Diaqua­bis[N-(2-pyridylmeth­yl)benzamide-κ²N,O]cadmium(II) dinitrate

In the title compound, [Cd(C₁₃H₁₂N₂O)₂(H₂O)₂](NO₃)₂, the Cd atom, located on a twofold rotation axis, is octa­hedrally coordinated by O and N atoms from two benzamide ligands, and two O atoms from water mol­ecules also located on the twofold axis. Mol­ecules are linked into chains along the b axis by O—H...O hydrogen bonds. The packing is further stabilized into a three-dimensional framework by N—H...O inter­action.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.034
• wR factor = 0.083
• Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.53
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cd1
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N3
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003); software used to prepare material for publication: SHELXTL and PARST (Nardelli, 1995).

Diaquabis[N-(2-pyridylmethyl)benzamide-k²N,O]cadmium(II) dinitrate

Crystal data

[Cd(C13H12N2O)2(H2O)2](NO3)2	F(000) = 1408
Mr = 694.94	Dx = 1.576 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 2586 reflections
a = 15.7144 (10) Å	θ = 2.6–22.8°
b = 9.1003 (6) Å	µ = 0.81 mm^−1
c = 21.2585 (13) Å	T = 293 K
β = 105.547 (1)°	Needle, colorless
V = 2928.9 (3) Å^3	0.32 × 0.06 × 0.04 mm
Z = 4

Data collection

Siemens SMART 1000 CCD area-detector diffractometer	2886 independent reflections
Radiation source: fine-focus sealed tube	2549 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.027
Detector resolution: 8.33 pixels mm^-1	θmax = 26.0°, θmin = 2.0°
ω scans	h = −18→19
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	k = −11→9
Tmin = 0.781, Tmax = 0.968	l = −26→25
7992 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.083	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0446P)^2 + 1.1414P] where P = (Fo^2 + 2Fc^2)/3
2886 reflections	(Δ/σ)max = 0.001
202 parameters	Δρmax = 0.60 e Å^−3
2 restraints	Δρmin = −0.24 e Å^−3

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	Occ. (<1)
Cd1	0.0000	0.44820 (3)	0.2500	0.04188 (12)
O1W	0.0000	0.7029 (4)	0.2500	0.0751 (10)
H1WA	−0.015 (5)	0.760 (7)	0.218 (2)	0.090*	0.50
O2W	0.0000	0.1966 (4)	0.2500	0.0803 (10)
H2WA	−0.034 (5)	0.139 (8)	0.224 (3)	0.096*	0.50
O1	0.01851 (13)	0.4803 (3)	0.14806 (10)	0.0543 (5)
O2	0.45684 (18)	0.4363 (3)	0.16263 (16)	0.0942 (10)
O3	0.3291 (2)	0.3569 (5)	0.1128 (2)	0.1504 (18)
O4	0.34212 (19)	0.5698 (3)	0.14924 (17)	0.0910 (9)
N1	0.15983 (17)	0.4427 (3)	0.14912 (13)	0.0606 (7)
H1	0.2031	0.4703	0.1343	0.073*
N2	0.15183 (15)	0.4429 (3)	0.29642 (12)	0.0477 (6)
C1	−0.0049 (2)	0.6904 (4)	0.05061 (15)	0.0584 (8)
H1A	−0.0474	0.6812	0.0735	0.070*
C2	−0.0188 (2)	0.7865 (4)	−0.00131 (17)	0.0739 (10)
H2	−0.0702	0.8425	−0.0129	0.089*
C3	0.0432 (3)	0.7997 (4)	−0.03612 (16)	0.0735 (10)
H3	0.0334	0.8633	−0.0716	0.088*
C4	0.1191 (2)	0.7192 (4)	−0.01831 (15)	0.0662 (9)
H4	0.1614	0.7294	−0.0414	0.079*
C5	0.1339 (2)	0.6234 (4)	0.03330 (15)	0.0588 (8)
H5	0.1856	0.5684	0.0447	0.071*
C6	0.07124 (19)	0.6081 (3)	0.06891 (13)	0.0472 (7)
C7	0.08239 (19)	0.5058 (4)	0.12534 (14)	0.0468 (7)
C8	0.1761 (2)	0.3282 (4)	0.19932 (15)	0.0639 (9)
H8A	0.2183	0.2584	0.1908	0.077*
H8B	0.1214	0.2759	0.1965	0.077*
C9	0.21091 (19)	0.3876 (4)	0.26734 (15)	0.0518 (7)
C10	0.3004 (2)	0.3853 (4)	0.29902 (18)	0.0679 (10)
H10	0.3403	0.3464	0.2781	0.081*
C11	0.3302 (2)	0.4403 (4)	0.3612 (2)	0.0736 (11)
H11	0.3900	0.4389	0.3828	0.088*
C12	0.2703 (2)	0.4970 (4)	0.39072 (18)	0.0668 (9)
H12	0.2885	0.5353	0.4328	0.080*
C13	0.1823 (2)	0.4964 (4)	0.35677 (16)	0.0560 (8)
H13	0.1418	0.5354	0.3771	0.067*
N3	0.3756 (2)	0.4528 (4)	0.14121 (16)	0.0660 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03339 (17)	0.04555 (19)	0.04646 (18)	0.000	0.01028 (12)	0.000
O1W	0.099 (3)	0.048 (2)	0.068 (2)	0.000	0.003 (2)	0.000
O2W	0.105 (3)	0.043 (2)	0.091 (3)	0.000	0.021 (2)	0.000
O1	0.0425 (11)	0.0734 (15)	0.0499 (12)	0.0027 (10)	0.0177 (9)	0.0044 (10)
O2	0.0537 (16)	0.116 (3)	0.112 (2)	0.0166 (14)	0.0205 (15)	0.0398 (18)
O3	0.092 (2)	0.116 (3)	0.263 (5)	−0.037 (2)	0.082 (3)	−0.090 (3)
O4	0.0713 (18)	0.076 (2)	0.131 (3)	0.0118 (14)	0.0356 (17)	−0.0024 (17)
N1	0.0485 (15)	0.080 (2)	0.0609 (16)	0.0120 (13)	0.0272 (13)	0.0109 (14)
N2	0.0386 (13)	0.0523 (15)	0.0530 (14)	0.0047 (11)	0.0139 (11)	0.0057 (12)
C1	0.0482 (17)	0.069 (2)	0.0591 (18)	−0.0029 (15)	0.0161 (14)	0.0030 (16)
C2	0.062 (2)	0.082 (3)	0.072 (2)	0.0066 (19)	0.0093 (18)	0.020 (2)
C3	0.083 (3)	0.081 (3)	0.0552 (19)	−0.007 (2)	0.0164 (18)	0.0124 (19)
C4	0.074 (2)	0.080 (3)	0.0505 (18)	−0.011 (2)	0.0267 (17)	−0.0018 (18)
C5	0.0579 (19)	0.070 (2)	0.0527 (17)	−0.0013 (17)	0.0224 (15)	−0.0032 (17)
C6	0.0489 (16)	0.0533 (17)	0.0393 (14)	−0.0055 (14)	0.0113 (12)	−0.0079 (13)
C7	0.0423 (16)	0.0546 (17)	0.0442 (15)	−0.0015 (13)	0.0131 (13)	−0.0110 (13)
C8	0.063 (2)	0.062 (2)	0.072 (2)	0.0231 (17)	0.0285 (17)	0.0047 (18)
C9	0.0468 (17)	0.0492 (17)	0.0615 (18)	0.0119 (14)	0.0181 (14)	0.0134 (15)
C10	0.0426 (17)	0.076 (2)	0.089 (3)	0.0203 (16)	0.0246 (17)	0.021 (2)
C11	0.0400 (18)	0.087 (3)	0.086 (3)	0.0063 (17)	0.0027 (17)	0.027 (2)
C12	0.0466 (19)	0.078 (2)	0.068 (2)	−0.0068 (17)	0.0009 (17)	0.0090 (19)
C13	0.0426 (16)	0.067 (2)	0.0586 (19)	−0.0014 (15)	0.0143 (14)	−0.0002 (16)
N3	0.0581 (18)	0.062 (2)	0.086 (2)	−0.0027 (15)	0.0325 (16)	0.0111 (17)

Geometric parameters (Å, º)

Cd1—O1^i	2.2811 (19)	C2—C3	1.378 (5)
Cd1—O1	2.2811 (19)	C2—H2	0.9300
Cd1—O2W	2.290 (3)	C3—C4	1.364 (5)
Cd1—O1W	2.318 (4)	C3—H3	0.9300
Cd1—N2^i	2.325 (2)	C4—C5	1.372 (4)
Cd1—N2	2.325 (2)	C4—H4	0.9300
O1W—H1WA	0.843 (10)	C5—C6	1.400 (4)
O2W—H2WA	0.845 (10)	C5—H5	0.9300
O1—C7	1.247 (3)	C6—C7	1.491 (4)
O2—N3	1.245 (4)	C8—C9	1.503 (4)
O3—N3	1.193 (4)	C8—H8A	0.9700
O4—N3	1.220 (4)	C8—H8B	0.9700
N1—C7	1.317 (4)	C9—C10	1.387 (4)
N1—C8	1.464 (4)	C10—C11	1.374 (5)
N1—H1	0.8600	C10—H10	0.9300
N2—C13	1.335 (4)	C11—C12	1.364 (5)
N2—C9	1.343 (4)	C11—H11	0.9300
C1—C6	1.377 (4)	C12—C13	1.378 (4)
C1—C2	1.379 (4)	C12—H12	0.9300
C1—H1A	0.9300	C13—H13	0.9300
O1^i—Cd1—O1	165.29 (12)	C5—C4—H4	119.6
O1^i—Cd1—O2W	97.35 (6)	C4—C5—C6	120.2 (3)
O1—Cd1—O2W	97.35 (6)	C4—C5—H5	119.9
O1^i—Cd1—O1W	82.65 (6)	C6—C5—H5	119.9
O1—Cd1—O1W	82.65 (6)	C1—C6—C5	118.5 (3)
O2W—Cd1—O1W	180.000 (1)	C1—C6—C7	118.2 (3)
O1^i—Cd1—N2^i	91.62 (8)	C5—C6—C7	123.3 (3)
O1—Cd1—N2^i	88.69 (8)	O1—C7—N1	121.8 (3)
O2W—Cd1—N2^i	88.80 (6)	O1—C7—C6	119.6 (3)
O1W—Cd1—N2^i	91.20 (6)	N1—C7—C6	118.5 (3)
O1^i—Cd1—N2	88.69 (8)	N1—C8—C9	113.2 (3)
O1—Cd1—N2	91.62 (8)	N1—C8—H8A	108.9
O2W—Cd1—N2	88.80 (6)	C9—C8—H8A	108.9
O1W—Cd1—N2	91.20 (6)	N1—C8—H8B	108.9
N2^i—Cd1—N2	177.61 (12)	C9—C8—H8B	108.9
Cd1—O1W—H1WA	128 (5)	H8A—C8—H8B	107.8
Cd1—O2W—H2WA	129 (6)	N2—C9—C10	121.2 (3)
C7—O1—Cd1	135.45 (19)	N2—C9—C8	117.3 (3)
C7—N1—C8	123.5 (3)	C10—C9—C8	121.5 (3)
C7—N1—H1	118.2	C11—C10—C9	120.1 (3)
C8—N1—H1	118.2	C11—C10—H10	120.0
C13—N2—C9	117.7 (3)	C9—C10—H10	120.0
C13—N2—Cd1	117.57 (19)	C12—C11—C10	118.8 (3)
C9—N2—Cd1	124.7 (2)	C12—C11—H11	120.6
C6—C1—C2	120.7 (3)	C10—C11—H11	120.6
C6—C1—H1A	119.7	C11—C12—C13	118.5 (4)
C2—C1—H1A	119.7	C11—C12—H12	120.8
C3—C2—C1	120.2 (3)	C13—C12—H12	120.8
C3—C2—H2	119.9	N2—C13—C12	123.8 (3)
C1—C2—H2	119.9	N2—C13—H13	118.1
C4—C3—C2	119.7 (3)	C12—C13—H13	118.1
C4—C3—H3	120.1	O3—N3—O4	118.8 (4)
C2—C3—H3	120.1	O3—N3—O2	121.8 (4)
C3—C4—C5	120.7 (3)	O4—N3—O2	119.5 (3)
C3—C4—H4	119.6

Symmetry code: (i) −x, y, −z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O2^ii	0.84 (1)	1.96 (2)	2.783 (4)	164 (8)
O2W—H2WA···O2^iii	0.85 (1)	2.23 (5)	2.974 (4)	146 (8)
O2W—H2WA···O4^iii	0.85 (1)	2.25 (4)	3.037 (4)	156 (8)
N1—H1···O3	0.86	2.38	3.062 (4)	136
N1—H1···O4	0.86	2.31	3.089 (4)	151

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