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The design and synthesis of functional coordination polymers is motivated not only by their structural beauty but also by their potential applications. ZnII and CdII coordination polymers are promising candidates for producing photoactive materials because these d10 metal ions not only possess a variety of coordination numbers and geometries, but also exhibit luminescence properties when bound to functional ligands. It is difficult to predict the final structure of such polymers because the assembly process is influenced by many subtle factors. Bis(imidazol-1-yl)-substituted alkane/benzene mol­ecules are good bridging ligands because their flexibility allows them to bend and rotate when they coordinate to metal centres. Two new ZnII and CdII coordination polymers based on mixed ligands, namely, poly[[μ2-1,4-bis­(imidazol-1-ylmeth­yl)benzene-κ2N3:N3′]bis­(μ3-2,2-di­methyl­butano­ato-κ3O1:O4:O4′)dizinc(II)], [Zn2(C6H8O4)2(C14H14N4)]n, and poly[[μ2-1,4-bis­(imidazol-1-ylmeth­yl)benzene-κ2N3:N3′]bis­(μ3-2,2-di­methyl­butano­ato-κ5O1,O1′:O4,O4′:O4)dicadmium(II)], [Cd2(C6H8O4)2(C14H14N4)]n, have been synthesized under hydro­thermal conditions and characterized by single-crystal X-ray diffraction, elemental analysis, IR spec­troscopy and thermogravimetric analysis. Both complexes crystallize in the monoclinic space group C2/c with similar unit-cell parameters and feature two-dimensional structures formed by the inter­connection of S-shaped Zn(Cd)–2,2-di­methyl­succinate chains with 1,4-bis­(imidazol-1-ylmeth­yl)benzene bridges. However, the CdII and ZnII centres have different coordination numbers and the 2,2-di­methyl­succinate ligands display different coordination modes. Both complexes exhibit a blue photoluminescence in the solid state at room tem­perature.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229616010603/yf3105sup1.cif
Contains datablocks dj3530, dj3531

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229616010603/yf3105dj3530sup2.hkl
Contains datablock dj3530

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229616010603/yf3105dj3531sup3.hkl
Contains datablock dj3531

CCDC references: 1488874; 1488873

Computing details top

For both compounds, data collection: APEX2 (Bruker, 2012); cell refinement: APEX2 (Bruker, 2012); data reduction: SAINT (Bruker, 2012); 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) and PLATON (Spek, 2009).

(dj3530) Poly[[µ2-1,4-bis(imidazol-1-ylmethyl)benzene-κ2N3:N3']bis(µ3-2,2-dimethylbutanoato-κ3O1:O4:O4')dizinc(II)] top
Crystal data top
[Zn2(C6H8O4)2(C14H14N4)]F(000) = 1352
Mr = 657.28Dx = 1.646 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 10.059 (6) ÅCell parameters from 3260 reflections
b = 20.839 (13) Åθ = 2.3–28.0°
c = 13.198 (8) ŵ = 1.87 mm1
β = 106.567 (9)°T = 296 K
V = 2652 (3) Å3Block, colorless
Z = 40.26 × 0.25 × 0.21 mm
Data collection top
Bruker APEXII CCD area-detector
diffractometer
3263 independent reflections
Radiation source: fine-focus sealed tube2617 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.046
phi and ω scansθmax = 28.4°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2012)
h = 1312
Tmin = 0.643, Tmax = 0.695k = 2027
8289 measured reflectionsl = 1717
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.039H-atom parameters constrained
wR(F2) = 0.098 w = 1/[σ2(Fo2) + (0.0561P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.00(Δ/σ)max = 0.001
3263 reflectionsΔρmax = 0.88 e Å3
182 parametersΔρmin = 0.70 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0216 (8)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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*/Ueq
C10.2417 (2)0.89105 (12)0.72458 (18)0.0265 (5)
C20.1554 (2)0.88417 (12)0.60894 (17)0.0257 (5)
C30.1814 (3)0.93929 (11)0.54097 (19)0.0271 (5)
H3A0.11940.93390.47030.033*
H3B0.15530.97890.56890.033*
C40.3263 (3)0.94752 (11)0.53172 (18)0.0256 (5)
C50.1838 (4)0.81974 (13)0.5637 (2)0.0466 (8)
H5A0.12900.81640.49130.070*
H5B0.16000.78550.60380.070*
H5C0.28040.81690.56750.070*
C60.0026 (3)0.88723 (18)0.6077 (2)0.0508 (8)
H6A0.05530.88310.53630.076*
H6B0.01540.92760.63620.076*
H6C0.01700.85290.64980.076*
C70.3469 (2)0.90206 (12)1.11939 (18)0.0260 (5)
H70.34380.94501.13750.031*
C80.3431 (3)0.79762 (12)1.1277 (2)0.0337 (6)
H80.33670.75591.15070.040*
C90.3647 (3)0.81574 (12)1.0352 (2)0.0333 (6)
H90.37670.78800.98330.040*
C100.2962 (2)0.85880 (13)1.28073 (19)0.0307 (5)
H10A0.33370.89871.31500.037*
H10B0.33870.82381.32720.037*
C110.1424 (2)0.85765 (12)1.26456 (17)0.0255 (5)
C120.0702 (2)0.80013 (12)1.25671 (19)0.0302 (5)
H120.11730.76141.26060.036*
C130.0704 (3)0.91564 (12)1.25725 (19)0.0285 (5)
H130.11800.95431.26220.034*
Zn10.38320 (3)0.933764 (12)0.906393 (19)0.02351 (13)
O10.2788 (2)0.84343 (9)0.78101 (15)0.0447 (5)
O20.26604 (19)0.94784 (9)0.76064 (14)0.0347 (4)
O30.42509 (19)0.92307 (9)0.60092 (15)0.0367 (5)
O40.3406 (2)0.97935 (9)0.45507 (14)0.0414 (5)
N10.36634 (19)0.88157 (9)1.03007 (15)0.0265 (4)
N20.33239 (19)0.85287 (9)1.18050 (15)0.0249 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0207 (12)0.0412 (14)0.0194 (11)0.0023 (10)0.0085 (9)0.0014 (10)
C20.0218 (12)0.0342 (13)0.0194 (11)0.0070 (9)0.0033 (9)0.0001 (9)
C30.0225 (12)0.0360 (13)0.0207 (11)0.0015 (10)0.0028 (9)0.0052 (9)
C40.0279 (13)0.0283 (12)0.0220 (11)0.0078 (9)0.0093 (9)0.0030 (9)
C50.070 (2)0.0335 (14)0.0351 (15)0.0112 (14)0.0129 (14)0.0075 (11)
C60.0230 (14)0.089 (2)0.0386 (16)0.0137 (14)0.0051 (12)0.0072 (15)
C70.0226 (12)0.0299 (12)0.0262 (12)0.0015 (9)0.0081 (9)0.0020 (9)
C80.0351 (14)0.0292 (13)0.0363 (14)0.0030 (11)0.0093 (11)0.0004 (10)
C90.0347 (14)0.0346 (14)0.0308 (13)0.0031 (11)0.0095 (11)0.0063 (10)
C100.0219 (12)0.0472 (15)0.0222 (12)0.0009 (11)0.0052 (9)0.0033 (10)
C110.0224 (12)0.0377 (13)0.0172 (10)0.0001 (10)0.0066 (9)0.0019 (9)
C120.0274 (13)0.0308 (13)0.0341 (13)0.0049 (10)0.0113 (10)0.0023 (10)
C130.0306 (13)0.0295 (12)0.0244 (12)0.0049 (10)0.0060 (10)0.0001 (9)
Zn10.01921 (18)0.0334 (2)0.01853 (17)0.00077 (10)0.00643 (11)0.00087 (10)
O10.0543 (13)0.0521 (12)0.0265 (10)0.0087 (10)0.0095 (9)0.0137 (8)
O20.0324 (10)0.0427 (10)0.0240 (9)0.0072 (8)0.0002 (7)0.0090 (7)
O30.0198 (9)0.0593 (12)0.0326 (10)0.0003 (8)0.0098 (8)0.0108 (8)
O40.0548 (12)0.0417 (11)0.0305 (10)0.0182 (9)0.0163 (9)0.0060 (8)
N10.0199 (10)0.0356 (11)0.0239 (10)0.0011 (8)0.0061 (8)0.0004 (8)
N20.0183 (10)0.0339 (11)0.0233 (10)0.0017 (8)0.0071 (8)0.0034 (8)
Geometric parameters (Å, º) top
C1—O11.233 (3)C8—C91.353 (4)
C1—O21.273 (3)C8—N21.366 (3)
C1—C21.532 (3)C8—H80.9300
C1—Zn12.575 (3)C9—N11.374 (3)
C2—C31.525 (3)C9—H90.9300
C2—C51.529 (4)C10—N21.474 (3)
C2—C61.533 (4)C10—C111.501 (3)
C3—C41.506 (4)C10—H10A0.9700
C3—H3A0.9700C10—H10B0.9700
C3—H3B0.9700C11—C121.390 (4)
C4—O31.251 (3)C11—C131.398 (4)
C4—O41.252 (3)C12—C12i1.372 (5)
C5—H5A0.9600C12—H120.9300
C5—H5B0.9600C13—C13i1.374 (5)
C5—H5C0.9600C13—H130.9300
C6—H6A0.9600Zn1—O21.970 (2)
C6—H6B0.9600Zn1—O3ii1.971 (2)
C6—H6C0.9600Zn1—O4iii2.008 (2)
C7—N11.320 (3)Zn1—N12.008 (2)
C7—N21.338 (3)O3—Zn1ii1.971 (2)
C7—H70.9300O4—Zn1iv2.008 (2)
O1—C1—O2122.0 (2)N2—C8—H8126.8
O1—C1—C2121.0 (2)C8—C9—N1109.3 (2)
O2—C1—C2117.0 (2)C8—C9—H9125.3
O1—C1—Zn173.95 (15)N1—C9—H9125.3
O2—C1—Zn148.22 (11)N2—C10—C11112.30 (19)
C2—C1—Zn1165.08 (17)N2—C10—H10A109.1
C3—C2—C5110.4 (2)C11—C10—H10A109.1
C3—C2—C1111.84 (19)N2—C10—H10B109.1
C5—C2—C1110.8 (2)C11—C10—H10B109.1
C3—C2—C6107.6 (2)H10A—C10—H10B107.9
C5—C2—C6109.3 (2)C12—C11—C13119.4 (2)
C1—C2—C6106.7 (2)C12—C11—C10121.3 (2)
C4—C3—C2117.75 (19)C13—C11—C10119.3 (2)
C4—C3—H3A107.9C12i—C12—C11120.42 (14)
C2—C3—H3A107.9C12i—C12—H12119.8
C4—C3—H3B107.9C11—C12—H12119.8
C2—C3—H3B107.9C13i—C13—C11120.18 (14)
H3A—C3—H3B107.2C13i—C13—H13119.9
O3—C4—O4123.7 (2)C11—C13—H13119.9
O3—C4—C3118.7 (2)O2—Zn1—O3ii106.87 (9)
O4—C4—C3117.6 (2)O2—Zn1—O4iii93.18 (8)
C2—C5—H5A109.5O3ii—Zn1—O4iii114.74 (8)
C2—C5—H5B109.5O2—Zn1—N1135.11 (9)
H5A—C5—H5B109.5O3ii—Zn1—N1106.80 (8)
C2—C5—H5C109.5O4iii—Zn1—N198.81 (9)
H5A—C5—H5C109.5O2—Zn1—C128.81 (8)
H5B—C5—H5C109.5O3ii—Zn1—C1101.78 (8)
C2—C6—H6A109.5O4iii—Zn1—C1119.89 (8)
C2—C6—H6B109.5N1—Zn1—C1114.70 (9)
H6A—C6—H6B109.5C1—O2—Zn1102.97 (15)
C2—C6—H6C109.5C4—O3—Zn1ii120.23 (16)
H6A—C6—H6C109.5C4—O4—Zn1iv145.14 (17)
H6B—C6—H6C109.5C7—N1—C9105.8 (2)
N1—C7—N2111.1 (2)C7—N1—Zn1128.25 (17)
N1—C7—H7124.4C9—N1—Zn1125.87 (17)
N2—C7—H7124.4C7—N2—C8107.5 (2)
C9—C8—N2106.3 (2)C7—N2—C10125.0 (2)
C9—C8—H8126.8C8—N2—C10127.2 (2)
O1—C1—C2—C3151.1 (2)O2—C1—Zn1—N1141.44 (16)
O2—C1—C2—C332.7 (3)C2—C1—Zn1—N1148.8 (6)
Zn1—C1—C2—C326.6 (7)O1—C1—O2—Zn16.0 (3)
O1—C1—C2—C527.4 (3)C2—C1—O2—Zn1177.87 (17)
O2—C1—C2—C5156.4 (2)O3ii—Zn1—O2—C183.74 (16)
Zn1—C1—C2—C5150.2 (6)O4iii—Zn1—O2—C1159.21 (16)
O1—C1—C2—C691.5 (3)N1—Zn1—O2—C153.4 (2)
O2—C1—C2—C684.6 (3)O4—C4—O3—Zn1ii0.2 (3)
Zn1—C1—C2—C690.8 (6)C3—C4—O3—Zn1ii178.96 (16)
C5—C2—C3—C462.2 (3)O3—C4—O4—Zn1iv83.7 (4)
C1—C2—C3—C461.7 (3)C3—C4—O4—Zn1iv95.4 (3)
C6—C2—C3—C4178.6 (2)N2—C7—N1—C90.3 (3)
C2—C3—C4—O320.7 (3)N2—C7—N1—Zn1176.15 (15)
C2—C3—C4—O4160.0 (2)C8—C9—N1—C70.5 (3)
N2—C8—C9—N10.5 (3)C8—C9—N1—Zn1176.07 (17)
N2—C10—C11—C1284.2 (3)O2—Zn1—N1—C7109.6 (2)
N2—C10—C11—C1395.7 (3)O3ii—Zn1—N1—C7113.3 (2)
C13—C11—C12—C12i0.8 (4)O4iii—Zn1—N1—C76.0 (2)
C10—C11—C12—C12i179.2 (3)C1—Zn1—N1—C7134.76 (19)
C12—C11—C13—C13i0.2 (4)O2—Zn1—N1—C966.3 (2)
C10—C11—C13—C13i179.8 (3)O3ii—Zn1—N1—C970.9 (2)
O1—C1—Zn1—O2174.7 (2)O4iii—Zn1—N1—C9169.9 (2)
C2—C1—Zn1—O27.4 (6)C1—Zn1—N1—C941.1 (2)
O1—C1—Zn1—O3ii81.61 (16)N1—C7—N2—C80.0 (3)
O2—C1—Zn1—O3ii103.66 (16)N1—C7—N2—C10173.93 (19)
C2—C1—Zn1—O3ii96.3 (6)C9—C8—N2—C70.3 (3)
O1—C1—Zn1—O4iii150.59 (14)C9—C8—N2—C10174.1 (2)
O2—C1—Zn1—O4iii24.13 (18)C11—C10—N2—C789.6 (3)
C2—C1—Zn1—O4iii31.5 (7)C11—C10—N2—C883.2 (3)
O1—C1—Zn1—N133.28 (17)
Symmetry codes: (i) x, y, z+5/2; (ii) x+1, y, z+3/2; (iii) x, y+2, z+1/2; (iv) x, y+2, z1/2.
(dj3531) Poly[[µ2-1,4-bis(imidazol-1-ylmethyl)benzene-κ2N3:N3']bis(µ3-2,2-dimethylbutanoato-κ3O1:O4:O4')dicadmium(II)] top
Crystal data top
[Cd2(C6H8O4)2(C14H14N4)]F(000) = 1496
Mr = 751.34Dx = 1.835 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 10.575 (3) ÅCell parameters from 4764 reflections
b = 20.477 (5) Åθ = 2.4–28.6°
c = 13.938 (3) ŵ = 1.62 mm1
β = 115.703 (14)°T = 296 K
V = 2719.6 (12) Å3Block, colorless
Z = 40.26 × 0.21 × 0.17 mm
Data collection top
Bruker APEXII CCD area-detector
diffractometer
3381 independent reflections
Radiation source: fine-focus sealed tube2963 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.042
phi and ω scansθmax = 28.5°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Bruker, 2012)
h = 1314
Tmin = 0.678, Tmax = 0.770k = 2726
8603 measured reflectionsl = 1810
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.034H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.092 w = 1/[σ2(Fo2) + (0.0533P)2 + 0.0557P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.012
3381 reflectionsΔρmax = 1.05 e Å3
184 parametersΔρmin = 1.36 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0034 (2)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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*/Ueq
Cd10.773049 (19)0.177121 (9)0.923802 (13)0.02770 (11)
O10.7807 (2)0.10343 (10)0.79074 (15)0.0394 (5)
O20.7278 (2)0.20682 (9)0.75732 (15)0.0372 (5)
O30.5599 (2)0.13698 (13)0.9058 (2)0.0559 (6)
O40.6247 (2)0.22514 (11)0.9983 (2)0.0575 (7)
N10.9369 (2)0.12452 (11)1.05943 (17)0.0299 (5)
N21.1256 (2)0.09868 (10)1.20142 (16)0.0269 (4)
C10.7430 (3)0.14979 (13)0.72774 (19)0.0261 (5)
C20.7199 (3)0.14116 (13)0.6126 (2)0.0288 (5)
C30.6051 (3)0.18709 (13)0.5407 (2)0.0305 (6)
H3A0.63910.23150.55790.037*
H3B0.58860.17890.46770.037*
C40.5334 (3)0.18223 (13)0.9529 (2)0.0317 (6)
C50.6856 (4)0.07069 (15)0.5756 (2)0.0462 (8)
H5A0.75570.04230.62530.069*
H5B0.68430.06590.50660.069*
H5C0.59530.05940.57150.069*
C60.8570 (4)0.1594 (2)0.6071 (3)0.0487 (8)
H6A0.88280.20330.63260.073*
H6B0.84420.15660.53470.073*
H6C0.92990.12990.65060.073*
C71.0450 (3)0.14716 (13)1.1438 (2)0.0292 (5)
H71.06240.19121.16080.035*
C81.0673 (3)0.04124 (13)1.1521 (2)0.0353 (6)
H81.10070.00071.17420.042*
C90.9504 (3)0.05839 (14)1.0643 (2)0.0362 (6)
H90.88880.02931.01480.043*
C101.2580 (3)0.10580 (16)1.2965 (2)0.0342 (6)
H10A1.26680.07071.34560.041*
H10B1.25720.14671.33130.041*
C111.3831 (3)0.10469 (13)1.27156 (19)0.0286 (5)
C121.4418 (3)0.04608 (13)1.2605 (2)0.0354 (6)
H121.40200.00671.26680.042*
C131.4413 (3)0.16262 (14)1.2602 (2)0.0320 (6)
H131.40270.20211.26760.038*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02447 (15)0.03472 (15)0.01904 (14)0.00038 (6)0.00488 (10)0.00079 (6)
O10.0466 (12)0.0422 (11)0.0241 (9)0.0139 (9)0.0105 (9)0.0099 (8)
O20.0530 (13)0.0323 (10)0.0244 (9)0.0021 (9)0.0149 (9)0.0015 (8)
O30.0362 (12)0.0746 (16)0.0618 (15)0.0112 (11)0.0259 (11)0.0277 (13)
O40.0390 (13)0.0442 (12)0.0766 (17)0.0176 (10)0.0133 (12)0.0101 (12)
N10.0260 (11)0.0362 (11)0.0240 (10)0.0039 (9)0.0076 (9)0.0001 (9)
N20.0222 (10)0.0359 (11)0.0202 (10)0.0022 (9)0.0070 (8)0.0014 (8)
C10.0195 (12)0.0343 (13)0.0206 (11)0.0011 (10)0.0049 (9)0.0023 (10)
C20.0300 (14)0.0364 (13)0.0208 (12)0.0042 (10)0.0117 (10)0.0036 (10)
C30.0326 (15)0.0365 (13)0.0202 (13)0.0047 (11)0.0096 (11)0.0065 (10)
C40.0270 (14)0.0385 (15)0.0214 (13)0.0050 (10)0.0028 (11)0.0060 (10)
C50.064 (2)0.0387 (16)0.0335 (16)0.0079 (15)0.0191 (14)0.0023 (12)
C60.0310 (16)0.080 (2)0.0383 (18)0.0061 (17)0.0183 (14)0.0065 (17)
C70.0275 (13)0.0337 (13)0.0237 (12)0.0012 (10)0.0085 (10)0.0019 (10)
C80.0363 (15)0.0306 (13)0.0330 (14)0.0019 (11)0.0094 (12)0.0005 (11)
C90.0360 (15)0.0360 (13)0.0314 (14)0.0000 (12)0.0099 (12)0.0037 (11)
C100.0262 (13)0.0524 (16)0.0205 (12)0.0020 (12)0.0069 (10)0.0009 (11)
C110.0237 (12)0.0402 (14)0.0166 (11)0.0022 (10)0.0039 (9)0.0022 (10)
C120.0343 (15)0.0328 (13)0.0399 (15)0.0034 (11)0.0169 (12)0.0003 (11)
C130.0362 (16)0.0332 (12)0.0241 (13)0.0021 (11)0.0108 (11)0.0021 (10)
Geometric parameters (Å, º) top
Cd1—N12.212 (2)C3—H3A0.9700
Cd1—O22.2406 (19)C3—H3B0.9700
Cd1—O32.309 (2)C4—C3ii1.508 (4)
Cd1—O4i2.310 (2)C5—H5A0.9600
Cd1—O12.419 (2)C5—H5B0.9600
Cd1—O42.433 (3)C5—H5C0.9600
Cd1—C12.670 (3)C6—H6A0.9600
Cd1—C42.737 (3)C6—H6B0.9600
O1—C11.236 (3)C6—H6C0.9600
O2—C11.272 (3)C7—H70.9300
O3—C41.236 (4)C8—C91.355 (4)
O4—C41.255 (3)C8—H80.9300
O4—Cd1i2.310 (2)C9—H90.9300
N1—C71.319 (3)C10—C111.506 (4)
N1—C91.360 (4)C10—H10A0.9700
N2—C71.328 (3)C10—H10B0.9700
N2—C81.367 (3)C11—C131.377 (4)
N2—C101.459 (3)C11—C121.390 (4)
C1—C21.525 (3)C12—C12iii1.384 (6)
C2—C51.522 (4)C12—H120.9304
C2—C31.519 (4)C13—C13iii1.388 (6)
C2—C61.531 (4)C13—H130.9306
C3—C4ii1.508 (4)
N1—Cd1—O2138.88 (8)C1—C2—C6107.5 (2)
N1—Cd1—O3106.58 (9)C3—C2—C6108.6 (2)
O2—Cd1—O3102.97 (9)C4ii—C3—C2116.1 (2)
N1—Cd1—O4i89.25 (9)C4ii—C3—H3A108.3
O2—Cd1—O4i95.60 (9)C2—C3—H3A108.3
O3—Cd1—O4i126.55 (9)C4ii—C3—H3B108.3
N1—Cd1—O194.43 (7)C2—C3—H3B108.3
O2—Cd1—O155.84 (7)H3A—C3—H3B107.4
O3—Cd1—O192.89 (8)O3—C4—O4119.4 (3)
O4i—Cd1—O1137.42 (9)O3—C4—C3ii122.0 (2)
N1—Cd1—O4104.06 (9)O4—C4—C3ii118.6 (3)
O2—Cd1—O4116.41 (8)O3—C4—Cd156.96 (16)
O3—Cd1—O453.87 (8)O4—C4—Cd162.74 (18)
O4i—Cd1—O472.91 (9)C3ii—C4—Cd1175.12 (19)
O1—Cd1—O4145.23 (8)C2—C5—H5A109.5
N1—Cd1—C1118.30 (8)C2—C5—H5B109.5
O2—Cd1—C128.33 (8)H5A—C5—H5B109.5
O3—Cd1—C197.88 (8)C2—C5—H5C109.5
O4i—Cd1—C1119.10 (9)H5A—C5—H5C109.5
O1—Cd1—C127.55 (7)H5B—C5—H5C109.5
O4—Cd1—C1135.16 (8)C2—C6—H6A109.5
N1—Cd1—C4108.93 (8)C2—C6—H6B109.5
O2—Cd1—C4110.33 (8)H6A—C6—H6B109.5
O3—Cd1—C426.66 (8)C2—C6—H6C109.5
O4i—Cd1—C499.91 (9)H6A—C6—H6C109.5
O1—Cd1—C4118.58 (8)H6B—C6—H6C109.5
O4—Cd1—C427.30 (8)N1—C7—N2110.9 (2)
C1—Cd1—C4116.91 (8)N1—C7—H7124.5
C1—O1—Cd187.57 (16)N2—C7—H7124.5
C1—O2—Cd194.95 (15)C9—C8—N2105.5 (2)
C4—O3—Cd196.38 (18)C9—C8—H8127.3
C4—O4—Cd1i160.8 (2)N2—C8—H8127.3
C4—O4—Cd190.0 (2)C8—C9—N1109.8 (2)
Cd1i—O4—Cd1107.09 (9)C8—C9—H9125.1
C7—N1—C9105.9 (2)N1—C9—H9125.1
C7—N1—Cd1130.22 (18)N2—C10—C11112.5 (2)
C9—N1—Cd1123.63 (18)N2—C10—H10A109.1
C7—N2—C8108.0 (2)C11—C10—H10A109.1
C7—N2—C10125.9 (2)N2—C10—H10B109.1
C8—N2—C10126.0 (2)C11—C10—H10B109.1
O1—C1—O2121.5 (2)H10A—C10—H10B107.8
O1—C1—C2120.9 (2)C13—C11—C12119.2 (3)
O2—C1—C2117.6 (2)C13—C11—C10119.6 (2)
O1—C1—Cd164.88 (14)C12—C11—C10121.1 (2)
O2—C1—Cd156.73 (12)C12iii—C12—C11120.28 (16)
C2—C1—Cd1174.20 (18)C12iii—C12—H12120.0
C5—C2—C1111.9 (2)C11—C12—H12119.7
C5—C2—C3111.0 (2)C11—C13—C13iii120.50 (16)
C1—C2—C3109.8 (2)C11—C13—H13119.7
C5—C2—C6107.8 (3)C13iii—C13—H13119.8
N1—Cd1—O1—C1151.59 (16)O2—Cd1—C1—C29.7 (17)
O2—Cd1—O1—C12.20 (15)O3—Cd1—C1—C293.1 (18)
O3—Cd1—O1—C1101.53 (17)O4i—Cd1—C1—C246.8 (18)
O4i—Cd1—O1—C157.9 (2)O1—Cd1—C1—C2174.1 (19)
O4—Cd1—O1—C185.8 (2)O4—Cd1—C1—C247.9 (18)
C4—Cd1—O1—C194.03 (17)C4—Cd1—C1—C273.4 (18)
N1—Cd1—O2—C152.7 (2)O1—C1—C2—C524.9 (4)
O3—Cd1—O2—C182.47 (16)O2—C1—C2—C5158.1 (3)
O4i—Cd1—O2—C1147.99 (15)Cd1—C1—C2—C5148.9 (17)
O1—Cd1—O2—C12.15 (14)O1—C1—C2—C3148.6 (3)
O4—Cd1—O2—C1138.33 (15)O2—C1—C2—C334.3 (3)
C4—Cd1—O2—C1109.26 (15)Cd1—C1—C2—C325.2 (19)
N1—Cd1—O3—C499.30 (19)O1—C1—C2—C693.3 (3)
O2—Cd1—O3—C4109.63 (19)O2—C1—C2—C683.7 (3)
O4i—Cd1—O3—C42.4 (2)Cd1—C1—C2—C692.8 (18)
O1—Cd1—O3—C4165.21 (19)C5—C2—C3—C4ii69.4 (3)
O4—Cd1—O3—C43.77 (17)C1—C2—C3—C4ii54.8 (3)
C1—Cd1—O3—C4137.98 (19)C6—C2—C3—C4ii172.2 (3)
N1—Cd1—O4—C4104.13 (18)Cd1—O3—C4—O46.8 (3)
O2—Cd1—O4—C483.32 (19)Cd1—O3—C4—C3ii174.3 (2)
O3—Cd1—O4—C43.68 (16)Cd1i—O4—C4—O3159.6 (6)
O4i—Cd1—O4—C4171.1 (2)Cd1—O4—C4—O36.4 (3)
O1—Cd1—O4—C415.9 (3)Cd1i—O4—C4—C3ii21.5 (9)
C1—Cd1—O4—C456.7 (2)Cd1—O4—C4—C3ii174.7 (2)
N1—Cd1—O4—Cd1i84.77 (11)Cd1i—O4—C4—Cd1153.2 (8)
O2—Cd1—O4—Cd1i87.78 (11)N1—Cd1—C4—O389.4 (2)
O3—Cd1—O4—Cd1i174.78 (17)O2—Cd1—C4—O378.2 (2)
O4i—Cd1—O4—Cd1i0.0O4i—Cd1—C4—O3178.0 (2)
O1—Cd1—O4—Cd1i155.21 (8)O1—Cd1—C4—O316.9 (2)
C1—Cd1—O4—Cd1i114.35 (11)O4—Cd1—C4—O3173.4 (3)
C4—Cd1—O4—Cd1i171.1 (2)C1—Cd1—C4—O348.0 (2)
O2—Cd1—N1—C796.3 (3)N1—Cd1—C4—O483.99 (19)
O3—Cd1—N1—C7129.5 (2)O2—Cd1—C4—O4108.44 (18)
O4i—Cd1—N1—C71.3 (2)O3—Cd1—C4—O4173.4 (3)
O1—Cd1—N1—C7136.2 (2)O4i—Cd1—C4—O48.6 (2)
O4—Cd1—N1—C773.5 (2)O1—Cd1—C4—O4169.76 (17)
C1—Cd1—N1—C7121.7 (2)C1—Cd1—C4—O4138.60 (18)
C4—Cd1—N1—C7101.6 (2)N1—Cd1—C4—C3ii169 (2)
O2—Cd1—N1—C976.8 (3)O2—Cd1—C4—C3ii1 (2)
O3—Cd1—N1—C957.4 (2)O3—Cd1—C4—C3ii80 (2)
O4i—Cd1—N1—C9174.5 (2)O4i—Cd1—C4—C3ii98 (2)
O1—Cd1—N1—C937.0 (2)O1—Cd1—C4—C3ii63 (2)
O4—Cd1—N1—C9113.3 (2)O4—Cd1—C4—C3ii107 (2)
C1—Cd1—N1—C951.5 (3)C1—Cd1—C4—C3ii32 (2)
C4—Cd1—N1—C985.3 (2)C9—N1—C7—N20.0 (3)
Cd1—O1—C1—O23.8 (2)Cd1—N1—C7—N2174.09 (17)
Cd1—O1—C1—C2179.3 (2)C8—N2—C7—N10.0 (3)
Cd1—O2—C1—O14.1 (3)C10—N2—C7—N1176.2 (2)
Cd1—O2—C1—C2178.9 (2)C7—N2—C8—C90.0 (3)
N1—Cd1—C1—O132.60 (19)C10—N2—C8—C9176.2 (2)
O2—Cd1—C1—O1176.2 (3)N2—C8—C9—N10.0 (4)
O3—Cd1—C1—O181.08 (17)C7—N1—C9—C80.0 (3)
O4i—Cd1—C1—O1139.02 (16)Cd1—N1—C9—C8174.58 (19)
O4—Cd1—C1—O1126.24 (16)C7—N2—C10—C1193.5 (3)
C4—Cd1—C1—O1100.76 (17)C8—N2—C10—C1182.0 (3)
N1—Cd1—C1—O2143.55 (15)N2—C10—C11—C1396.7 (3)
O3—Cd1—C1—O2102.77 (16)N2—C10—C11—C1283.8 (3)
O4i—Cd1—C1—O237.14 (17)C13—C11—C12—C12iii0.7 (5)
O1—Cd1—C1—O2176.2 (3)C10—C11—C12—C12iii178.9 (3)
O4—Cd1—C1—O257.60 (19)C12—C11—C13—C13iii1.2 (5)
C4—Cd1—C1—O283.08 (17)C10—C11—C13—C13iii178.4 (3)
N1—Cd1—C1—C2153.3 (18)
Symmetry codes: (i) x+3/2, y+1/2, z+2; (ii) x+1, y, z+3/2; (iii) x+3, y, z+5/2.
 

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