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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805042704/dn6283sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805042704/dn6283Isup2.hkl
Contains datablock I

CCDC reference: 298425

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

Computing details top

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 top
Crystal data top
[Cd(C13H12N2O)2(H2O)2](NO3)2F(000) = 1408
Mr = 694.94Dx = 1.576 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 2586 reflections
a = 15.7144 (10) Åθ = 2.6–22.8°
b = 9.1003 (6) ŵ = 0.81 mm1
c = 21.2585 (13) ÅT = 293 K
β = 105.547 (1)°Needle, colorless
V = 2928.9 (3) Å30.32 × 0.06 × 0.04 mm
Z = 4
Data collection top
Siemens SMART 1000 CCD area-detector
diffractometer
2886 independent reflections
Radiation source: fine-focus sealed tube2549 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
Detector resolution: 8.33 pixels mm-1θmax = 26.0°, θmin = 2.0°
ω scansh = 1819
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 119
Tmin = 0.781, Tmax = 0.968l = 2625
7992 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.083H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0446P)2 + 1.1414P]
where P = (Fo2 + 2Fc2)/3
2886 reflections(Δ/σ)max = 0.001
202 parametersΔρmax = 0.60 e Å3
2 restraintsΔρmin = 0.24 e Å3
Special details top

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 (Å2) top
xyzUiso*/UeqOcc. (<1)
Cd10.00000.44820 (3)0.25000.04188 (12)
O1W0.00000.7029 (4)0.25000.0751 (10)
H1WA0.015 (5)0.760 (7)0.218 (2)0.090*0.50
O2W0.00000.1966 (4)0.25000.0803 (10)
H2WA0.034 (5)0.139 (8)0.224 (3)0.096*0.50
O10.01851 (13)0.4803 (3)0.14806 (10)0.0543 (5)
O20.45684 (18)0.4363 (3)0.16263 (16)0.0942 (10)
O30.3291 (2)0.3569 (5)0.1128 (2)0.1504 (18)
O40.34212 (19)0.5698 (3)0.14924 (17)0.0910 (9)
N10.15983 (17)0.4427 (3)0.14912 (13)0.0606 (7)
H10.20310.47030.13430.073*
N20.15183 (15)0.4429 (3)0.29642 (12)0.0477 (6)
C10.0049 (2)0.6904 (4)0.05061 (15)0.0584 (8)
H1A0.04740.68120.07350.070*
C20.0188 (2)0.7865 (4)0.00131 (17)0.0739 (10)
H20.07020.84250.01290.089*
C30.0432 (3)0.7997 (4)0.03612 (16)0.0735 (10)
H30.03340.86330.07160.088*
C40.1191 (2)0.7192 (4)0.01831 (15)0.0662 (9)
H40.16140.72940.04140.079*
C50.1339 (2)0.6234 (4)0.03330 (15)0.0588 (8)
H50.18560.56840.04470.071*
C60.07124 (19)0.6081 (3)0.06891 (13)0.0472 (7)
C70.08239 (19)0.5058 (4)0.12534 (14)0.0468 (7)
C80.1761 (2)0.3282 (4)0.19932 (15)0.0639 (9)
H8A0.21830.25840.19080.077*
H8B0.12140.27590.19650.077*
C90.21091 (19)0.3876 (4)0.26734 (15)0.0518 (7)
C100.3004 (2)0.3853 (4)0.29902 (18)0.0679 (10)
H100.34030.34640.27810.081*
C110.3302 (2)0.4403 (4)0.3612 (2)0.0736 (11)
H110.39000.43890.38280.088*
C120.2703 (2)0.4970 (4)0.39072 (18)0.0668 (9)
H120.28850.53530.43280.080*
C130.1823 (2)0.4964 (4)0.35677 (16)0.0560 (8)
H130.14180.53540.37710.067*
N30.3756 (2)0.4528 (4)0.14121 (16)0.0660 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03339 (17)0.04555 (19)0.04646 (18)0.0000.01028 (12)0.000
O1W0.099 (3)0.048 (2)0.068 (2)0.0000.003 (2)0.000
O2W0.105 (3)0.043 (2)0.091 (3)0.0000.021 (2)0.000
O10.0425 (11)0.0734 (15)0.0499 (12)0.0027 (10)0.0177 (9)0.0044 (10)
O20.0537 (16)0.116 (3)0.112 (2)0.0166 (14)0.0205 (15)0.0398 (18)
O30.092 (2)0.116 (3)0.263 (5)0.037 (2)0.082 (3)0.090 (3)
O40.0713 (18)0.076 (2)0.131 (3)0.0118 (14)0.0356 (17)0.0024 (17)
N10.0485 (15)0.080 (2)0.0609 (16)0.0120 (13)0.0272 (13)0.0109 (14)
N20.0386 (13)0.0523 (15)0.0530 (14)0.0047 (11)0.0139 (11)0.0057 (12)
C10.0482 (17)0.069 (2)0.0591 (18)0.0029 (15)0.0161 (14)0.0030 (16)
C20.062 (2)0.082 (3)0.072 (2)0.0066 (19)0.0093 (18)0.020 (2)
C30.083 (3)0.081 (3)0.0552 (19)0.007 (2)0.0164 (18)0.0124 (19)
C40.074 (2)0.080 (3)0.0505 (18)0.011 (2)0.0267 (17)0.0018 (18)
C50.0579 (19)0.070 (2)0.0527 (17)0.0013 (17)0.0224 (15)0.0032 (17)
C60.0489 (16)0.0533 (17)0.0393 (14)0.0055 (14)0.0113 (12)0.0079 (13)
C70.0423 (16)0.0546 (17)0.0442 (15)0.0015 (13)0.0131 (13)0.0110 (13)
C80.063 (2)0.062 (2)0.072 (2)0.0231 (17)0.0285 (17)0.0047 (18)
C90.0468 (17)0.0492 (17)0.0615 (18)0.0119 (14)0.0181 (14)0.0134 (15)
C100.0426 (17)0.076 (2)0.089 (3)0.0203 (16)0.0246 (17)0.021 (2)
C110.0400 (18)0.087 (3)0.086 (3)0.0063 (17)0.0027 (17)0.027 (2)
C120.0466 (19)0.078 (2)0.068 (2)0.0068 (17)0.0009 (17)0.0090 (19)
C130.0426 (16)0.067 (2)0.0586 (19)0.0014 (15)0.0143 (14)0.0002 (16)
N30.0581 (18)0.062 (2)0.086 (2)0.0027 (15)0.0325 (16)0.0111 (17)
Geometric parameters (Å, º) top
Cd1—O1i2.2811 (19)C2—C31.378 (5)
Cd1—O12.2811 (19)C2—H20.9300
Cd1—O2W2.290 (3)C3—C41.364 (5)
Cd1—O1W2.318 (4)C3—H30.9300
Cd1—N2i2.325 (2)C4—C51.372 (4)
Cd1—N22.325 (2)C4—H40.9300
O1W—H1WA0.843 (10)C5—C61.400 (4)
O2W—H2WA0.845 (10)C5—H50.9300
O1—C71.247 (3)C6—C71.491 (4)
O2—N31.245 (4)C8—C91.503 (4)
O3—N31.193 (4)C8—H8A0.9700
O4—N31.220 (4)C8—H8B0.9700
N1—C71.317 (4)C9—C101.387 (4)
N1—C81.464 (4)C10—C111.374 (5)
N1—H10.8600C10—H100.9300
N2—C131.335 (4)C11—C121.364 (5)
N2—C91.343 (4)C11—H110.9300
C1—C61.377 (4)C12—C131.378 (4)
C1—C21.379 (4)C12—H120.9300
C1—H1A0.9300C13—H130.9300
O1i—Cd1—O1165.29 (12)C5—C4—H4119.6
O1i—Cd1—O2W97.35 (6)C4—C5—C6120.2 (3)
O1—Cd1—O2W97.35 (6)C4—C5—H5119.9
O1i—Cd1—O1W82.65 (6)C6—C5—H5119.9
O1—Cd1—O1W82.65 (6)C1—C6—C5118.5 (3)
O2W—Cd1—O1W180.000 (1)C1—C6—C7118.2 (3)
O1i—Cd1—N2i91.62 (8)C5—C6—C7123.3 (3)
O1—Cd1—N2i88.69 (8)O1—C7—N1121.8 (3)
O2W—Cd1—N2i88.80 (6)O1—C7—C6119.6 (3)
O1W—Cd1—N2i91.20 (6)N1—C7—C6118.5 (3)
O1i—Cd1—N288.69 (8)N1—C8—C9113.2 (3)
O1—Cd1—N291.62 (8)N1—C8—H8A108.9
O2W—Cd1—N288.80 (6)C9—C8—H8A108.9
O1W—Cd1—N291.20 (6)N1—C8—H8B108.9
N2i—Cd1—N2177.61 (12)C9—C8—H8B108.9
Cd1—O1W—H1WA128 (5)H8A—C8—H8B107.8
Cd1—O2W—H2WA129 (6)N2—C9—C10121.2 (3)
C7—O1—Cd1135.45 (19)N2—C9—C8117.3 (3)
C7—N1—C8123.5 (3)C10—C9—C8121.5 (3)
C7—N1—H1118.2C11—C10—C9120.1 (3)
C8—N1—H1118.2C11—C10—H10120.0
C13—N2—C9117.7 (3)C9—C10—H10120.0
C13—N2—Cd1117.57 (19)C12—C11—C10118.8 (3)
C9—N2—Cd1124.7 (2)C12—C11—H11120.6
C6—C1—C2120.7 (3)C10—C11—H11120.6
C6—C1—H1A119.7C11—C12—C13118.5 (4)
C2—C1—H1A119.7C11—C12—H12120.8
C3—C2—C1120.2 (3)C13—C12—H12120.8
C3—C2—H2119.9N2—C13—C12123.8 (3)
C1—C2—H2119.9N2—C13—H13118.1
C4—C3—C2119.7 (3)C12—C13—H13118.1
C4—C3—H3120.1O3—N3—O4118.8 (4)
C2—C3—H3120.1O3—N3—O2121.8 (4)
C3—C4—C5120.7 (3)O4—N3—O2119.5 (3)
C3—C4—H4119.6
Symmetry code: (i) x, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O2ii0.84 (1)1.96 (2)2.783 (4)164 (8)
O2W—H2WA···O2iii0.85 (1)2.23 (5)2.974 (4)146 (8)
O2W—H2WA···O4iii0.85 (1)2.25 (4)3.037 (4)156 (8)
N1—H1···O30.862.383.062 (4)136
N1—H1···O40.862.313.089 (4)151
Symmetry codes: (ii) x1/2, y+1/2, z; (iii) x1/2, y1/2, z.
 

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