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The crystal structure of the title complex, [Cd(C20H25­N2­O2)­Cl], reveals a hydrogen-bonded dimer composed of neutral molecules. The CdII center is five-coordinated by two O atoms of the pendant arms, two nitro­gen donors of the 1,5-di­aza­cyclo­octane ring and a chloride anion. The coordination geometry of the complex could be described as a distorted square pyramid. The 1,5-di­aza­cyclo­octane backbone adopts a boat/chair configuration and the two phenol/phenolato groups have a dihedral angle of 101.3 (2)° between them. The coordinated phenolate and phenolic groups of inversion-related mol­ecules form strong intermolecular O—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S010827010000901X/bk1538sup1.cif
Contains datablocks default, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010827010000901X/bk1538Isup2.hkl
Contains datablock I

CCDC reference: 150767

Computing details top

Data collection: SMART1000 Software (Bruker, 1998); cell refinement: SMART1000 Software; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXS97; molecular graphics: XP in SHELXTL (Siemens, 1996).

[Chloro-(1,5-bis(2-hydroxybenzyl)-1,5-diazacyclooctane) cadmium(II)] top
Crystal data top
[Cd(C20H25N2O2)Cl]F(000) = 960
Mr = 473.27Dx = 1.592 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 10.7364 (11) ÅCell parameters from 3450 reflections
b = 14.0507 (13) Åθ = 2.0–26.4°
c = 13.5546 (13) ŵ = 1.26 mm1
β = 105.104 (2)°T = 298 K
V = 1974.1 (3) Å3Prism, colorless
Z = 40.25 × 0.20 × 0.15 mm
Data collection top
BRUKER SMART 1000
diffractometer
2866 reflections with I > 2.0σ(I)
ω scansRint = 0.042
Absorption correction: integration
(North et al., 1968)
θmax = 26.4°
Tmin = 0.744, Tmax = 0.885h = 1213
9248 measured reflectionsk = 1717
4048 independent reflectionsl = 168
Refinement top
Refinement on F2Calc. w = 1/[σ2(Fo2) + (0.0274P)2] P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.033(Δ/σ)max = 0.013
wR(F2) = 0.061Δρmax = 0.54 e Å3
S = 0.94Δρmin = 0.68 e Å3
4048 reflectionsExtinction correction: SHELXL
239 parametersExtinction coefficient: 0.000 (2)
H-atom parameters constrained
Special details top

Refinement. Full-MATRIX

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.37687 (2)0.128866 (16)0.079493 (18)0.03403 (9)
Cl10.40651 (12)0.04902 (7)0.24262 (8)0.0676 (3)
O10.5672 (2)0.12613 (16)0.04044 (18)0.0409 (6)
N20.1657 (3)0.19108 (18)0.0330 (2)0.0351 (7)
O20.3015 (2)0.01517 (15)0.03674 (18)0.0430 (6)
C210.0831 (3)0.0648 (2)0.1026 (3)0.0378 (8)
C230.1864 (4)0.0352 (2)0.2025 (3)0.0457 (9)
H23A0.25900.06780.20970.055*
C60.1426 (4)0.2238 (2)0.1315 (3)0.0455 (9)
H6A0.16540.17240.18070.055*
H6B0.05100.23580.12050.055*
C240.0739 (4)0.0375 (3)0.2806 (3)0.0534 (10)
H24A0.07050.07280.33930.064*
C50.2157 (4)0.3126 (2)0.1780 (3)0.0485 (10)
H5A0.18660.36490.13090.058*
H5B0.19070.32740.24010.058*
C40.3608 (4)0.3102 (3)0.2038 (3)0.0451 (9)
H4A0.39350.37080.23400.054*
H4B0.39120.26140.25510.054*
C200.0772 (3)0.1097 (2)0.0031 (3)0.0428 (9)
H20A0.01040.13130.00990.051*
H20B0.09560.06090.04940.051*
C260.0273 (4)0.0631 (3)0.1843 (3)0.0504 (10)
H26A0.09960.09740.17950.060*
C250.0320 (4)0.0120 (3)0.2720 (3)0.0550 (11)
H25A0.10710.01120.32500.066*
C220.1918 (3)0.0151 (2)0.1139 (3)0.0359 (8)
N10.4167 (3)0.29114 (17)0.1155 (2)0.0360 (7)
C120.6295 (3)0.2036 (2)0.0172 (3)0.0360 (8)
C110.6276 (3)0.2892 (2)0.0699 (3)0.0402 (9)
C100.5591 (4)0.2987 (2)0.1526 (3)0.0441 (9)
H10A0.59010.24950.20330.053*
H10B0.58080.35980.18590.053*
C10.3628 (4)0.3574 (2)0.0285 (3)0.0431 (9)
H1A0.43320.38420.00490.052*
H1B0.31910.40950.05260.052*
C30.1444 (3)0.2686 (2)0.0440 (3)0.0424 (9)
H3A0.09670.31950.02220.051*
H3B0.09200.24430.10850.051*
C20.2687 (4)0.3090 (2)0.0606 (3)0.0438 (9)
H2A0.31430.25740.08350.053*
H2B0.24550.35460.11610.053*
C130.6936 (4)0.1982 (3)0.0598 (3)0.0446 (9)
H13A0.69390.14150.09510.054*
C160.6918 (4)0.3665 (3)0.0425 (3)0.0591 (11)
H16A0.69180.42390.07660.071*
C150.7556 (4)0.3613 (3)0.0332 (4)0.0694 (13)
H15A0.79740.41440.05000.083*
C140.7566 (4)0.2769 (3)0.0835 (3)0.0563 (11)
H14A0.80040.27260.13430.068*
H200.381 (4)0.054 (3)0.044 (3)0.094 (15)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.04057 (15)0.02581 (12)0.03723 (14)0.00554 (12)0.01287 (10)0.00167 (12)
Cl10.1062 (10)0.0500 (6)0.0508 (6)0.0191 (6)0.0280 (6)0.0213 (5)
O10.0407 (14)0.0259 (12)0.0606 (16)0.0027 (11)0.0210 (11)0.0048 (12)
N20.0414 (18)0.0314 (15)0.0382 (17)0.0065 (13)0.0204 (13)0.0032 (13)
O20.0393 (15)0.0332 (13)0.0521 (16)0.0083 (11)0.0039 (12)0.0125 (11)
C210.036 (2)0.0336 (18)0.047 (2)0.0033 (15)0.0170 (17)0.0000 (16)
C230.045 (2)0.040 (2)0.054 (2)0.0001 (17)0.0149 (19)0.0094 (18)
C60.053 (2)0.045 (2)0.047 (2)0.0114 (18)0.0283 (19)0.0004 (18)
C240.056 (3)0.055 (2)0.047 (2)0.005 (2)0.009 (2)0.010 (2)
C50.067 (3)0.042 (2)0.043 (2)0.0102 (19)0.028 (2)0.0070 (18)
C40.061 (3)0.040 (2)0.039 (2)0.0047 (18)0.0217 (19)0.0065 (17)
C200.038 (2)0.043 (2)0.054 (2)0.0023 (16)0.0227 (17)0.0007 (17)
C260.035 (2)0.048 (2)0.069 (3)0.0019 (17)0.014 (2)0.001 (2)
C250.044 (3)0.062 (3)0.051 (3)0.005 (2)0.0013 (19)0.001 (2)
C220.036 (2)0.0259 (17)0.046 (2)0.0049 (15)0.0112 (17)0.0023 (16)
N10.0466 (19)0.0277 (15)0.0361 (16)0.0039 (13)0.0149 (13)0.0030 (12)
C120.031 (2)0.0347 (19)0.040 (2)0.0050 (15)0.0048 (16)0.0010 (16)
C110.038 (2)0.0342 (19)0.048 (2)0.0036 (16)0.0097 (17)0.0071 (17)
C100.051 (2)0.0339 (19)0.045 (2)0.0015 (17)0.0085 (18)0.0126 (17)
C10.053 (2)0.0318 (19)0.049 (2)0.0063 (17)0.0203 (17)0.0048 (17)
C30.046 (2)0.0386 (19)0.043 (2)0.0109 (17)0.0135 (18)0.0030 (17)
C20.058 (3)0.037 (2)0.039 (2)0.0090 (18)0.0175 (18)0.0147 (17)
C130.044 (2)0.043 (2)0.049 (2)0.0032 (18)0.0154 (18)0.0065 (18)
C160.058 (3)0.040 (2)0.084 (3)0.009 (2)0.026 (2)0.020 (2)
C150.068 (3)0.051 (3)0.102 (4)0.014 (2)0.045 (3)0.002 (3)
C140.054 (3)0.057 (3)0.067 (3)0.001 (2)0.033 (2)0.002 (2)
Geometric parameters (Å, º) top
Cd1—O12.241 (2)C24—C251.363 (5)
Cd1—O22.242 (2)C5—C41.505 (5)
Cd1—N12.347 (3)C4—N11.497 (4)
Cd1—N22.357 (3)C26—C251.378 (5)
Cd1—Cl12.4253 (10)N1—C101.484 (4)
O1—C121.357 (4)N1—C11.496 (4)
N2—C31.484 (4)C12—C131.394 (5)
N2—C201.485 (4)C12—C111.401 (4)
N2—C61.492 (4)C11—C161.388 (5)
O2—C221.356 (4)C11—C101.498 (5)
C21—C261.396 (5)C1—C21.518 (5)
C21—C221.402 (5)C3—C21.520 (5)
C21—C201.505 (5)C13—C141.377 (5)
C23—C221.382 (4)C16—C151.376 (6)
C23—C241.384 (5)C15—C141.370 (5)
C6—C51.521 (5)
O1—Cd1—O290.35 (8)N2—C20—C21116.4 (3)
O1—Cd1—N186.43 (9)C25—C26—C21121.7 (4)
O2—Cd1—N1148.33 (9)C24—C25—C26119.8 (4)
O1—Cd1—N2144.70 (9)O2—C22—C23120.1 (3)
O2—Cd1—N286.02 (9)O2—C22—C21119.7 (3)
N1—Cd1—N278.80 (9)C23—C22—C21120.2 (3)
O1—Cd1—Cl1107.24 (7)C10—N1—C1112.1 (3)
O2—Cd1—Cl1104.40 (7)C10—N1—C4108.0 (3)
N1—Cd1—Cl1106.64 (7)C1—N1—C4111.5 (3)
N2—Cd1—Cl1107.67 (7)C10—N1—Cd1104.81 (19)
C12—O1—Cd1125.2 (2)C1—N1—Cd1115.40 (19)
C3—N2—C20111.4 (3)C4—N1—Cd1104.5 (2)
C3—N2—C6111.8 (2)O1—C12—C13120.0 (3)
C20—N2—C6106.9 (3)O1—C12—C11119.7 (3)
C3—N2—Cd1114.9 (2)C13—C12—C11120.2 (3)
C20—N2—Cd1106.89 (19)C16—C11—C12117.4 (3)
C6—N2—Cd1104.4 (2)C16—C11—C10120.3 (3)
C22—O2—Cd1128.66 (19)C12—C11—C10122.2 (3)
C26—C21—C22117.6 (3)N1—C10—C11113.8 (3)
C26—C21—C20119.6 (3)N1—C1—C2112.8 (3)
C22—C21—C20122.5 (3)N2—C3—C2113.5 (3)
C22—C23—C24120.5 (4)C1—C2—C3118.5 (3)
N2—C6—C5115.8 (3)C14—C13—C12120.0 (3)
C25—C24—C23120.2 (4)C15—C16—C11122.5 (4)
C4—C5—C6118.0 (3)C14—C15—C16119.2 (4)
N1—C4—C5115.1 (3)C15—C14—C13120.7 (4)
 

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