



Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536812033168/hy2573sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S1600536812033168/hy2573Isup2.hkl |
CCDC reference: 896561
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean
(C-C) = 0.014 Å
- R factor = 0.059
- wR factor = 0.175
- Data-to-parameter ratio = 19.3
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0137 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 6.177 PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density -1.53 eA-3
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.11 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd1 -- Br1 .. 7.8 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd1 -- Br2 .. 9.8 su PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C1 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
For the preparation of the title compound, a solution of 6-methyl-2,2'-bipyridine (0.23 g, 1.33 mmol) in methanol (10 ml) was added to a solution of CdBr2.4H2O (0.46 g, 1.33 mmol) in methanol (10 ml) at room temperature. Crystals suitable for X-ray diffraction experiment were obtained by methanol diffusion into a colorless solution in DMSO after one week (yield: 0.52 g, 75.1%).
All H atoms were positioned geometrically and refined as riding atoms, with C—H = 0.93 (aromatic) and 0.96 (methyl) Å and with Uiso(H) = 1.2Ueq(C). The highest residual electron density was found at 0.58 Å from Cd1 atom and the deepest hole at 0.82 Å from Br1 atom.
Recently, we reported the synthesis and crystal structures of [Cd(5,5'-dmbpy)(µ-Br)2]n (Shirvan & Haydari Dezfuli, 2012a) and [CdBr2(4,4'-dmbpy)(DMSO)] (Shirvan & Haydari Dezfuli, 2012b) (5,5'-dmbpy = 5,5'-dimethyl-2,2'-bipyridine, 4,4'-dmbpy = 4,4'-dimethyl-2,2'-bipyridine, DMSO = dimethyl sulfoxide). 6-Methyl-2,2'-bipyridine (6-mbipy) is a good ligand and a few complexes with 6-mbipy have been prepared, such as that of mercury (Ahmadi, Ebadi et al., 2008), platinum (Amani et al., 2009), lead (Ahmadi et al., 2009), palladium (Newkome et al., 1982), iron (Onggo et al., 1990), ruthenium (Onggo et al., 2005) and zinc (Ahmadi, Kalateh et al., 2008; Alizadeh et al., 2009; Kalateh et al., 2010). Here, we report the synthesis and structure of the title compound.
In the title compound (Fig. 1), the CdII atom is five-coordinated in a distorted trigonal-bipyramidal geometry by two N atoms from one 6-methyl-2,2'-bipyridine ligand, one O atom from one dimethyl sulfoxide ligand and two Br atoms. In the crystal, intermolecular C—H···Br hydrogen bonds (Table 1, Fig. 2) and π–π contacts between the pyridine rings, Cg2···Cg3i and Cg3···Cg3ii, with centroid–centroid distances of 3.582 (5) and 3.582 (5) Å [symmetry codes: (i) -x, -y, 1-z; (ii) 1-x, -y, 1-z. Cg2 and Cg3 are the centroids of the N1/C2–C6 and N2/C7–C11 rings], stabilize the structure.
For related structures, see: Ahmadi et al. (2009); Ahmadi, Ebadi et al. (2008); Ahmadi, Kalateh et al. (2008); Alizadeh et al. (2009); Amani et al. (2009); Kalateh et al. (2010); Newkome et al. (1982); Onggo et al. (1990, 2005); Shirvan & Haydari Dezfuli (2012a,b).
Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).
[CdBr2(C11H10N2)(C2H6OS)] | F(000) = 1000 |
Mr = 520.56 | Dx = 1.944 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 14429 reflections |
a = 9.0169 (6) Å | θ = 2.1–26.0° |
b = 14.5503 (8) Å | µ = 5.83 mm−1 |
c = 14.1473 (8) Å | T = 293 K |
β = 106.561 (5)° | Prism, colorless |
V = 1779.11 (18) Å3 | 0.40 × 0.35 × 0.30 mm |
Z = 4 |
Bruker APEXII CCD diffractometer | 3487 independent reflections |
Radiation source: fine-focus sealed tube | 2683 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.114 |
φ and ω scans | θmax = 26.0°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | h = −11→11 |
Tmin = 0.070, Tmax = 0.240 | k = −17→17 |
14429 measured reflections | l = −17→17 |
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)] = 0.059 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.175 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.1108P)2 + 0.213P] where P = (Fo2 + 2Fc2)/3 |
3487 reflections | (Δ/σ)max = 0.013 |
181 parameters | Δρmax = 1.35 e Å−3 |
0 restraints | Δρmin = −1.58 e Å−3 |
[CdBr2(C11H10N2)(C2H6OS)] | V = 1779.11 (18) Å3 |
Mr = 520.56 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 9.0169 (6) Å | µ = 5.83 mm−1 |
b = 14.5503 (8) Å | T = 293 K |
c = 14.1473 (8) Å | 0.40 × 0.35 × 0.30 mm |
β = 106.561 (5)° |
Bruker APEXII CCD diffractometer | 3487 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | 2683 reflections with I > 2σ(I) |
Tmin = 0.070, Tmax = 0.240 | Rint = 0.114 |
14429 measured reflections |
R[F2 > 2σ(F2)] = 0.059 | 0 restraints |
wR(F2) = 0.175 | H-atom parameters constrained |
S = 1.05 | Δρmax = 1.35 e Å−3 |
3487 reflections | Δρmin = −1.58 e Å−3 |
181 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.0526 (15) | 0.2406 (9) | 0.7072 (8) | 0.095 (3) | |
H1A | 0.1571 | 0.2589 | 0.7393 | 0.113* | |
H1B | 0.0242 | 0.1907 | 0.7429 | 0.113* | |
H1C | −0.0157 | 0.2916 | 0.7054 | 0.113* | |
C2 | 0.0404 (10) | 0.2109 (6) | 0.6057 (7) | 0.065 (2) | |
C3 | −0.0649 (10) | 0.2488 (7) | 0.5244 (8) | 0.076 (3) | |
H3 | −0.1261 | 0.2979 | 0.5328 | 0.092* | |
C4 | −0.0804 (11) | 0.2160 (8) | 0.4338 (9) | 0.081 (3) | |
H4 | −0.1515 | 0.2420 | 0.3794 | 0.098* | |
C5 | 0.0106 (10) | 0.1432 (7) | 0.4221 (7) | 0.067 (2) | |
H5 | 0.0003 | 0.1189 | 0.3598 | 0.080* | |
C6 | 0.1172 (8) | 0.1066 (5) | 0.5039 (5) | 0.0488 (16) | |
C7 | 0.2177 (8) | 0.0275 (5) | 0.4957 (5) | 0.0489 (16) | |
C8 | 0.2191 (11) | −0.0105 (7) | 0.4065 (6) | 0.068 (2) | |
H8 | 0.1547 | 0.0137 | 0.3484 | 0.081* | |
C9 | 0.3133 (12) | −0.0828 (7) | 0.4019 (8) | 0.074 (3) | |
H9 | 0.3140 | −0.1083 | 0.3417 | 0.089* | |
C10 | 0.4061 (11) | −0.1164 (6) | 0.4886 (8) | 0.071 (2) | |
H10 | 0.4726 | −0.1652 | 0.4884 | 0.085* | |
C11 | 0.4012 (10) | −0.0778 (5) | 0.5767 (7) | 0.0589 (19) | |
H11 | 0.4628 | −0.1025 | 0.6354 | 0.071* | |
C12 | 0.5881 (18) | −0.1426 (8) | 0.9498 (9) | 0.107 (4) | |
H12A | 0.6375 | −0.1857 | 0.9173 | 0.129* | |
H12B | 0.4818 | −0.1598 | 0.9392 | 0.129* | |
H12C | 0.6399 | −0.1426 | 1.0193 | 0.129* | |
C13 | 0.7939 (16) | −0.0279 (16) | 0.9055 (11) | 0.135 (6) | |
H13A | 0.8121 | 0.0255 | 0.8706 | 0.162* | |
H13B | 0.8204 | −0.0821 | 0.8751 | 0.162* | |
H13C | 0.8565 | −0.0247 | 0.9728 | 0.162* | |
N1 | 0.1290 (7) | 0.1384 (4) | 0.5931 (5) | 0.0517 (14) | |
N2 | 0.3111 (7) | −0.0063 (4) | 0.5802 (4) | 0.0466 (13) | |
Cd1 | 0.31578 (6) | 0.06461 (3) | 0.72653 (4) | 0.0479 (2) | |
Br1 | 0.49691 (15) | 0.19974 (7) | 0.79147 (9) | 0.0879 (4) | |
Br2 | 0.14174 (14) | −0.00070 (10) | 0.82432 (8) | 0.0931 (4) | |
O1 | 0.5147 (9) | −0.0376 (5) | 0.7936 (5) | 0.0803 (19) | |
S1 | 0.5972 (3) | −0.03236 (15) | 0.90188 (15) | 0.0594 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.116 (9) | 0.091 (7) | 0.083 (7) | 0.038 (7) | 0.039 (7) | −0.005 (6) |
C2 | 0.058 (5) | 0.066 (5) | 0.073 (5) | 0.013 (4) | 0.023 (4) | 0.007 (4) |
C3 | 0.059 (5) | 0.075 (6) | 0.100 (8) | 0.024 (4) | 0.031 (5) | 0.027 (6) |
C4 | 0.058 (5) | 0.097 (7) | 0.083 (7) | 0.013 (5) | 0.012 (5) | 0.025 (6) |
C5 | 0.061 (5) | 0.078 (6) | 0.058 (5) | −0.001 (4) | 0.012 (4) | 0.009 (4) |
C6 | 0.040 (3) | 0.061 (4) | 0.044 (4) | −0.008 (3) | 0.011 (3) | 0.007 (3) |
C7 | 0.039 (4) | 0.057 (4) | 0.053 (4) | −0.008 (3) | 0.018 (3) | −0.002 (3) |
C8 | 0.059 (5) | 0.096 (7) | 0.048 (4) | −0.011 (5) | 0.016 (4) | −0.014 (4) |
C9 | 0.074 (6) | 0.086 (6) | 0.069 (6) | −0.009 (5) | 0.030 (5) | −0.031 (5) |
C10 | 0.069 (5) | 0.057 (5) | 0.096 (7) | −0.006 (4) | 0.040 (5) | −0.026 (5) |
C11 | 0.061 (5) | 0.043 (4) | 0.076 (5) | 0.002 (3) | 0.024 (4) | 0.000 (3) |
C12 | 0.160 (13) | 0.088 (8) | 0.076 (7) | −0.006 (8) | 0.036 (8) | 0.005 (6) |
C13 | 0.080 (8) | 0.24 (2) | 0.086 (8) | 0.027 (11) | 0.026 (7) | 0.010 (11) |
N1 | 0.047 (3) | 0.059 (4) | 0.050 (3) | 0.006 (3) | 0.016 (3) | 0.004 (3) |
N2 | 0.048 (3) | 0.050 (3) | 0.045 (3) | −0.007 (2) | 0.017 (3) | −0.005 (2) |
Cd1 | 0.0532 (3) | 0.0472 (3) | 0.0421 (3) | −0.0042 (2) | 0.0116 (2) | −0.0013 (2) |
Br1 | 0.1072 (9) | 0.0657 (6) | 0.0866 (7) | −0.0300 (5) | 0.0210 (6) | −0.0116 (5) |
Br2 | 0.0902 (8) | 0.1284 (10) | 0.0644 (6) | −0.0346 (7) | 0.0277 (5) | 0.0009 (6) |
O1 | 0.092 (5) | 0.075 (4) | 0.057 (3) | 0.029 (4) | −0.006 (3) | −0.006 (3) |
S1 | 0.0658 (12) | 0.0625 (11) | 0.0515 (10) | 0.0095 (9) | 0.0194 (9) | −0.0025 (9) |
C1—C2 | 1.472 (14) | C9—H9 | 0.9300 |
C1—H1A | 0.9600 | C10—C11 | 1.378 (13) |
C1—H1B | 0.9600 | C10—H10 | 0.9300 |
C1—H1C | 0.9600 | C11—N2 | 1.329 (10) |
C2—N1 | 1.365 (10) | C11—H11 | 0.9300 |
C2—C3 | 1.381 (13) | C12—S1 | 1.752 (12) |
C3—C4 | 1.337 (15) | C12—H12A | 0.9600 |
C3—H3 | 0.9300 | C12—H12B | 0.9600 |
C4—C5 | 1.378 (14) | C12—H12C | 0.9600 |
C4—H4 | 0.9300 | C13—S1 | 1.761 (14) |
C5—C6 | 1.383 (11) | C13—H13A | 0.9600 |
C5—H5 | 0.9300 | C13—H13B | 0.9600 |
C6—N1 | 1.320 (10) | C13—H13C | 0.9600 |
C6—C7 | 1.489 (11) | N1—Cd1 | 2.396 (6) |
C7—N2 | 1.345 (10) | N2—Cd1 | 2.303 (6) |
C7—C8 | 1.380 (11) | Cd1—O1 | 2.316 (6) |
C8—C9 | 1.366 (14) | Cd1—Br2 | 2.5530 (12) |
C8—H8 | 0.9300 | Cd1—Br1 | 2.5539 (11) |
C9—C10 | 1.364 (15) | O1—S1 | 1.502 (6) |
C2—C1—H1A | 109.5 | N2—C11—H11 | 119.0 |
C2—C1—H1B | 109.5 | C10—C11—H11 | 119.0 |
H1A—C1—H1B | 109.5 | S1—C12—H12A | 109.5 |
C2—C1—H1C | 109.5 | S1—C12—H12B | 109.5 |
H1A—C1—H1C | 109.5 | H12A—C12—H12B | 109.5 |
H1B—C1—H1C | 109.5 | S1—C12—H12C | 109.5 |
N1—C2—C3 | 119.2 (9) | H12A—C12—H12C | 109.5 |
N1—C2—C1 | 118.1 (8) | H12B—C12—H12C | 109.5 |
C3—C2—C1 | 122.5 (9) | S1—C13—H13A | 109.5 |
C4—C3—C2 | 121.0 (9) | S1—C13—H13B | 109.5 |
C4—C3—H3 | 119.5 | H13A—C13—H13B | 109.5 |
C2—C3—H3 | 119.5 | S1—C13—H13C | 109.5 |
C3—C4—C5 | 119.1 (9) | H13A—C13—H13C | 109.5 |
C3—C4—H4 | 120.5 | H13B—C13—H13C | 109.5 |
C5—C4—H4 | 120.5 | C6—N1—C2 | 120.4 (7) |
C4—C5—C6 | 119.5 (9) | C6—N1—Cd1 | 116.3 (5) |
C4—C5—H5 | 120.3 | C2—N1—Cd1 | 123.3 (6) |
C6—C5—H5 | 120.3 | C11—N2—C7 | 119.2 (7) |
N1—C6—C5 | 120.7 (8) | C11—N2—Cd1 | 122.0 (6) |
N1—C6—C7 | 117.4 (6) | C7—N2—Cd1 | 118.8 (5) |
C5—C6—C7 | 121.8 (7) | N2—Cd1—O1 | 83.9 (2) |
N2—C7—C8 | 119.9 (8) | N2—Cd1—N1 | 70.4 (2) |
N2—C7—C6 | 117.0 (6) | O1—Cd1—N1 | 154.1 (2) |
C8—C7—C6 | 123.0 (8) | N2—Cd1—Br2 | 117.63 (15) |
C9—C8—C7 | 121.4 (9) | O1—Cd1—Br2 | 93.6 (2) |
C9—C8—H8 | 119.3 | N1—Cd1—Br2 | 101.02 (15) |
C7—C8—H8 | 119.3 | N2—Cd1—Br1 | 120.97 (14) |
C10—C9—C8 | 117.6 (8) | O1—Cd1—Br1 | 90.3 (2) |
C10—C9—H9 | 121.2 | N1—Cd1—Br1 | 99.92 (16) |
C8—C9—H9 | 121.2 | Br2—Cd1—Br1 | 121.36 (4) |
C9—C10—C11 | 119.9 (9) | S1—O1—Cd1 | 119.1 (4) |
C9—C10—H10 | 120.1 | O1—S1—C12 | 106.5 (5) |
C11—C10—H10 | 120.1 | O1—S1—C13 | 103.5 (6) |
N2—C11—C10 | 122.0 (9) | C12—S1—C13 | 100.4 (9) |
N1—C2—C3—C4 | −0.5 (14) | C6—C7—N2—C11 | 179.0 (6) |
C1—C2—C3—C4 | −175.4 (11) | C8—C7—N2—Cd1 | 176.3 (6) |
C2—C3—C4—C5 | 0.1 (16) | C6—C7—N2—Cd1 | −3.1 (8) |
C3—C4—C5—C6 | −1.0 (15) | C11—N2—Cd1—O1 | 3.9 (6) |
C4—C5—C6—N1 | 2.4 (13) | C7—N2—Cd1—O1 | −174.0 (5) |
C4—C5—C6—C7 | 179.6 (8) | C11—N2—Cd1—N1 | −179.4 (6) |
N1—C6—C7—N2 | 1.1 (10) | C7—N2—Cd1—N1 | 2.7 (5) |
C5—C6—C7—N2 | −176.2 (7) | C11—N2—Cd1—Br2 | −87.0 (6) |
N1—C6—C7—C8 | −178.3 (7) | C7—N2—Cd1—Br2 | 95.1 (5) |
C5—C6—C7—C8 | 4.4 (11) | C11—N2—Cd1—Br1 | 90.6 (6) |
N2—C7—C8—C9 | 0.5 (12) | C7—N2—Cd1—Br1 | −87.3 (5) |
C6—C7—C8—C9 | 179.8 (8) | C6—N1—Cd1—N2 | −2.1 (5) |
C7—C8—C9—C10 | 0.0 (14) | C2—N1—Cd1—N2 | 179.5 (7) |
C8—C9—C10—C11 | 0.7 (14) | C6—N1—Cd1—O1 | 5.5 (9) |
C9—C10—C11—N2 | −1.9 (13) | C2—N1—Cd1—O1 | −173.0 (7) |
C5—C6—N1—C2 | −2.8 (11) | C6—N1—Cd1—Br2 | −117.7 (5) |
C7—C6—N1—C2 | 179.8 (7) | C2—N1—Cd1—Br2 | 63.9 (6) |
C5—C6—N1—Cd1 | 178.6 (6) | C6—N1—Cd1—Br1 | 117.4 (5) |
C7—C6—N1—Cd1 | 1.3 (8) | C2—N1—Cd1—Br1 | −61.1 (6) |
C3—C2—N1—C6 | 1.9 (12) | N2—Cd1—O1—S1 | 177.1 (5) |
C1—C2—N1—C6 | 177.0 (9) | N1—Cd1—O1—S1 | 169.9 (4) |
C3—C2—N1—Cd1 | −179.7 (6) | Br2—Cd1—O1—S1 | −65.5 (5) |
C1—C2—N1—Cd1 | −4.6 (12) | Br1—Cd1—O1—S1 | 55.9 (5) |
C10—C11—N2—C7 | 2.4 (11) | Cd1—O1—S1—C12 | 126.0 (7) |
C10—C11—N2—Cd1 | −175.5 (6) | Cd1—O1—S1—C13 | −128.7 (9) |
C8—C7—N2—C11 | −1.6 (10) |
D—H···A | D—H | H···A | D···A | D—H···A |
C11—H11···O1 | 0.93 | 2.35 | 3.003 (12) | 127 |
C13—H13C···Br2i | 0.96 | 2.89 | 3.722 (15) | 146 |
Symmetry code: (i) −x+1, −y, −z+2. |
Experimental details
Crystal data | |
Chemical formula | [CdBr2(C11H10N2)(C2H6OS)] |
Mr | 520.56 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 293 |
a, b, c (Å) | 9.0169 (6), 14.5503 (8), 14.1473 (8) |
β (°) | 106.561 (5) |
V (Å3) | 1779.11 (18) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 5.83 |
Crystal size (mm) | 0.40 × 0.35 × 0.30 |
Data collection | |
Diffractometer | Bruker APEXII CCD |
Absorption correction | Multi-scan (SADABS; Bruker, 2001) |
Tmin, Tmax | 0.070, 0.240 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 14429, 3487, 2683 |
Rint | 0.114 |
(sin θ/λ)max (Å−1) | 0.617 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.059, 0.175, 1.05 |
No. of reflections | 3487 |
No. of parameters | 181 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 1.35, −1.58 |
Computer programs: APEX2 (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).
D—H···A | D—H | H···A | D···A | D—H···A |
C11—H11···O1 | 0.93 | 2.35 | 3.003 (12) | 127 |
C13—H13C···Br2i | 0.96 | 2.89 | 3.722 (15) | 146 |
Symmetry code: (i) −x+1, −y, −z+2. |
Recently, we reported the synthesis and crystal structures of [Cd(5,5'-dmbpy)(µ-Br)2]n (Shirvan & Haydari Dezfuli, 2012a) and [CdBr2(4,4'-dmbpy)(DMSO)] (Shirvan & Haydari Dezfuli, 2012b) (5,5'-dmbpy = 5,5'-dimethyl-2,2'-bipyridine, 4,4'-dmbpy = 4,4'-dimethyl-2,2'-bipyridine, DMSO = dimethyl sulfoxide). 6-Methyl-2,2'-bipyridine (6-mbipy) is a good ligand and a few complexes with 6-mbipy have been prepared, such as that of mercury (Ahmadi, Ebadi et al., 2008), platinum (Amani et al., 2009), lead (Ahmadi et al., 2009), palladium (Newkome et al., 1982), iron (Onggo et al., 1990), ruthenium (Onggo et al., 2005) and zinc (Ahmadi, Kalateh et al., 2008; Alizadeh et al., 2009; Kalateh et al., 2010). Here, we report the synthesis and structure of the title compound.
In the title compound (Fig. 1), the CdII atom is five-coordinated in a distorted trigonal-bipyramidal geometry by two N atoms from one 6-methyl-2,2'-bipyridine ligand, one O atom from one dimethyl sulfoxide ligand and two Br atoms. In the crystal, intermolecular C—H···Br hydrogen bonds (Table 1, Fig. 2) and π–π contacts between the pyridine rings, Cg2···Cg3i and Cg3···Cg3ii, with centroid–centroid distances of 3.582 (5) and 3.582 (5) Å [symmetry codes: (i) -x, -y, 1-z; (ii) 1-x, -y, 1-z. Cg2 and Cg3 are the centroids of the N1/C2–C6 and N2/C7–C11 rings], stabilize the structure.