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In the title complex, [Cd(C22H26N2O6)(C3H4N2)2]·2H2O, the Cd atom is in a distorted octa­hedral coordination environment. In the crystal structure, inter­molecular hydrogen bonding links mol­ecules into infinite one-dimensional chains. The atoms of one 4-methoxy­benzyl group are disordered over two sites in approximately a 0.54:0.46 ratio.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807031200/bq2024sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807031200/bq2024Isup2.hkl
Contains datablock I

CCDC reference: 657521

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](C-C) = 0.009 Å
  • Disorder in main residue
  • R factor = 0.059
  • wR factor = 0.179
  • Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C3
Author Response: It's the effect of the disorder.

Alert level B PLAT412_ALERT_2_B Short Intra XH3 .. XHn H16 .. H20C .. 1.74 Ang. PLAT415_ALERT_2_B Short Inter D-H..H-X H8D .. H28 .. 2.05 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O8 - H8C ... ? PLAT432_ALERT_2_B Short Inter X...Y Contact C3 .. C3 .. 2.99 Ang.
Alert level C PLAT128_ALERT_4_C Non-standard setting of Space group Pbca .... Pcab PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 2 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.11 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.88 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C3'
Author Response: It's the effect of the disorder.
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C18
Author Response: It's the effect of the disorder.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C17
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7
PLAT301_ALERT_3_C Main Residue  Disorder .........................      16.00 Perc.
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9
PLAT415_ALERT_2_C Short Inter D-H..H-X       H8C    ..  H1A     ..       2.14 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H28    ..  O8      ..       2.67 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3

Alert level G PLAT793_ALERT_1_G Check the Absolute Configuration of N1 = ... R PLAT793_ALERT_1_G Check the Absolute Configuration of N2 = ... R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 102
1 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Comment top

Recently, we have reported the nickel and zinc complexes with the [N,N'-bis(4-methoxylbenzyl)ethane-1,2-diyldiimino] diacetate (Zhang, Weng & Xu, 2007; Zhang, Weng, Hu & Xu, 2007). In this paper, we continue reporting the structure of the Cd(II) complex, Cd(La)(Lb)2.2H2O(La=[N,N'-bis(4-methoxyl- benzyl)ethane-1,2-diyldiimino]diacetate, Lb=imidazole)(1). In (1), the cadmium atom is also in a slightly distorted octahedral coordination environment (Fig. 1), which is similar to the zinc complex without the longer bond lengths (Table 1), and there is a disorder in one of the 4-methoxylbenzyl groups. In the crystal structure, the hydrogen bonds (Table 2) consolidate the crystal packing into infinite one-dimensional chains (Fig 2).

Related literature top

Recently, we have reported similar nickel and zinc complexes with [N,N'-bis(4-methoxybenzyl)ethane-1,2-diyldiimino]diacetate (Zhang, Weng & Xu, 2007; Zhang, Weng, Hu & Xu, 2007).

Experimental top

The title complex was prepared according to the literature method (Zhang et al., 2007a). Crystals were obtained by slow evaporation (one month) of a methanol solution(15 ml), with including the complex (1) (0.066 g, 0.1 mmol).

Refinement top

H atoms bound to C atoms were included in calculated positions and allowed to ride during subsequent refinement, with C—H = 0.93Å and Uiso(H) = 1.2Ueq(C) for Csp2, and C—H = 0.96Å and Uiso (H) = 1.5Ueq(C) for the methyl groups. H atoms bound to N atoms were located in difference Fourier map and refined with N—H = 0.86 Å, and Uiso(H) = 1.2Ueq(N). In the crystal structure, the aromatic ring and methoxyl is disordered. The occupancy of the major component of disordered is 0.527, and the occupancy of the minor part is 0.473, the disorder was refined by using the AFIX, FLAT and ISOR restrains.

Structure description top

Recently, we have reported the nickel and zinc complexes with the [N,N'-bis(4-methoxylbenzyl)ethane-1,2-diyldiimino] diacetate (Zhang, Weng & Xu, 2007; Zhang, Weng, Hu & Xu, 2007). In this paper, we continue reporting the structure of the Cd(II) complex, Cd(La)(Lb)2.2H2O(La=[N,N'-bis(4-methoxyl- benzyl)ethane-1,2-diyldiimino]diacetate, Lb=imidazole)(1). In (1), the cadmium atom is also in a slightly distorted octahedral coordination environment (Fig. 1), which is similar to the zinc complex without the longer bond lengths (Table 1), and there is a disorder in one of the 4-methoxylbenzyl groups. In the crystal structure, the hydrogen bonds (Table 2) consolidate the crystal packing into infinite one-dimensional chains (Fig 2).

Recently, we have reported similar nickel and zinc complexes with [N,N'-bis(4-methoxybenzyl)ethane-1,2-diyldiimino]diacetate (Zhang, Weng & Xu, 2007; Zhang, Weng, Hu & Xu, 2007).

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Figures top
[Figure 1] Fig. 1. Molecular structure of (I) showing 30% probability displacement ellipsoids. Omit the water molecule for clear.
[Figure 2] Fig. 2. Part of the crystal structure of (1), showing the formation of a chain of rings along [100]. Dashed lines denote hydrogen bonds.
{[N,N'-Bis(4-methoxybenzyl)ethane-1,2-diyldiimino]diacetato}bis(1H- imidazole-kN3)cadmium(II) dihydrate top
Crystal data top
[Cd(C22H26N2O6)(C3H4N2)2]·2H2OF(000) = 2880
Mr = 699.04Dx = 1.459 Mg m3
Orthorhombic, PcabMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2bc 2acCell parameters from 5642 reflections
a = 15.7646 (8) Åθ = 2.4–22.5°
b = 16.3172 (8) ŵ = 0.74 mm1
c = 24.7351 (12) ÅT = 292 K
V = 6362.7 (5) Å3Plate, colorless
Z = 80.30 × 0.25 × 0.07 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
6253 independent reflections
Radiation source: fine-focus sealed tube3809 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.088
φ and ω scansθmax = 26.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2001)
h = 1919
Tmin = 0.796, Tmax = 0.949k = 2020
63596 measured reflectionsl = 3030
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)] = 0.059Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.179H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0819P)2 + 6.7434P]
where P = (Fo2 + 2Fc2)/3
6253 reflections(Δ/σ)max < 0.001
430 parametersΔρmax = 0.69 e Å3
102 restraintsΔρmin = 0.78 e Å3
Crystal data top
[Cd(C22H26N2O6)(C3H4N2)2]·2H2OV = 6362.7 (5) Å3
Mr = 699.04Z = 8
Orthorhombic, PcabMo Kα radiation
a = 15.7646 (8) ŵ = 0.74 mm1
b = 16.3172 (8) ÅT = 292 K
c = 24.7351 (12) Å0.30 × 0.25 × 0.07 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
6253 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 2001)
3809 reflections with I > 2σ(I)
Tmin = 0.796, Tmax = 0.949Rint = 0.088
63596 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.059102 restraints
wR(F2) = 0.179H-atom parameters constrained
S = 1.03Δρmax = 0.69 e Å3
6253 reflectionsΔρmin = 0.78 e Å3
430 parameters
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)
Cd10.36406 (3)0.17511 (2)0.249249 (14)0.06385 (18)
C10.606 (2)0.2625 (18)0.4734 (13)0.139 (10)0.456 (14)
H1A0.57780.29720.44760.209*0.456 (14)
H1B0.61250.29160.50680.209*0.456 (14)
H1C0.66010.24660.45980.209*0.456 (14)
O10.5578 (12)0.1948 (15)0.4820 (10)0.139 (7)0.456 (14)
C20.5431 (13)0.1292 (13)0.4356 (15)0.118 (11)0.456 (14)
C30.5056 (7)0.0690 (8)0.4603 (4)0.171 (13)0.456 (14)
H30.50140.05980.49730.205*0.456 (14)
C40.4733 (7)0.0219 (8)0.4186 (4)0.113 (8)0.456 (14)
H40.43120.01470.42900.136*0.456 (14)
C50.4929 (7)0.0197 (8)0.3641 (4)0.087 (10)0.456 (14)
C60.5234 (7)0.0970 (8)0.3513 (4)0.080 (5)0.456 (14)
H60.52900.10930.31480.096*0.456 (14)
C70.5466 (7)0.1580 (8)0.3877 (4)0.081 (8)0.456 (14)
H70.57140.20710.37710.097*0.456 (14)
C1'0.595 (3)0.217 (2)0.4931 (16)0.194 (17)0.544 (14)
H1'10.63690.17570.49990.291*0.544 (14)
H1'20.61370.26850.50700.291*0.544 (14)
H1'30.54260.20160.51060.291*0.544 (14)
O1'0.5810 (9)0.2234 (7)0.4373 (6)0.145 (5)0.544 (14)
C2'0.5414 (8)0.1585 (11)0.4180 (13)0.107 (9)0.544 (14)
C3'0.5194 (5)0.0834 (5)0.4385 (3)0.114 (7)0.544 (14)
H3'0.51490.08010.47600.137*0.544 (14)
C4'0.5029 (5)0.0118 (5)0.4101 (3)0.082 (5)0.544 (14)
H4'0.49650.03940.42620.099*0.544 (14)
C5'0.4973 (5)0.0255 (5)0.3552 (3)0.062 (5)0.544 (14)
C6'0.5277 (5)0.0922 (5)0.3271 (3)0.062 (3)0.544 (14)
H6'0.52960.09210.28950.075*0.544 (14)
C7'0.5553 (5)0.1593 (5)0.3564 (3)0.078 (4)0.544 (14)
H7'0.57430.20660.33930.094*0.544 (14)
C80.4723 (3)0.0483 (3)0.3220 (2)0.0719 (14)
H8A0.49290.10020.33600.086*
H8B0.50370.03670.28910.086*
C90.3283 (3)0.0752 (3)0.3551 (2)0.0689 (13)
H9A0.35960.11010.37970.083*
H9B0.31610.02420.37370.083*
C100.2442 (3)0.1174 (4)0.3402 (2)0.0758 (15)
C110.3464 (3)0.0126 (3)0.2774 (2)0.0692 (13)
H11A0.28490.01130.27950.083*
H11B0.36550.06300.29430.083*
C120.3724 (3)0.0130 (3)0.2191 (2)0.0708 (14)
H12A0.43370.01590.21710.085*
H12B0.34970.06170.20200.085*
C130.2532 (3)0.0536 (3)0.1719 (2)0.0711 (14)
H13A0.23670.10620.15700.085*
H13B0.21890.04460.20390.085*
C140.2313 (3)0.0116 (4)0.1313 (2)0.0719 (14)
C150.2008 (3)0.0873 (4)0.1453 (3)0.0824 (16)
H150.19250.10010.18160.099*
C160.1814 (4)0.1468 (4)0.1046 (3)0.0864 (17)
H160.16070.19830.11380.104*
C170.1943 (4)0.1258 (5)0.0520 (3)0.0930 (18)
C180.2213 (5)0.0515 (5)0.0374 (3)0.119 (3)
H180.22780.03810.00110.143*
C190.2390 (4)0.0038 (4)0.0765 (2)0.100 (2)
H190.25760.05540.06590.120*
C200.1472 (6)0.2579 (6)0.0218 (4)0.158 (4)
H20A0.19110.29750.01530.236*
H20B0.09890.27020.00030.236*
H20C0.13110.25960.05930.236*
C210.4002 (4)0.0757 (3)0.1429 (2)0.0767 (15)
H21A0.37310.11420.11860.092*
H21B0.40980.02510.12320.092*
C220.4853 (3)0.1106 (4)0.1615 (2)0.0784 (15)
C230.2216 (3)0.2934 (3)0.1992 (2)0.0703 (13)
H230.18780.28480.22950.084*
C240.3236 (3)0.2919 (3)0.1431 (2)0.0717 (14)
H240.37610.28170.12740.086*
C250.2623 (4)0.3350 (4)0.1210 (2)0.0786 (16)
H250.26330.35950.08710.094*
C260.5097 (3)0.2857 (3)0.3045 (2)0.0728 (14)
H260.54520.27430.27540.087*
C270.4026 (3)0.2913 (3)0.3560 (2)0.0693 (13)
H270.34830.28400.37000.083*
C280.4646 (4)0.3341 (3)0.3792 (2)0.0770 (15)
H280.46150.36180.41200.092*
N10.3811 (2)0.0579 (2)0.30784 (17)0.0612 (10)
N20.3434 (3)0.0594 (3)0.18910 (17)0.0651 (11)
N30.2983 (3)0.2641 (2)0.19315 (15)0.0650 (10)
N40.1983 (3)0.3369 (3)0.15648 (19)0.0759 (12)
H4A0.15070.36190.15230.091*
N50.4319 (3)0.2597 (2)0.30825 (16)0.0656 (10)
N60.5323 (3)0.3302 (3)0.34665 (19)0.0773 (13)
H6A0.58110.35240.35210.093*
O20.2394 (2)0.1595 (2)0.29840 (15)0.0792 (10)
O30.1857 (3)0.1072 (3)0.37274 (18)0.1179 (17)
O40.4891 (2)0.1547 (2)0.20236 (15)0.0778 (10)
O50.5458 (3)0.0944 (3)0.1314 (2)0.1219 (18)
O60.1771 (4)0.1803 (4)0.0092 (2)0.1312 (19)
O70.1167 (7)0.0124 (8)0.4537 (5)0.337 (7)*
H7A0.14110.04320.43080.404*
H7B0.14980.02740.46050.404*
O80.990 (3)0.0651 (17)0.5068 (17)0.87 (3)*
H8C0.99980.11600.51081.042*
H8D0.96680.05860.47611.042*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0626 (3)0.0620 (3)0.0670 (3)0.00006 (17)0.00320 (17)0.00432 (18)
C10.133 (16)0.17 (3)0.119 (19)0.078 (18)0.017 (14)0.032 (18)
O10.138 (13)0.158 (16)0.120 (16)0.060 (11)0.020 (10)0.050 (12)
C20.147 (19)0.050 (18)0.16 (2)0.014 (12)0.055 (16)0.005 (15)
C30.24 (3)0.20 (2)0.076 (14)0.11 (2)0.052 (15)0.047 (13)
C40.066 (10)0.16 (2)0.116 (15)0.002 (10)0.023 (9)0.012 (14)
C50.057 (14)0.050 (13)0.16 (2)0.003 (11)0.001 (14)0.019 (16)
C60.080 (10)0.105 (13)0.055 (10)0.005 (9)0.011 (8)0.008 (9)
C70.058 (9)0.079 (13)0.105 (17)0.020 (7)0.050 (12)0.017 (11)
C1'0.26 (4)0.19 (3)0.13 (3)0.10 (3)0.01 (3)0.07 (2)
O1'0.171 (11)0.121 (9)0.142 (11)0.054 (7)0.004 (9)0.060 (8)
C2'0.089 (12)0.035 (12)0.20 (3)0.003 (7)0.058 (12)0.001 (11)
C3'0.190 (18)0.089 (12)0.062 (9)0.047 (12)0.034 (9)0.005 (10)
C4'0.100 (11)0.083 (9)0.063 (8)0.026 (7)0.012 (7)0.002 (7)
C5'0.048 (10)0.072 (14)0.067 (7)0.015 (9)0.014 (6)0.008 (8)
C6'0.053 (6)0.060 (6)0.073 (8)0.016 (5)0.008 (5)0.008 (5)
C7'0.060 (7)0.077 (8)0.097 (10)0.025 (6)0.016 (7)0.008 (8)
C80.057 (3)0.072 (3)0.087 (4)0.002 (3)0.008 (3)0.009 (3)
C90.064 (3)0.072 (3)0.071 (3)0.004 (3)0.000 (3)0.004 (3)
C100.061 (3)0.084 (4)0.082 (4)0.012 (3)0.004 (3)0.004 (3)
C110.059 (3)0.062 (3)0.087 (4)0.007 (2)0.014 (3)0.004 (3)
C120.060 (3)0.064 (3)0.088 (4)0.002 (3)0.008 (3)0.017 (3)
C130.056 (3)0.082 (3)0.075 (3)0.003 (3)0.007 (3)0.004 (3)
C140.051 (3)0.084 (4)0.080 (4)0.002 (3)0.009 (2)0.010 (3)
C150.051 (3)0.109 (5)0.087 (4)0.007 (3)0.006 (3)0.007 (4)
C160.065 (4)0.081 (4)0.113 (5)0.011 (3)0.011 (3)0.003 (4)
C170.084 (4)0.123 (6)0.072 (4)0.000 (4)0.000 (3)0.013 (4)
C180.144 (7)0.137 (6)0.077 (4)0.040 (6)0.005 (4)0.013 (5)
C190.111 (5)0.113 (5)0.075 (4)0.026 (4)0.015 (4)0.008 (4)
C200.183 (9)0.128 (7)0.162 (9)0.060 (7)0.014 (7)0.027 (7)
C210.075 (4)0.083 (4)0.072 (3)0.003 (3)0.001 (3)0.011 (3)
C220.063 (3)0.085 (4)0.087 (4)0.006 (3)0.009 (3)0.017 (3)
C230.067 (3)0.071 (3)0.073 (3)0.005 (3)0.012 (3)0.006 (3)
C240.062 (3)0.085 (4)0.069 (3)0.010 (3)0.009 (3)0.001 (3)
C250.071 (4)0.098 (4)0.066 (3)0.009 (3)0.000 (3)0.017 (3)
C260.069 (3)0.076 (4)0.073 (3)0.003 (3)0.010 (3)0.005 (3)
C270.067 (3)0.068 (3)0.073 (3)0.003 (3)0.005 (3)0.003 (3)
C280.087 (4)0.079 (4)0.065 (3)0.004 (3)0.003 (3)0.006 (3)
N10.049 (2)0.064 (2)0.070 (3)0.0001 (18)0.0074 (19)0.005 (2)
N20.054 (2)0.070 (3)0.071 (3)0.002 (2)0.003 (2)0.007 (2)
N30.061 (2)0.067 (3)0.067 (2)0.003 (2)0.002 (2)0.000 (2)
N40.059 (3)0.079 (3)0.090 (3)0.000 (2)0.002 (2)0.014 (2)
N50.062 (2)0.064 (3)0.071 (3)0.000 (2)0.002 (2)0.001 (2)
N60.068 (3)0.083 (3)0.081 (3)0.014 (2)0.008 (3)0.011 (2)
O20.066 (2)0.088 (3)0.083 (2)0.0163 (19)0.0032 (19)0.017 (2)
O30.082 (3)0.161 (4)0.111 (3)0.040 (3)0.032 (3)0.050 (3)
O40.068 (2)0.086 (3)0.080 (2)0.0121 (19)0.0034 (19)0.018 (2)
O50.074 (3)0.159 (4)0.133 (4)0.027 (3)0.026 (3)0.067 (3)
O60.152 (5)0.146 (5)0.096 (3)0.027 (4)0.004 (3)0.033 (3)
Geometric parameters (Å, º) top
Cd1—N32.261 (4)C11—H11A0.9700
Cd1—N52.276 (4)C11—H11B0.9700
Cd1—O42.311 (4)C12—N21.468 (7)
Cd1—O22.325 (4)C12—H12A0.9700
Cd1—N12.415 (4)C12—H12B0.9700
Cd1—N22.426 (4)C13—N21.487 (6)
C1—O11.35 (4)C13—C141.504 (7)
C1—H1A0.9600C13—H13A0.9700
C1—H1B0.9600C13—H13B0.9700
C1—H1C0.9600C14—C151.372 (8)
O1—C21.59 (4)C14—C191.383 (7)
C2—C71.28 (3)C15—C161.432 (8)
C2—C31.30 (3)C15—H150.9300
C3—C41.3829C16—C171.361 (8)
C3—H30.9300C16—H160.9300
C4—C51.3841C17—C181.334 (9)
C4—H40.9300C17—O61.409 (7)
C4—H4'1.0807C18—C191.351 (8)
C5—C61.3860C18—H180.9300
C5—C81.556 (13)C19—H190.9300
C6—C71.3910C20—O61.386 (9)
C6—H60.9300C20—H20A0.9600
C7—H70.9300C20—H20B0.9600
C1'—O1'1.40 (5)C20—H20C0.9600
C1'—H1'10.9600C21—N21.475 (7)
C1'—H1'20.9600C21—C221.528 (8)
C1'—H1'30.9600C21—H21A0.9700
O1'—C2'1.32 (2)C21—H21B0.9700
C2'—C3'1.37 (2)C22—O51.239 (6)
C2'—C7'1.54 (3)C22—O41.241 (6)
C3'—C4'1.3893C23—N31.309 (6)
C3'—H3'0.9300C23—N41.324 (6)
C4'—C5'1.3786C23—H230.9300
C4'—H41.2981C24—C251.314 (7)
C4'—H4'0.9300C24—N31.376 (6)
C5'—C6'1.3787C24—H240.9300
C5'—C81.509 (9)C25—N41.337 (7)
C6'—C7'1.3835C25—H250.9300
C6'—H60.4131C26—N51.301 (6)
C6'—H6'0.9300C26—N61.320 (6)
C7'—H70.9680C26—H260.9300
C7'—H7'0.9300C27—C281.332 (7)
C8—N11.489 (6)C27—N51.370 (6)
C8—H8A0.9700C27—H270.9300
C8—H8B0.9700C28—N61.339 (7)
C9—N11.462 (7)C28—H280.9300
C9—C101.538 (7)N4—H4A0.8600
C9—H9A0.9700N6—H6A0.8600
C9—H9B0.9700O7—H7A0.8501
C10—O31.235 (6)O7—H7B0.8500
C10—O21.244 (6)O8—H8C0.8501
C11—N11.479 (6)O8—H8D0.8500
C11—C121.499 (8)
N3—Cd1—N5102.70 (14)N1—C11—H11A109.0
N3—Cd1—O4100.12 (14)C12—C11—H11A109.0
N5—Cd1—O490.49 (13)N1—C11—H11B109.0
N3—Cd1—O290.21 (13)C12—C11—H11B109.0
N5—Cd1—O297.39 (14)H11A—C11—H11B107.8
O4—Cd1—O2165.35 (14)N2—C12—C11113.5 (4)
N3—Cd1—N1158.18 (13)N2—C12—H12A108.9
N5—Cd1—N192.47 (14)C11—C12—H12A108.9
O4—Cd1—N195.28 (13)N2—C12—H12B108.9
O2—Cd1—N172.15 (13)C11—C12—H12B108.9
N3—Cd1—N293.55 (14)H12A—C12—H12B107.7
N5—Cd1—N2158.19 (14)N2—C13—C14117.0 (4)
O4—Cd1—N272.21 (13)N2—C13—H13A108.0
O2—Cd1—N296.99 (14)C14—C13—H13A108.0
N1—Cd1—N276.49 (16)N2—C13—H13B108.0
C1—O1—C2121 (2)C14—C13—H13B108.0
C7—C2—C3137 (3)H13A—C13—H13B107.3
C7—C2—O1114.6 (19)C15—C14—C19116.2 (5)
C3—C2—O1104 (2)C15—C14—C13123.3 (5)
C2—C3—C4103.8 (17)C19—C14—C13120.5 (6)
C2—C3—H3128.1C14—C15—C16120.5 (6)
C4—C3—H3128.1C14—C15—H15119.8
C3—C4—C5131.2C16—C15—H15119.8
C3—C4—H4114.4C17—C16—C15118.0 (6)
C5—C4—H4114.4C17—C16—H16121.0
C3—C4—H4'105.2C15—C16—H16121.0
C5—C4—H4'94.0C18—C17—C16122.4 (6)
H4—C4—H4'66.3C18—C17—O6115.6 (6)
C4—C5—C6106.0C16—C17—O6122.0 (7)
C4—C5—C8128.6 (4)C17—C18—C19118.6 (7)
C6—C5—C8124.7 (5)C17—C18—H18120.7
C5—C6—C7126.5C19—C18—H18120.7
C5—C6—H6116.8C18—C19—C14124.2 (7)
C7—C6—H6116.8C18—C19—H19117.9
C5—C6—H6'101.6C14—C19—H19117.9
C7—C6—H6'131.8O6—C20—H20A109.5
C2—C7—C6109.1 (14)O6—C20—H20B109.5
C2—C7—H7126.7H20A—C20—H20B109.5
C6—C7—H7123.0O6—C20—H20C109.5
C2—C7—H7'161.4H20A—C20—H20C109.5
C6—C7—H7'86.5H20B—C20—H20C109.5
O1'—C1'—H1'1109.5N2—C21—C22111.5 (5)
O1'—C1'—H1'2109.5N2—C21—H21A109.3
H1'1—C1'—H1'2109.5C22—C21—H21A109.3
O1'—C1'—H1'3109.5N2—C21—H21B109.3
H1'1—C1'—H1'3109.5C22—C21—H21B109.3
H1'2—C1'—H1'3109.5H21A—C21—H21B108.0
C2'—O1'—C1'112 (2)O5—C22—O4125.1 (5)
O1'—C2'—C3'135 (2)O5—C22—C21114.6 (5)
O1'—C2'—C7'106.6 (17)O4—C22—C21120.2 (5)
C3'—C2'—C7'114.2 (17)N3—C23—N4111.2 (5)
O1'—C2'—H768.9N3—C23—H23124.4
C3'—C2'—H7151.5N4—C23—H23124.4
C2'—C3'—C4'127.7 (13)C25—C24—N3109.7 (5)
C2'—C3'—H3'116.2C25—C24—H24125.1
C4'—C3'—H3'116.2N3—C24—H24125.1
C5'—C4'—C3'112.0C24—C25—N4107.2 (5)
C5'—C4'—H4110.7C24—C25—H25126.4
C3'—C4'—H4105.1N4—C25—H25126.4
C5'—C4'—H4'124.0N5—C26—N6112.2 (5)
C3'—C4'—H4'124.0N5—C26—H26123.9
H4—C4'—H4'56.8N6—C26—H26123.9
C4'—C5'—C6'127.1C28—C27—N5108.7 (5)
C4'—C5'—C8115.0 (4)C28—C27—H27125.6
C6'—C5'—C8116.5 (4)N5—C27—H27125.6
C5'—C6'—C7'118.0C27—C28—N6107.5 (5)
C5'—C6'—H6157.3C27—C28—H28126.2
C7'—C6'—H680.5N6—C28—H28126.2
C5'—C6'—H6'121.0C9—N1—C11110.2 (4)
C7'—C6'—H6'121.0C9—N1—C8112.5 (4)
C6'—C7'—C2'117.9 (7)C11—N1—C8113.3 (4)
C2'—C7'—H6133.8C9—N1—Cd1105.3 (3)
C6'—C7'—H7176.9C11—N1—Cd1105.6 (3)
C2'—C7'—H761.2C8—N1—Cd1109.4 (3)
H6—C7'—H7162.4C12—N2—C21110.3 (4)
C6'—C7'—H7'121.4C12—N2—C13113.1 (4)
C2'—C7'—H7'120.1C21—N2—C13111.7 (4)
H6—C7'—H7'104.5C12—N2—Cd1105.9 (3)
N1—C8—C5'117.6 (5)C21—N2—Cd1104.7 (3)
N1—C8—C5115.7 (6)C13—N2—Cd1110.7 (3)
N1—C8—H8A108.4C23—N3—C24104.5 (4)
C5'—C8—H8A114.5C23—N3—Cd1126.1 (3)
C5—C8—H8A108.4C24—N3—Cd1129.1 (4)
N1—C8—H8B108.4C23—N4—C25107.5 (5)
C5'—C8—H8B99.6C23—N4—H4A126.2
C5—C8—H8B108.4C25—N4—H4A126.2
H8A—C8—H8B107.4C26—N5—C27104.9 (4)
N1—C9—C10112.8 (4)C26—N5—Cd1126.5 (4)
N1—C9—H9A109.0C27—N5—Cd1128.5 (3)
C10—C9—H9A109.0C26—N6—C28106.6 (5)
N1—C9—H9B109.0C26—N6—H6A126.7
C10—C9—H9B109.0C28—N6—H6A126.7
H9A—C9—H9B107.8C10—O2—Cd1116.3 (3)
O3—C10—O2124.8 (5)C22—O4—Cd1116.8 (3)
O3—C10—C9115.3 (5)C20—O6—C17118.2 (6)
O2—C10—C9119.9 (5)H7A—O7—H7B107.7
N1—C11—C12113.0 (4)H8C—O8—H8D107.7
C1—O1—C2—C728 (3)O4—Cd1—N1—C836.9 (3)
C1—O1—C2—C3171 (2)O2—Cd1—N1—C8150.8 (3)
C7—C2—C3—C411.3 (16)N2—Cd1—N1—C8107.1 (3)
O1—C2—C3—C4165.1 (11)C11—C12—N2—C21153.7 (4)
C2—C3—C4—C517.6 (5)C11—C12—N2—C1380.3 (5)
C3—C4—C5—C626.7C11—C12—N2—Cd141.0 (4)
C3—C4—C5—C8162.5 (6)C22—C21—N2—C1273.1 (5)
C4—C5—C6—C712.3C22—C21—N2—C13160.2 (4)
C8—C5—C6—C7176.5 (6)C22—C21—N2—Cd140.4 (5)
C3—C2—C7—C621.6 (16)C14—C13—N2—C1265.7 (6)
O1—C2—C7—C6173.4 (11)C14—C13—N2—C2159.5 (6)
C5—C6—C7—C26.1 (6)C14—C13—N2—Cd1175.7 (4)
C1'—O1'—C2'—C3'9 (3)N3—Cd1—N2—C12173.3 (3)
C1'—O1'—C2'—C7'162 (2)N5—Cd1—N2—C1248.3 (6)
O1'—C2'—C3'—C4'157.1 (17)O4—Cd1—N2—C1287.2 (3)
C7'—C2'—C3'—C4'4.8 (9)O2—Cd1—N2—C1282.6 (3)
C2'—C3'—C4'—C5'10.0 (5)N1—Cd1—N2—C1212.9 (3)
C3'—C4'—C5'—C6'18.9N3—Cd1—N2—C2170.1 (3)
C3'—C4'—C5'—C8175.2 (4)N5—Cd1—N2—C2168.3 (5)
C4'—C5'—C6'—C7'11.0O4—Cd1—N2—C2129.4 (3)
C8—C5'—C6'—C7'176.7 (4)O2—Cd1—N2—C21160.8 (3)
C5'—C6'—C7'—C2'6.3 (4)N1—Cd1—N2—C21129.5 (3)
O1'—C2'—C7'—C6'173.0 (8)N3—Cd1—N2—C1350.4 (3)
C3'—C2'—C7'—C6'13.3 (8)N5—Cd1—N2—C13171.2 (4)
C4'—C5'—C8—N195.8 (4)O4—Cd1—N2—C13149.9 (4)
C6'—C5'—C8—N196.8 (5)O2—Cd1—N2—C1340.3 (3)
C4'—C5'—C8—C516 (4)N1—Cd1—N2—C13109.9 (4)
C6'—C5'—C8—C5177 (5)N4—C23—N3—C240.0 (6)
C4—C5—C8—N168.9 (7)N4—C23—N3—Cd1173.1 (3)
C6—C5—C8—N1100.2 (5)C25—C24—N3—C230.8 (6)
C4—C5—C8—C5'173 (5)C25—C24—N3—Cd1172.1 (4)
C6—C5—C8—C5'4 (4)N5—Cd1—N3—C2390.8 (4)
N1—C9—C10—O3154.8 (5)O4—Cd1—N3—C23176.4 (4)
N1—C9—C10—O226.5 (7)O2—Cd1—N3—C236.9 (4)
N1—C11—C12—N261.1 (5)N1—Cd1—N3—C2342.2 (6)
N2—C13—C14—C1595.5 (6)N2—Cd1—N3—C23103.9 (4)
N2—C13—C14—C1986.6 (7)N5—Cd1—N3—C2497.7 (4)
C19—C14—C15—C162.2 (8)O4—Cd1—N3—C244.9 (4)
C13—C14—C15—C16179.8 (5)O2—Cd1—N3—C24164.6 (4)
C14—C15—C16—C170.0 (8)N1—Cd1—N3—C24129.3 (5)
C15—C16—C17—C182.3 (10)N2—Cd1—N3—C2467.6 (4)
C15—C16—C17—O6180.0 (6)N3—C23—N4—C250.7 (6)
C16—C17—C18—C192.2 (12)C24—C25—N4—C231.2 (6)
O6—C17—C18—C19180.0 (7)N6—C26—N5—C271.1 (6)
C17—C18—C19—C140.3 (12)N6—C26—N5—Cd1176.4 (3)
C15—C14—C19—C182.4 (10)C28—C27—N5—C260.8 (6)
C13—C14—C19—C18179.5 (7)C28—C27—N5—Cd1176.6 (3)
N2—C21—C22—O5151.3 (6)N3—Cd1—N5—C2693.5 (4)
N2—C21—C22—O432.2 (8)O4—Cd1—N5—C267.0 (4)
N3—C24—C25—N41.2 (6)O2—Cd1—N5—C26174.6 (4)
N5—C27—C28—N60.3 (6)N1—Cd1—N5—C26102.3 (4)
C10—C9—N1—C1174.8 (5)N2—Cd1—N5—C2643.8 (7)
C10—C9—N1—C8157.6 (4)N3—Cd1—N5—C2789.7 (4)
C10—C9—N1—Cd138.6 (5)O4—Cd1—N5—C27169.8 (4)
C12—C11—N1—C9156.1 (4)O2—Cd1—N5—C272.2 (4)
C12—C11—N1—C876.8 (5)N1—Cd1—N5—C2774.5 (4)
C12—C11—N1—Cd142.9 (4)N2—Cd1—N5—C27133.1 (5)
C5'—C8—N1—C967.8 (6)N5—C26—N6—C281.0 (6)
C5—C8—N1—C957.8 (7)C27—C28—N6—C260.4 (6)
C5'—C8—N1—C1158.1 (7)O3—C10—O2—Cd1175.2 (5)
C5—C8—N1—C1168.1 (7)C9—C10—O2—Cd13.4 (7)
C5'—C8—N1—Cd1175.6 (5)N3—Cd1—O2—C10174.2 (4)
C5—C8—N1—Cd1174.4 (5)N5—Cd1—O2—C1071.3 (4)
N3—Cd1—N1—C967.2 (5)O4—Cd1—O2—C1050.7 (7)
N5—Cd1—N1—C967.2 (3)N1—Cd1—O2—C1018.9 (4)
O4—Cd1—N1—C9158.0 (3)N2—Cd1—O2—C1092.2 (4)
O2—Cd1—N1—C929.7 (3)O5—C22—O4—Cd1178.9 (6)
N2—Cd1—N1—C9131.8 (3)C21—C22—O4—Cd12.7 (7)
N3—Cd1—N1—C1149.5 (5)N3—Cd1—O4—C2274.9 (4)
N5—Cd1—N1—C11176.1 (3)N5—Cd1—O4—C22177.9 (4)
O4—Cd1—N1—C1185.4 (3)O2—Cd1—O4—C2259.3 (7)
O2—Cd1—N1—C1186.9 (3)N1—Cd1—O4—C2289.5 (4)
N2—Cd1—N1—C1115.2 (3)N2—Cd1—O4—C2215.6 (4)
N3—Cd1—N1—C8171.7 (4)C18—C17—O6—C20178.8 (8)
N5—Cd1—N1—C853.9 (3)C16—C17—O6—C200.9 (11)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H7A···O30.851.912.756 (14)173
N6—H6A···O3i0.861.852.703 (6)172
C28—H28···O8ii0.932.673.58 (4)167
N4—H4A···O5ii0.861.872.724 (6)170
Symmetry codes: (i) x+1/2, y+1/2, z; (ii) x1/2, y+1/2, z.

Experimental details

Crystal data
Chemical formula[Cd(C22H26N2O6)(C3H4N2)2]·2H2O
Mr699.04
Crystal system, space groupOrthorhombic, Pcab
Temperature (K)292
a, b, c (Å)15.7646 (8), 16.3172 (8), 24.7351 (12)
V3)6362.7 (5)
Z8
Radiation typeMo Kα
µ (mm1)0.74
Crystal size (mm)0.30 × 0.25 × 0.07
Data collection
DiffractometerBruker SMART CCD area-detector
Absorption correctionMulti-scan
(SADABS; Sheldrick, 2001)
Tmin, Tmax0.796, 0.949
No. of measured, independent and
observed [I > 2σ(I)] reflections
63596, 6253, 3809
Rint0.088
(sin θ/λ)max1)0.617
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.059, 0.179, 1.03
No. of reflections6253
No. of parameters430
No. of restraints102
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.69, 0.78

Computer programs: SMART (Bruker, 2000), SAINT (Bruker, 2000), SAINT, SHELXS97 (Sheldrick, 1997a), SHELXL97 (Sheldrick, 1997a), SHELXTL (Sheldrick, 1997b), SHELXTL.

Selected geometric parameters (Å, º) top
Cd1—N32.261 (4)Cd1—O22.325 (4)
Cd1—N52.276 (4)Cd1—N12.415 (4)
Cd1—O42.311 (4)Cd1—N22.426 (4)
N5—Cd1—O490.49 (13)O4—Cd1—N272.21 (13)
N5—Cd1—O297.39 (14)O2—Cd1—N296.99 (14)
N3—Cd1—N1158.18 (13)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H7A···O30.851.912.756 (14)172.7
N6—H6A···O3i0.861.852.703 (6)172.3
C28—H28···O8ii0.932.673.58 (4)167.0
N4—H4A···O5ii0.861.872.724 (6)169.6
Symmetry codes: (i) x+1/2, y+1/2, z; (ii) x1/2, y+1/2, z.
 

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