trans,trans,trans-Diaquabis(nicotinamide-κN)bis­(2-nitro­benzoato-κO)cadmium(II) dihydrate

Zhang, K.-L.; Yang, B.; Lin, J.-G.; Ng, S.W.

doi:10.1107/S1600536809005479

metal-organic compounds

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ISSN: 2056-9890

Volume 65| Part 3| March 2009| Page m292

doi:10.1107/S1600536809005479

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trans,trans,trans-Diaquabis(nicotinamide-κN)bis(2-nitrobenzoato-κO)cadmium(II) dihydrate

Kou-Lin Zhang,^a Bo Yang,^a Jian-Guo Lin ^a and Seik Weng Ng ^b ^*

^aCollege of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou 225002, People's Republic of China, and ^bDepartment of Chemistry, University of Malaya, 50603, Kuala Lumpur, Malaysia
^*Correspondence e-mail: seikweng@um.edu.my

(Received 21 January 2009; accepted 16 February 2009; online 21 February 2009)

The cadmium atom in the title compound, [Cd(C₇H₄NO₄)₂(C₆H₆N₂O)₂(H₂O)₂]·2H₂O, lies on a center of inversion in an all-trans octahedral environment. In the crystal, the complex interacts with the uncoordinated water molecules through O—H⋯O and N—H⋯O hydrogen bonds, forming a layered network.

Related literature

There are several examples of diaquadi(arylcarboxylato)di(nicotinamide)metal(II) compounds. For recent examples, see: Hökelek & Necefoğlu (2007a ,b ); Hökelek et al. (2007 ); Koksharova et al. (2006 ); Şahin et al. (2007a ,b ); Stachova et al. (2006 ); Çaylak et al. (2007 ).

Experimental

Crystal data

[Cd(C₇H₄NO₄)₂(C₆H₆N₂O)₂(H₂O)₂]·2H₂O
M_r = 760.94
Monoclinic, P 2₁ /n
a = 7.9365 (8) Å
b = 19.589 (2) Å
c = 10.059 (1) Å
β = 103.178 (2)°
V = 1522.6 (3) Å³
Z = 2
Mo Kα radiation
μ = 0.80 mm⁻¹
T = 293 K
0.50 × 0.18 × 0.18 mm

Data collection

Bruker SMART area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.619, T_max = 0.866
4427 measured reflections
2651 independent reflections
2396 reflections with I > 2σ(I)
R_int = 0.016

Refinement

R[F² > 2σ(F²)] = 0.034
wR(F²) = 0.093
S = 1.13
2651 reflections
246 parameters
9 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.42 e Å⁻³
Δρ_min = −1.04 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1w—H11⋯O2w	0.85 (4)	1.92 (4)	2.764 (4)	174 (4)
O1w—H12⋯O2ⁱ	0.85 (4)	1.95 (5)	2.718 (4)	150 (4)
O2w—H21⋯O5ⁱ	0.85 (3)	2.08 (3)	2.910 (4)	166 (4)
O2w—H22⋯O1ⁱⁱ	0.85 (3)	2.00 (1)	2.846 (3)	177 (5)
N3—H31⋯O2ⁱⁱⁱ	0.85 (3)	2.22 (2)	3.038 (4)	165 (4)
N3—H32⋯O5^iv	0.85 (3)	2.05 (3)	2.873 (4)	164 (4)
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) -x+2, -y+1, -z+1; (iii) x, y, z+1; (iv) -x, -y+1, -z+2.

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: 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/S1600536809005479/pv2136sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536809005479/pv2136Isup2.hkl

checkCIF report

Related literature top

There are several examples of diaquadi(arylcarboxylato)di(nicotinamide)metal(II) compounds. For recent examples, see: Hökelek & Necefoğlu (2007a,b); Hökelek et al. (2007); Koksharova et al. (2006); Şahin et al. (2007a,b); Stachova et al. (2006); Çaylak et al. (2007).

Experimental top

A water/methanol (1:1 v/v) solution (3 ml) of cadmium nitrate trihydrate (0.082 g, 0.3 mmol) was added to a water/methanol (1:1 v/v) solution (3 ml) of 2-nitrobenzoic acid (0.100 g, 0.6 mmol), sodium hydroxide (0.024 g, 0.6 mmol) and nicotinamide (0.073 g, 0.6 mmol). A white powder was obtained after several days; this was recrystallized from DMF/methanol (3:1 v/v) to give colorless crystals in 50% yield. CH&N elemental analysis. Calculated for C₂₆H₂₈CdN₆O₁₄: C 41.04 H 3.68 N 11.04%; found: C 40.08, H 3.87, N 10.93%.

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT (Bruker, 2000); 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. Thermal ellipsoid plot of Cd(H₂O)₂(C₇H₄NO₄)₂(C₆H₆N₂O)₂.2H₂O; displacement ellipsoids are drawn at the 50% probabability level, and H atoms as spheres of arbitrary radii.

trans,trans,trans-Diaquabis(nicotinamide-κN)bis(2- nitrobenzoato-κO)cadmium(II) dihydrate top

Crystal data top

[Cd(C₇H₄NO₄)₂(C₆H₆N₂O)₂(H₂O)₂]·2H₂O	F(000) = 772
M_r = 760.94	D_x = 1.660 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 3417 reflections
a = 7.9365 (8) Å	θ = 2.1–25.1°
b = 19.589 (2) Å	µ = 0.80 mm⁻¹
c = 10.059 (1) Å	T = 293 K
β = 103.178 (2)°	Rod, colorless
V = 1522.6 (3) Å³	0.50 × 0.18 × 0.18 mm
Z = 2

Data collection top

Bruker SMART area-detector diffractometer	2651 independent reflections
Radiation source: medium-focus sealed tube	2396 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.016
ϕ and ω scans	θ_max = 25.1°, θ_min = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −9→3
T_min = 0.619, T_max = 0.866	k = −20→23
4427 measured reflections	l = −11→11

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)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.093	H atoms treated by a mixture of independent and constrained refinement
S = 1.13	w = 1/[σ²(F_o²) + (0.0433P)² + 2.3534P] where P = (F_o² + 2F_c²)/3
2651 reflections	(Δ/σ)_max = 0.001
246 parameters	Δρ_max = 0.42 e Å⁻³
9 restraints	Δρ_min = −1.04 e Å⁻³

Crystal data top

[Cd(C₇H₄NO₄)₂(C₆H₆N₂O)₂(H₂O)₂]·2H₂O	V = 1522.6 (3) Å³
M_r = 760.94	Z = 2
Monoclinic, P2₁/n	Mo Kα radiation
a = 7.9365 (8) Å	µ = 0.80 mm⁻¹
b = 19.589 (2) Å	T = 293 K
c = 10.059 (1) Å	0.50 × 0.18 × 0.18 mm
β = 103.178 (2)°

Data collection top

Bruker SMART area-detector diffractometer	2651 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	2396 reflections with I > 2σ(I)
T_min = 0.619, T_max = 0.866	R_int = 0.016
4427 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.034	9 restraints
wR(F²) = 0.093	H atoms treated by a mixture of independent and constrained refinement
S = 1.13	Δρ_max = 0.42 e Å⁻³
2651 reflections	Δρ_min = −1.04 e Å⁻³
246 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	0.02349 (13)
O1	0.6570 (3)	0.40982 (12)	0.4385 (2)	0.0312 (5)
O2	0.4256 (3)	0.36571 (14)	0.2970 (3)	0.0428 (7)
O3	0.3595 (4)	0.23243 (19)	0.1217 (4)	0.0693 (10)
O4	0.4552 (5)	0.2124 (2)	0.3355 (4)	0.0835 (12)
O5	0.0789 (4)	0.48477 (17)	0.8538 (3)	0.0505 (8)
O1W	0.7685 (3)	0.55083 (13)	0.5819 (3)	0.0362 (6)
H11	0.842 (5)	0.561 (2)	0.536 (4)	0.055 (14)*
H12	0.737 (6)	0.5868 (14)	0.616 (5)	0.082 (19)*
O2W	0.9923 (3)	0.57871 (14)	0.4149 (3)	0.0375 (6)
H21	0.987 (5)	0.556 (2)	0.342 (3)	0.079 (18)*
H22	1.097 (2)	0.581 (2)	0.460 (3)	0.050 (13)*
N1	0.4713 (4)	0.23414 (16)	0.2260 (4)	0.0438 (8)
N2	0.5129 (3)	0.44979 (15)	0.7119 (3)	0.0291 (6)
N3	0.1940 (4)	0.44256 (19)	1.0627 (3)	0.0405 (8)
H31	0.274 (4)	0.424 (2)	1.122 (3)	0.055 (13)*
H32	0.114 (4)	0.457 (2)	1.098 (3)	0.049 (12)*
C1	0.6994 (4)	0.32348 (16)	0.2832 (3)	0.0237 (6)
C2	0.6421 (4)	0.26190 (17)	0.2198 (3)	0.0282 (7)
C3	0.7386 (5)	0.22316 (19)	0.1503 (4)	0.0386 (9)
H3	0.6942	0.1829	0.1070	0.047 (12)*
C4	0.9033 (5)	0.2454 (2)	0.1459 (4)	0.0407 (9)
H4	0.9714	0.2196	0.1008	0.047 (12)*
C5	0.9655 (5)	0.3057 (2)	0.2087 (4)	0.0430 (9)
H5	1.0761	0.3205	0.2063	0.057 (13)*
C6	0.8643 (4)	0.34455 (19)	0.2755 (4)	0.0337 (8)
H6	0.9075	0.3855	0.3161	0.046 (12)*
C7	0.5842 (4)	0.36885 (16)	0.3458 (3)	0.0262 (7)
C8	0.3792 (4)	0.46351 (17)	0.7674 (3)	0.0256 (7)
H8	0.2975	0.4951	0.7238	0.044 (12)*
C9	0.3553 (4)	0.43356 (17)	0.8857 (3)	0.0273 (7)
C10	0.4767 (5)	0.3864 (2)	0.9499 (4)	0.0399 (9)
H10	0.4645	0.3648	1.0295	0.044 (11)*
C11	0.6165 (5)	0.3721 (2)	0.8941 (4)	0.0461 (10)
H11A	0.7004	0.3410	0.9362	0.055 (13)*
C12	0.6301 (5)	0.40434 (19)	0.7751 (4)	0.0352 (8)
H12A	0.7239	0.3942	0.7375	0.052 (12)*
C13	0.1972 (4)	0.45472 (18)	0.9337 (3)	0.0312 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.02157 (19)	0.0277 (2)	0.0224 (2)	−0.00033 (12)	0.00743 (13)	0.00046 (12)
O1	0.0292 (12)	0.0324 (13)	0.0303 (12)	0.0020 (10)	0.0034 (10)	−0.0075 (10)
O2	0.0268 (13)	0.0550 (17)	0.0443 (15)	0.0049 (12)	0.0033 (11)	−0.0207 (13)
O3	0.0398 (17)	0.078 (2)	0.085 (3)	−0.0141 (16)	0.0042 (17)	−0.027 (2)
O4	0.087 (3)	0.098 (3)	0.078 (3)	−0.041 (2)	0.044 (2)	0.003 (2)
O5	0.0388 (16)	0.084 (2)	0.0318 (15)	0.0297 (15)	0.0135 (12)	0.0122 (14)
O1W	0.0273 (13)	0.0406 (14)	0.0416 (15)	−0.0066 (11)	0.0094 (11)	−0.0085 (12)
O2W	0.0276 (13)	0.0452 (15)	0.0390 (15)	0.0019 (11)	0.0061 (11)	−0.0039 (12)
N1	0.0417 (19)	0.0363 (18)	0.057 (2)	−0.0114 (14)	0.0190 (17)	−0.0155 (16)
N2	0.0251 (14)	0.0348 (15)	0.0274 (15)	0.0037 (12)	0.0059 (11)	0.0027 (12)
N3	0.0366 (17)	0.066 (2)	0.0223 (15)	0.0158 (16)	0.0128 (13)	0.0093 (15)
C1	0.0281 (16)	0.0240 (16)	0.0173 (14)	0.0011 (13)	0.0015 (12)	−0.0017 (12)
C2	0.0282 (17)	0.0258 (17)	0.0313 (17)	−0.0024 (13)	0.0083 (14)	−0.0016 (14)
C3	0.051 (2)	0.0263 (18)	0.041 (2)	−0.0017 (16)	0.0154 (17)	−0.0088 (16)
C4	0.042 (2)	0.040 (2)	0.045 (2)	0.0102 (17)	0.0185 (17)	−0.0024 (17)
C5	0.0305 (19)	0.047 (2)	0.056 (3)	−0.0013 (17)	0.0203 (18)	−0.0033 (19)
C6	0.0303 (18)	0.0349 (19)	0.0359 (19)	−0.0044 (15)	0.0075 (15)	−0.0083 (15)
C7	0.0254 (16)	0.0243 (16)	0.0297 (17)	0.0019 (13)	0.0078 (13)	0.0013 (13)
C8	0.0246 (16)	0.0309 (18)	0.0201 (15)	0.0033 (13)	0.0025 (12)	0.0029 (13)
C9	0.0282 (17)	0.0336 (18)	0.0199 (15)	0.0028 (14)	0.0051 (13)	−0.0012 (13)
C10	0.042 (2)	0.053 (2)	0.0267 (18)	0.0173 (18)	0.0117 (15)	0.0150 (17)
C11	0.041 (2)	0.062 (3)	0.035 (2)	0.027 (2)	0.0095 (17)	0.0190 (19)
C12	0.0303 (18)	0.046 (2)	0.0317 (19)	0.0088 (16)	0.0117 (15)	0.0022 (16)
C13	0.0304 (18)	0.0375 (19)	0.0274 (17)	0.0051 (15)	0.0098 (14)	0.0027 (14)

Geometric parameters (Å, º) top

Cd1—O1ⁱ	2.325 (2)	C1—C2	1.391 (4)
Cd1—O1	2.325 (2)	C1—C6	1.391 (5)
Cd1—O1Wⁱ	2.326 (2)	C1—C7	1.512 (4)
Cd1—O1W	2.326 (2)	C2—C3	1.377 (5)
Cd1—N2	2.329 (3)	C3—C4	1.388 (5)
Cd1—N2ⁱ	2.329 (3)	C3—H3	0.9300
O1—C7	1.266 (4)	C4—C5	1.378 (6)
O2—C7	1.244 (4)	C4—H4	0.9300
O3—N1	1.211 (5)	C5—C6	1.386 (5)
O4—N1	1.214 (5)	C5—H5	0.9300
O5—C13	1.237 (4)	C6—H6	0.9300
O1W—H11	0.85 (4)	C8—C9	1.378 (5)
O1W—H12	0.85 (4)	C8—H8	0.9300
O2W—H21	0.85 (3)	C9—C10	1.383 (5)
O2W—H22	0.85 (3)	C9—C13	1.502 (5)
N1—C2	1.476 (4)	C10—C11	1.382 (5)
N2—C8	1.334 (4)	C10—H10	0.9300
N2—C12	1.339 (4)	C11—C12	1.379 (5)
N3—C13	1.325 (4)	C11—H11A	0.9300
N3—H31	0.84 (3)	C12—H12A	0.9300
N3—H32	0.85 (3)

O1ⁱ—Cd1—O1	180.000 (1)	C1—C2—N1	120.5 (3)
O1ⁱ—Cd1—O1Wⁱ	85.20 (9)	C2—C3—C4	118.7 (3)
O1—Cd1—O1Wⁱ	94.80 (9)	C2—C3—H3	120.7
O1ⁱ—Cd1—O1W	94.80 (9)	C4—C3—H3	120.7
O1—Cd1—O1W	85.20 (9)	C5—C4—C3	119.8 (3)
O1Wⁱ—Cd1—O1W	180.00 (12)	C5—C4—H4	120.1
O1ⁱ—Cd1—N2	89.52 (9)	C3—C4—H4	120.1
O1—Cd1—N2	90.48 (9)	C4—C5—C6	120.4 (3)
O1Wⁱ—Cd1—N2	89.36 (10)	C4—C5—H5	119.8
O1W—Cd1—N2	90.64 (10)	C6—C5—H5	119.8
O1ⁱ—Cd1—N2ⁱ	90.48 (9)	C5—C6—C1	121.4 (3)
O1—Cd1—N2ⁱ	89.52 (9)	C5—C6—H6	119.3
O1Wⁱ—Cd1—N2ⁱ	90.64 (10)	C1—C6—H6	119.3
O1W—Cd1—N2ⁱ	89.36 (10)	O2—C7—O1	125.0 (3)
N2—Cd1—N2ⁱ	180.0	O2—C7—C1	117.4 (3)
C7—O1—Cd1	119.7 (2)	O1—C7—C1	117.5 (3)
Cd1—O1W—H11	126 (3)	N2—C8—C9	123.7 (3)
Cd1—O1W—H12	100 (3)	N2—C8—H8	118.2
H11—O1W—H12	109 (4)	C9—C8—H8	118.2
H21—O2W—H22	109.4 (17)	C8—C9—C10	118.0 (3)
O3—N1—O4	124.7 (4)	C8—C9—C13	116.7 (3)
O3—N1—C2	118.2 (4)	C10—C9—C13	125.3 (3)
O4—N1—C2	117.1 (4)	C11—C10—C9	118.9 (3)
C8—N2—C12	117.9 (3)	C11—C10—H10	120.5
C8—N2—Cd1	115.1 (2)	C9—C10—H10	120.5
C12—N2—Cd1	126.6 (2)	C12—C11—C10	119.3 (3)
C13—N3—H31	126 (3)	C12—C11—H11A	120.4
C13—N3—H32	122 (2)	C10—C11—H11A	120.4
H31—N3—H32	111.4 (18)	N2—C12—C11	122.2 (3)
C2—C1—C6	116.4 (3)	N2—C12—H12A	118.9
C2—C1—C7	122.4 (3)	C11—C12—H12A	118.9
C6—C1—C7	121.0 (3)	O5—C13—N3	122.8 (3)
C3—C2—C1	123.3 (3)	O5—C13—C9	119.2 (3)
C3—C2—N1	116.2 (3)	N3—C13—C9	118.0 (3)

O1Wⁱ—Cd1—O1—C7	22.2 (2)	C4—C5—C6—C1	1.0 (6)
O1W—Cd1—O1—C7	−157.8 (2)	C2—C1—C6—C5	−0.3 (5)
N2—Cd1—O1—C7	111.6 (2)	C7—C1—C6—C5	−174.8 (3)
N2ⁱ—Cd1—O1—C7	−68.4 (2)	Cd1—O1—C7—O2	−11.8 (5)
O1ⁱ—Cd1—N2—C8	29.7 (2)	Cd1—O1—C7—C1	163.9 (2)
O1—Cd1—N2—C8	−150.3 (2)	C2—C1—C7—O2	−27.5 (5)
O1Wⁱ—Cd1—N2—C8	−55.5 (2)	C6—C1—C7—O2	146.7 (3)
O1W—Cd1—N2—C8	124.5 (2)	C2—C1—C7—O1	156.4 (3)
O1ⁱ—Cd1—N2—C12	−157.2 (3)	C6—C1—C7—O1	−29.4 (4)
O1—Cd1—N2—C12	22.8 (3)	C12—N2—C8—C9	0.0 (5)
O1Wⁱ—Cd1—N2—C12	117.6 (3)	Cd1—N2—C8—C9	173.7 (3)
O1W—Cd1—N2—C12	−62.4 (3)	N2—C8—C9—C10	−0.3 (5)
C6—C1—C2—C3	−1.2 (5)	N2—C8—C9—C13	−179.8 (3)
C7—C1—C2—C3	173.2 (3)	C8—C9—C10—C11	0.7 (6)
C6—C1—C2—N1	178.0 (3)	C13—C9—C10—C11	−179.9 (4)
C7—C1—C2—N1	−7.5 (5)	C9—C10—C11—C12	−0.8 (7)
O3—N1—C2—C3	−69.1 (5)	C8—N2—C12—C11	−0.1 (6)
O4—N1—C2—C3	108.4 (4)	Cd1—N2—C12—C11	−173.0 (3)
O3—N1—C2—C1	111.6 (4)	C10—C11—C12—N2	0.6 (7)
O4—N1—C2—C1	−70.9 (5)	C8—C9—C13—O5	15.8 (5)
C1—C2—C3—C4	1.9 (6)	C10—C9—C13—O5	−163.7 (4)
N1—C2—C3—C4	−177.4 (3)	C8—C9—C13—N3	−161.5 (3)
C2—C3—C4—C5	−1.1 (6)	C10—C9—C13—N3	19.0 (6)
C3—C4—C5—C6	−0.3 (6)

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···O2w	0.85 (4)	1.92 (4)	2.764 (4)	174 (4)
O1w—H12···O2ⁱ	0.85 (4)	1.95 (5)	2.718 (4)	150 (4)
O2w—H21···O5ⁱ	0.85 (3)	2.08 (3)	2.910 (4)	166 (4)
O2w—H22···O1ⁱⁱ	0.85 (3)	2.00 (1)	2.846 (3)	177 (5)
N3—H31···O2ⁱⁱⁱ	0.85 (3)	2.22 (2)	3.038 (4)	165 (4)
N3—H32···O5^iv	0.85 (3)	2.05 (3)	2.873 (4)	164 (4)

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

Experimental details

Crystal data
Chemical formula	[Cd(C₇H₄NO₄)₂(C₆H₆N₂O)₂(H₂O)₂]·2H₂O
M_r	760.94
Crystal system, space group	Monoclinic, P2₁/n
Temperature (K)	293
a, b, c (Å)	7.9365 (8), 19.589 (2), 10.059 (1)
β (°)	103.178 (2)
V (Å³)	1522.6 (3)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	0.80
Crystal size (mm)	0.50 × 0.18 × 0.18

Data collection
Diffractometer	Bruker SMART area-detector diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.619, 0.866
No. of measured, independent and observed [I > 2σ(I)] reflections	4427, 2651, 2396
R_int	0.016
(sin θ/λ)_max (Å⁻¹)	0.597

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.034, 0.093, 1.13
No. of reflections	2651
No. of parameters	246
No. of restraints	9
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.42, −1.04

Computer programs: SMART (Bruker, 2000), SAINT (Bruker, 2000), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), X-SEED (Barbour, 2001), publCIF (Westrip, 2009).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H11···O2w	0.85 (4)	1.92 (4)	2.764 (4)	174 (4)
O1w—H12···O2ⁱ	0.85 (4)	1.95 (5)	2.718 (4)	150 (4)
O2w—H21···O5ⁱ	0.85 (3)	2.08 (3)	2.910 (4)	166 (4)
O2w—H22···O1ⁱⁱ	0.85 (3)	2.00 (1)	2.846 (3)	177 (5)
N3—H31···O2ⁱⁱⁱ	0.85 (3)	2.22 (2)	3.038 (4)	165 (4)
N3—H32···O5^iv	0.85 (3)	2.05 (3)	2.873 (4)	164 (4)

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

Acknowledgements

We thank the Foundation of Jiangsu Provincial Key Program of Physical Chemistry in Yangzhou 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
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Çaylak, N., Hökelek, T. & Necefoğlu, H. (2007). Acta Cryst. E63, m1341–m1343. Web of Science CSD CrossRef IUCr Journals Google Scholar
Hökelek, T., Çaylak, N. & Necefoğlu, H. (2007). Acta Cryst. E63, m1873–m1874. Web of Science CSD CrossRef IUCr Journals Google Scholar
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Volume 65| Part 3| March 2009| Page m292

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metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

trans,trans,trans-Di­aquabis(nicotinamide-κN)bis­­(2-nitro­benzoato-κO)cadmium(II) dihydrate

Related literature

Experimental

Crystal data

Data collection

Refinement

Supporting information

Acknowledgements

References

metal-organic compounds

trans,trans,trans-Diaquabis(nicotinamide-κN)bis(2-nitrobenzoato-κO)cadmium(II) dihydrate