

Volume 65| Part 12| December 2009| Page m1634

doi:10.1107/S1600536809048387

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Bis(2-aminopyrazine-κN¹)tetraaquacadmium(II) bis(perchlorate)–2-aminopyrazine (1/4)

Xiao-Li Cheng,^a Shan Gao ^a and Seik Weng Ng ^b ^*

^aCollege of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, People's Republic of China, and ^bDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia
^*Correspondence e-mail: seikweng@um.edu.my

(Received 14 November 2009; accepted 14 November 2009; online 21 November 2009)

In the title compound, [Cd(C₄H₅N₃)₂(H₂O)₄](ClO₄)₂·4C₄H₅N₃, the Cd^II atom (site symmetry $[\overline{1}]$ ) is coordinated by two N-heterocycles and four water molecules, resulting in a distorted trans-CdN₂O₄ octahedral geometry for the metal. In the crystal, the cation, anion and free N-heterocycle molecules 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_r = 954.02
Monoclinic, P 2₁ /c
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[F² > 2σ(F²)] = 0.026
wR(F²) = 0.072
S = 1.08
4393 reflections
299 parameters
10 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.34 e Å⁻³
Δρ_min = −0.58 e Å⁻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⋯O3^iv	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) -x, -y+1, -z+1; (ii) -x+1, -y+1, -z+1; (iii) -x, -y+1, -z; (iv) $[x, -y+{\script{3\over 2}}, z-{\script{1\over 2}}]$ .

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 ).

Supporting information

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

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

checkCIF report

Related literature top

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

Experimental top

To an aqueous solution of 2-aminopyrimidine (0.19 g, 2 mmol) was added cadmium perchlorate hydrate (0.662 g, 2 mmol). Colorless prisms of (I) separated from the solution after a few days.

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO (Rigaku, 1998); 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).

Figures top

Fig. 1. The molecular structure of (I) shown at the 50% probability level; hydrogen atoms are drawn as spheres of arbitrary radius. Unlabelled atoms are generated by the symmetry operation (1–x, 1–y, 1–z).

Bis(2-aminopyrazine-κN¹)tetraaquacadmium(II) bis(perchlorate)–2-aminopyrazine (1/4) top

Crystal data top

[Cd(C₄H₅N₃)₂(H₂O)₄](ClO₄)₂·4C₄H₅N₃	F(000) = 972
M_r = 954.02	D_x = 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

Data collection top

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

Refinement top

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(F_o²) + (0.041P)² + 0.6531P] where P = (F_o² + 2F_c²)/3
4393 reflections	(Δ/σ)_max = 0.001
299 parameters	Δρ_max = 0.34 e Å⁻³
10 restraints	Δρ_min = −0.58 e Å⁻³

Crystal data top

[Cd(C₄H₅N₃)₂(H₂O)₄](ClO₄)₂·4C₄H₅N₃	V = 1923.76 (7) Å³
M_r = 954.02	Z = 2
Monoclinic, P2₁/c	Mo Kα radiation
a = 8.8912 (2) Å	µ = 0.79 mm⁻¹
b = 23.2402 (4) Å	T = 293 K
c = 9.3689 (2) Å	0.18 × 0.15 × 0.15 mm
β = 96.4263 (7)°

Data collection top

Rigaku R-AXIS RAPID IP diffractometer	4393 independent reflections
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	3982 reflections with I > 2σ(I)
T_min = 0.871, T_max = 0.891	R_int = 0.024
18645 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.026	10 restraints
wR(F²) = 0.072	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	Δρ_max = 0.34 e Å⁻³
4393 reflections	Δρ_min = −0.58 e Å⁻³
299 parameters

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

	x	y	z	U_iso*/U_eq
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)

Atomic displacement parameters (Å²) top

	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)

Geometric parameters (Å, º) top

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)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º) top

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···O3^iv	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) −x+1, −y+1, −z+1; (ii) −x, −y+1, −z+1; (iii) −x, −y+1, −z; (iv) x, −y+3/2, z−1/2.

Experimental details

Crystal data
Chemical formula	[Cd(C₄H₅N₃)₂(H₂O)₄](ClO₄)₂·4C₄H₅N₃
M_r	954.02
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	293
a, b, c (Å)	8.8912 (2), 23.2402 (4), 9.3689 (2)
β (°)	96.4263 (7)
V (Å³)	1923.76 (7)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	0.79
Crystal size (mm)	0.18 × 0.15 × 0.15

Data collection
Diffractometer	Rigaku R-AXIS RAPID IP diffractometer
Absorption correction	Multi-scan (ABSCOR; Higashi, 1995)
T_min, T_max	0.871, 0.891
No. of measured, independent and observed [I > 2σ(I)] reflections	18645, 4393, 3982
R_int	0.024
(sin θ/λ)_max (Å⁻¹)	0.649

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.026, 0.072, 1.08
No. of reflections	4393
No. of parameters	299
No. of restraints	10
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.34, −0.58

Computer programs: RAPID-AUTO (Rigaku, 1998), CrystalClear (Rigaku/MSC, 2002), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), X-SEED (Barbour, 2001), publCIF (Westrip, 2009).

Selected bond lengths (Å) top

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

Hydrogen-bond geometry (Å, º) top

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···O3^iv	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) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) −x, −y+1, −z; (iv) x, −y+3/2, z−1/2.

Acknowledgements

We thank the Key Project of Natural Science Foundation of Heilongjiang Province (No. ZD200903), the Scientific Fund of Remarkable Teachers of Heilongjiang Province (No. 1054 G036), Heilongjiang University and the University of Malaya for supporting this study.

References

Barbour, L. J. (2001). J. Supramol. Chem. 1, 189–191. CrossRef CAS Google Scholar
Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. Google Scholar
Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan. Google Scholar
Rigaku/MSC (2002). CrystalClear. Rigaku/MSC Inc., The Woodlands, Texas, USA. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Tai, X.-S., Feng, Y.-M. & Wang, L.-T. (2008). Acta Cryst. E64, m537. Web of Science CSD CrossRef IUCr Journals Google Scholar
Westrip, S. P. (2009). publCIF. In preparation. Google Scholar

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