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With the rapid development of modern industry, water pollution has become an intra­ctable environmental issue facing humans worldwide. In particular, the organic dyes discharged into natural water from dyestuffs, dyeing and the textile industry are the main sources of pollution in wastewater. To eliminate these types of pollutants, degradation of organic contaminants through a photocata­lytic technique is an effective methodology. To exploit more crystalline photocatalysts for the degradation of organic dyes, two coordination polymers, namely catena-poly[[(3,5-di­carb­oxy­benzene-1-carboxyl­ato-κO1)silver(I)]-μ-trans-1-(pyridin-3-yl)-2-(pyridin-4-yl)ethene-κ2N:N′], [Ag(C9H5O6)(C12H10N2)]n or [Ag(H2BTC)(3,4′-bpe)]n, (I), and poly[[(μ3-5-carb­oxy­benzene-1,3-dicarboxyl­ato-κ4O1,O1′:O3:O3)[μ-trans-1-(pyridin-3-yl)-2-(pyridin-4-yl)ethene-κ2N:N′]cadmium(II)] monohydrate], {[Cd(C9H4O6)(C12H10N2)]·H2O}n or {[Cd(HBTC)(3,4′-bpe)]·H2O}n, (II), have been prepared by the hydro­thermal reactions of benzene-1,3,5-tri­carb­oxy­lic acid (H3BTC) and trans-1-(pyridin-3-yl)-2-(pyridin-4-yl)ethene (3,4′-bpe) in the presence of AgNO3 or Cd(NO3)2·4H2O, respectively. These two title compounds have been structurally characterized by IR spectroscopy, elemental analysis, single-crystal X-ray diffraction and powder X-ray diffraction. In (I), the AgI ions and organic ligands form a one-dimensional coordination chain, and adjacent coordination chains are connected by Ag...O inter­actions to give rise to a two-dimensional supra­molecular network. Each two-dimensional network is entangled with other equivalent networks to generate an infrequent inter­locked 2D→3D (2D and 3D are two- and three-dimensional, respectively) supra­molecular framework. In (II), the CdII ions are bridged by the HBTC2− and 3,4′-bpe ligands, which lie across centres of inversion, to give a two-dimensional coordination network. The thermal stabilities and photocatalytic properties of the title compounds have also been studied.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229617013444/qs3065sup1.cif
Contains datablocks I, II, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617013444/qs3065Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617013444/qs3065IIsup3.hkl
Contains datablock II

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229617013444/qs3065sup4.pdf
IT and UV-Vis spectra

CCDC references: 1575417; 1575416

Computing details top

For both structures, data collection: SMART (Bruker, 2001); cell refinement: SMART (Bruker, 2001); data reduction: SAINT-Plus (Bruker, 2009); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg, 2010); software used to prepare material for publication: publCIF (Westrip, 2010).

catena-Poly[[(3,5-dicarboxybenzene-1-carboxylato-κO1)silver(I)]-µ-trans-1-(pyridin-3-yl)-2-(pyridin-4-yl)ethene-κ2N:N'] (I) top
Crystal data top
[Ag(C9H5O6)(C12H10N2)]F(000) = 1000
Mr = 499.22Dx = 1.777 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 8.4981 (17) ÅCell parameters from 33713 reflections
b = 17.669 (4) Åθ = 3.1–27.6°
c = 12.658 (3) ŵ = 1.12 mm1
β = 100.95 (3)°T = 223 K
V = 1866.0 (7) Å3Block, colorless
Z = 40.13 × 0.12 × 0.08 mm
Data collection top
Bruker SMART CCD area detector
diffractometer
3868 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.022
phi and ω scansθmax = 27.6°, θmin = 2.8°
Absorption correction: multi-scan
(SADABS; Bruker, 2008)
h = 1111
Tmin = 0.853, Tmax = 0.921k = 2222
33713 measured reflectionsl = 1616
4283 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.027H-atom parameters constrained
wR(F2) = 0.069 w = 1/[σ2(Fo2) + (0.033P)2 + 1.3733P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max = 0.002
4283 reflectionsΔρmax = 0.35 e Å3
271 parametersΔρmin = 1.03 e Å3
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ag10.69242 (2)0.51125 (2)0.34059 (2)0.03833 (7)
N10.8462 (2)0.55750 (9)0.49490 (13)0.0292 (3)
N20.7333 (2)0.54826 (11)1.17663 (14)0.0396 (4)
O10.4231 (2)0.59315 (10)0.30877 (13)0.0457 (4)
O20.30027 (18)0.66664 (9)0.41052 (11)0.0369 (3)
H20.34150.63670.45840.055*
O30.06608 (17)0.90519 (8)0.08239 (10)0.0298 (3)
O40.03971 (19)0.87945 (9)0.25531 (11)0.0368 (3)
O50.4297 (2)0.67765 (10)0.06143 (12)0.0429 (4)
H50.45120.67380.12250.064*
O60.2343 (2)0.75224 (11)0.14626 (12)0.0507 (4)
C10.9646 (2)0.60664 (12)0.49016 (16)0.0315 (4)
H10.98770.61870.42240.038*
C21.0544 (2)0.64051 (13)0.58011 (17)0.0347 (4)
H2A1.13630.67490.57320.042*
C31.0224 (2)0.62323 (13)0.68003 (17)0.0355 (4)
H31.08320.64520.74230.043*
C40.8991 (2)0.57287 (12)0.68796 (15)0.0301 (4)
C50.8154 (2)0.54115 (11)0.59242 (15)0.0283 (4)
H5A0.73300.50650.59680.034*
C60.8480 (3)0.55460 (12)0.78932 (16)0.0343 (4)
H60.78390.51140.79040.041*
C70.8850 (3)0.59412 (13)0.87951 (17)0.0374 (5)
H70.95240.63630.87900.045*
C80.8297 (3)0.57777 (12)0.98015 (16)0.0347 (4)
C90.8579 (4)0.62780 (17)1.0650 (2)0.0633 (9)
H90.91230.67341.05830.076*
C100.8072 (4)0.61179 (18)1.1597 (2)0.0635 (9)
H100.82600.64791.21520.076*
C110.7022 (5)0.50112 (15)1.0938 (2)0.0619 (9)
H110.64560.45651.10210.074*
C120.7474 (5)0.51355 (15)0.9969 (2)0.0619 (9)
H120.72180.47770.94140.074*
C130.2722 (2)0.69797 (10)0.22736 (14)0.0248 (4)
C140.1633 (2)0.75485 (10)0.23823 (14)0.0244 (3)
H140.13150.76210.30470.029*
C150.1009 (2)0.80133 (10)0.15102 (14)0.0225 (3)
C160.1489 (2)0.78953 (10)0.05301 (14)0.0238 (3)
H160.10720.82030.00630.029*
C170.2580 (2)0.73257 (10)0.04198 (14)0.0248 (4)
C180.3207 (2)0.68716 (11)0.12920 (15)0.0269 (4)
H180.39560.64920.12220.032*
C190.3409 (2)0.64724 (11)0.31878 (15)0.0279 (4)
C200.0105 (2)0.86569 (10)0.16465 (14)0.0234 (3)
C210.3045 (2)0.72263 (11)0.06527 (15)0.0300 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ag10.04604 (11)0.04309 (11)0.02635 (10)0.00776 (7)0.00806 (7)0.00118 (6)
N10.0340 (8)0.0304 (8)0.0243 (8)0.0050 (7)0.0085 (6)0.0001 (6)
N20.0510 (11)0.0422 (10)0.0279 (9)0.0100 (8)0.0131 (8)0.0007 (7)
O10.0572 (10)0.0451 (9)0.0372 (8)0.0212 (8)0.0151 (7)0.0099 (7)
O20.0447 (8)0.0464 (9)0.0209 (7)0.0120 (7)0.0090 (6)0.0085 (6)
O30.0381 (7)0.0292 (7)0.0218 (6)0.0045 (6)0.0048 (5)0.0001 (5)
O40.0484 (9)0.0415 (8)0.0253 (7)0.0106 (7)0.0188 (6)0.0026 (6)
O50.0521 (9)0.0550 (10)0.0264 (7)0.0113 (8)0.0196 (7)0.0033 (7)
O60.0723 (11)0.0596 (11)0.0218 (7)0.0168 (9)0.0134 (7)0.0032 (7)
C10.0327 (10)0.0354 (10)0.0289 (10)0.0048 (8)0.0124 (8)0.0028 (8)
C20.0273 (9)0.0409 (11)0.0378 (11)0.0004 (8)0.0109 (8)0.0001 (9)
C30.0298 (10)0.0473 (12)0.0283 (10)0.0007 (8)0.0032 (8)0.0039 (8)
C40.0325 (10)0.0338 (10)0.0246 (9)0.0063 (8)0.0071 (7)0.0021 (7)
C50.0312 (9)0.0277 (9)0.0270 (9)0.0031 (7)0.0082 (7)0.0010 (7)
C60.0386 (11)0.0387 (11)0.0263 (10)0.0000 (8)0.0077 (8)0.0024 (8)
C70.0415 (11)0.0436 (12)0.0279 (10)0.0067 (9)0.0087 (8)0.0014 (9)
C80.0404 (11)0.0390 (11)0.0254 (10)0.0050 (9)0.0080 (8)0.0004 (8)
C90.101 (2)0.0590 (16)0.0361 (13)0.0464 (16)0.0282 (14)0.0135 (11)
C100.104 (2)0.0579 (17)0.0341 (13)0.0398 (16)0.0269 (14)0.0175 (11)
C110.104 (2)0.0483 (15)0.0395 (14)0.0359 (15)0.0303 (15)0.0083 (11)
C120.113 (3)0.0451 (14)0.0342 (13)0.0337 (15)0.0302 (15)0.0141 (10)
C130.0295 (9)0.0262 (9)0.0195 (8)0.0019 (7)0.0064 (7)0.0007 (7)
C140.0292 (9)0.0275 (9)0.0180 (8)0.0031 (7)0.0078 (7)0.0012 (6)
C150.0248 (8)0.0231 (8)0.0204 (8)0.0031 (7)0.0063 (6)0.0018 (6)
C160.0287 (9)0.0258 (9)0.0175 (8)0.0047 (7)0.0058 (6)0.0004 (6)
C170.0304 (9)0.0269 (9)0.0186 (8)0.0048 (7)0.0082 (7)0.0029 (6)
C180.0305 (9)0.0275 (9)0.0247 (9)0.0006 (7)0.0100 (7)0.0016 (7)
C190.0277 (9)0.0311 (10)0.0252 (9)0.0013 (7)0.0057 (7)0.0031 (7)
C200.0244 (8)0.0239 (9)0.0228 (8)0.0049 (7)0.0068 (7)0.0025 (6)
C210.0394 (10)0.0303 (10)0.0225 (9)0.0058 (8)0.0113 (8)0.0043 (7)
Geometric parameters (Å, º) top
Ag1—N2i2.2649 (18)C5—H5A0.9400
Ag1—N12.2848 (18)C6—C71.324 (3)
Ag1—O3ii2.4522 (14)C6—H60.9400
Ag1—O12.6729 (16)C7—C81.468 (3)
N1—C11.339 (3)C7—H70.9400
N1—C51.341 (2)C8—C121.370 (3)
N2—C101.323 (3)C8—C91.376 (3)
N2—C111.325 (3)C9—C101.378 (3)
N2—Ag1iii2.2650 (18)C9—H90.9400
O1—C191.205 (3)C10—H100.9400
O2—C191.318 (2)C11—C121.372 (4)
O2—H20.8300C11—H110.9400
O3—C201.268 (2)C12—H120.9400
O3—Ag1iv2.4522 (14)C13—C141.390 (3)
O4—C201.243 (2)C13—C181.394 (2)
O5—C211.321 (3)C13—C191.492 (3)
O5—H50.8300C14—C151.397 (2)
O6—C211.204 (3)C14—H140.9400
C1—C21.381 (3)C15—C161.393 (2)
C1—H10.9400C15—C201.510 (2)
C2—C31.378 (3)C16—C171.393 (3)
C2—H2A0.9400C16—H160.9400
C3—C41.393 (3)C17—C181.387 (3)
C3—H30.9400C17—C211.495 (2)
C4—C51.399 (3)C18—H180.9400
C4—C61.466 (3)
N2i—Ag1—N1121.18 (7)C8—C9—C10120.7 (2)
N2i—Ag1—O3ii137.73 (6)C8—C9—H9119.7
N1—Ag1—O3ii98.97 (5)C10—C9—H9119.7
N2i—Ag1—O188.95 (7)N2—C10—C9123.5 (2)
N1—Ag1—O1105.63 (6)N2—C10—H10118.3
O3ii—Ag1—O192.67 (5)C9—C10—H10118.3
C1—N1—C5117.42 (17)N2—C11—C12124.0 (2)
C1—N1—Ag1120.41 (13)N2—C11—H11118.0
C5—N1—Ag1122.01 (13)C12—C11—H11118.0
C10—N2—C11115.7 (2)C8—C12—C11120.6 (2)
C10—N2—Ag1iii123.61 (15)C8—C12—H12119.7
C11—N2—Ag1iii120.05 (16)C11—C12—H12119.7
C19—O1—Ag1155.62 (16)C14—C13—C18120.14 (17)
C19—O2—H2109.5C14—C13—C19121.81 (16)
C20—O3—Ag1iv102.54 (11)C18—C13—C19118.05 (17)
C21—O5—H5109.5C13—C14—C15120.43 (16)
N1—C1—C2123.13 (18)C13—C14—H14119.8
N1—C1—H1118.4C15—C14—H14119.8
C2—C1—H1118.4C16—C15—C14118.97 (16)
C3—C2—C1119.1 (2)C16—C15—C20120.68 (16)
C3—C2—H2A120.5C14—C15—C20120.29 (15)
C1—C2—H2A120.5C17—C16—C15120.67 (16)
C2—C3—C4119.36 (19)C17—C16—H16119.7
C2—C3—H3120.3C15—C16—H16119.7
C4—C3—H3120.3C18—C17—C16120.04 (16)
C3—C4—C5117.38 (18)C18—C17—C21121.81 (17)
C3—C4—C6123.74 (19)C16—C17—C21118.15 (17)
C5—C4—C6118.81 (18)C17—C18—C13119.75 (17)
N1—C5—C4123.60 (19)C17—C18—H18120.1
N1—C5—H5A118.2C13—C18—H18120.1
C4—C5—H5A118.2O1—C19—O2123.58 (18)
C7—C6—C4125.2 (2)O1—C19—C13122.98 (18)
C7—C6—H6117.4O2—C19—C13113.43 (16)
C4—C6—H6117.4O4—C20—O3122.81 (17)
C6—C7—C8125.6 (2)O4—C20—C15119.47 (16)
C6—C7—H7117.2O3—C20—C15117.67 (15)
C8—C7—H7117.2O6—C21—O5123.95 (18)
C12—C8—C9115.4 (2)O6—C21—C17123.25 (19)
C12—C8—C7123.6 (2)O5—C21—C17112.79 (17)
C9—C8—C7120.9 (2)
Symmetry codes: (i) x, y, z1; (ii) x+1/2, y1/2, z+1/2; (iii) x, y, z+1; (iv) x+1/2, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2···O3v0.831.782.587 (2)165
O5—H5···O4vi0.831.822.588 (2)152
Symmetry codes: (v) x+1/2, y+3/2, z+1/2; (vi) x+1/2, y+3/2, z1/2.
Poly[[(µ3-5-carboxybenzene-1,3-dicarboxylato-κ4O1,O1':O3:O3)[µ-trans-1-(pyridin-3-yl)-2-(pyridin-4-yl)ethene-κ4N:N']cadmium(II)] monohydrate] (II) top
Crystal data top
[Cd(C9H4O6)(C12H10N2)]·H2OZ = 2
Mr = 520.77F(000) = 520
Triclinic, P1Dx = 1.773 Mg m3
a = 9.4176 (19) ÅMo Kα radiation, λ = 0.71073 Å
b = 9.861 (2) ÅCell parameters from 17273 reflections
c = 12.269 (3) Åθ = 3.1–27.5°
α = 91.11 (3)°µ = 1.17 mm1
β = 103.34 (3)°T = 223 K
γ = 117.23 (3)°Block, colorless
V = 975.5 (5) Å30.15 × 0.11 × 0.09 mm
Data collection top
Bruker SMART CCD area detector
diffractometer
4191 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.017
phi and ω scansθmax = 27.5°, θmin = 3.2°
Absorption correction: multi-scan
(SADABS; Bruker, 2008)
h = 1212
Tmin = 0.822, Tmax = 0.911k = 1211
17273 measured reflectionsl = 1515
4354 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.020H-atom parameters constrained
wR(F2) = 0.051 w = 1/[σ2(Fo2) + (0.0198P)2 + 0.6956P]
where P = (Fo2 + 2Fc2)/3
S = 1.14(Δ/σ)max = 0.003
4354 reflectionsΔρmax = 0.44 e Å3
280 parametersΔρmin = 0.42 e Å3
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.18503 (2)0.47128 (2)1.02501 (2)0.02171 (5)
N10.2649 (2)0.33539 (19)1.15914 (12)0.0291 (3)
N20.20648 (18)0.37413 (18)1.86369 (12)0.0258 (3)
O10.04075 (15)0.59234 (13)0.90026 (10)0.0252 (2)
O20.08832 (19)0.80423 (17)1.00181 (12)0.0398 (3)
O30.57300 (18)1.29657 (15)0.97134 (11)0.0350 (3)
O40.67078 (18)1.31340 (16)0.82358 (13)0.0410 (4)
O50.3064 (3)0.8971 (2)0.48613 (15)0.0810 (8)
O60.1442 (3)0.6688 (2)0.52117 (14)0.0695 (7)
H6O0.13020.64450.45290.104*
O70.1085 (2)0.6190 (2)0.30481 (12)0.0465 (4)
H1W0.17160.70510.28750.070*
H2W0.04260.55300.24690.070*
C10.2776 (3)0.2103 (3)1.13196 (16)0.0359 (4)
H10.27780.18701.05730.043*
C20.2906 (3)0.1144 (3)1.20923 (18)0.0420 (5)
H20.30020.02771.18730.050*
C30.2894 (3)0.1462 (3)1.31917 (17)0.0375 (4)
H30.29880.08211.37300.045*
C40.2740 (2)0.2751 (2)1.34881 (15)0.0299 (4)
C50.2650 (2)0.3668 (2)1.26571 (15)0.0296 (4)
H50.25870.45611.28550.035*
C60.2652 (3)0.3198 (3)1.46119 (16)0.0359 (4)
H60.28460.42121.47770.043*
C70.2327 (3)0.2311 (2)1.54117 (15)0.0341 (4)
H70.21360.12941.52620.041*
C80.2246 (2)0.2819 (2)1.65229 (14)0.0284 (4)
C90.1363 (3)0.1754 (2)1.71588 (15)0.0323 (4)
H90.08210.06951.68860.039*
C100.1282 (2)0.2255 (2)1.81934 (15)0.0309 (4)
H100.06520.15201.86000.037*
C110.2939 (2)0.4774 (2)1.80351 (16)0.0318 (4)
H110.35070.58231.83410.038*
C120.3037 (2)0.4359 (2)1.69875 (16)0.0331 (4)
H120.36420.51221.65870.040*
C130.21581 (19)0.83603 (18)0.85215 (13)0.0203 (3)
C140.1885 (2)0.77840 (18)0.74084 (14)0.0243 (3)
H140.10640.67660.71120.029*
C150.2823 (2)0.87100 (19)0.67294 (14)0.0246 (3)
C160.4076 (2)1.02010 (19)0.71711 (14)0.0237 (3)
H160.47291.08130.67180.028*
C170.43577 (19)1.07831 (18)0.82857 (13)0.0203 (3)
C180.33803 (19)0.98685 (18)0.89495 (13)0.0194 (3)
H180.35481.02740.96950.023*
C190.1105 (2)0.74091 (19)0.92507 (14)0.0231 (3)
C200.5679 (2)1.23992 (19)0.87741 (15)0.0248 (3)
C210.2479 (3)0.8146 (2)0.55083 (15)0.0350 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02418 (7)0.01777 (7)0.01543 (7)0.00166 (5)0.00963 (4)0.00098 (4)
N10.0351 (8)0.0350 (8)0.0183 (7)0.0159 (7)0.0109 (6)0.0042 (6)
N20.0289 (7)0.0293 (7)0.0163 (6)0.0101 (6)0.0095 (5)0.0005 (5)
O10.0250 (6)0.0175 (5)0.0223 (6)0.0003 (5)0.0082 (5)0.0055 (4)
O20.0475 (8)0.0331 (7)0.0315 (7)0.0065 (6)0.0254 (6)0.0007 (6)
O30.0376 (7)0.0223 (6)0.0266 (7)0.0010 (5)0.0091 (6)0.0040 (5)
O40.0361 (7)0.0255 (7)0.0415 (8)0.0064 (6)0.0207 (6)0.0003 (6)
O50.1267 (19)0.0486 (10)0.0280 (8)0.0028 (11)0.0343 (11)0.0052 (8)
O60.1053 (16)0.0358 (9)0.0266 (8)0.0027 (9)0.0244 (9)0.0084 (7)
O70.0457 (9)0.0507 (9)0.0271 (7)0.0098 (7)0.0111 (6)0.0096 (6)
C10.0489 (11)0.0477 (11)0.0202 (8)0.0290 (10)0.0127 (8)0.0018 (8)
C20.0654 (14)0.0487 (12)0.0300 (10)0.0406 (12)0.0162 (10)0.0041 (9)
C30.0558 (13)0.0439 (11)0.0267 (9)0.0323 (10)0.0169 (9)0.0106 (8)
C40.0372 (9)0.0374 (10)0.0186 (8)0.0187 (8)0.0118 (7)0.0047 (7)
C50.0397 (10)0.0323 (9)0.0200 (8)0.0184 (8)0.0112 (7)0.0032 (7)
C60.0540 (12)0.0418 (11)0.0211 (8)0.0279 (10)0.0154 (8)0.0048 (8)
C70.0483 (11)0.0399 (10)0.0205 (8)0.0243 (9)0.0131 (8)0.0032 (7)
C80.0346 (9)0.0379 (10)0.0177 (8)0.0200 (8)0.0097 (7)0.0042 (7)
C90.0457 (11)0.0289 (9)0.0223 (8)0.0164 (8)0.0126 (8)0.0010 (7)
C100.0400 (10)0.0282 (9)0.0226 (8)0.0119 (8)0.0144 (7)0.0042 (7)
C110.0339 (9)0.0304 (9)0.0244 (9)0.0067 (8)0.0148 (7)0.0007 (7)
C120.0376 (10)0.0353 (10)0.0235 (8)0.0107 (8)0.0170 (7)0.0056 (7)
C130.0210 (7)0.0175 (7)0.0191 (7)0.0049 (6)0.0082 (6)0.0042 (6)
C140.0262 (8)0.0162 (7)0.0200 (8)0.0013 (6)0.0065 (6)0.0007 (6)
C150.0299 (8)0.0213 (8)0.0167 (7)0.0063 (7)0.0086 (6)0.0016 (6)
C160.0252 (8)0.0199 (7)0.0201 (7)0.0041 (6)0.0097 (6)0.0058 (6)
C170.0187 (7)0.0159 (7)0.0209 (7)0.0039 (6)0.0050 (6)0.0024 (6)
C180.0216 (7)0.0179 (7)0.0155 (7)0.0065 (6)0.0055 (6)0.0011 (5)
C190.0215 (7)0.0227 (8)0.0175 (7)0.0031 (6)0.0077 (6)0.0044 (6)
C200.0222 (8)0.0184 (7)0.0248 (8)0.0037 (6)0.0035 (6)0.0024 (6)
C210.0454 (11)0.0311 (9)0.0190 (8)0.0095 (8)0.0106 (8)0.0004 (7)
Geometric parameters (Å, º) top
Cd1—N2i2.2724 (15)C3—C41.395 (3)
Cd1—O1ii2.3361 (14)C3—H30.9400
Cd1—N12.3464 (17)C4—C51.389 (3)
Cd1—O3iii2.3686 (17)C4—C61.471 (2)
Cd1—O4iii2.4182 (19)C5—H50.9400
Cd1—O12.4919 (14)C6—C71.322 (3)
Cd1—O2ii2.7001 (19)C6—H60.9400
Cd1—C20iii2.734 (2)C7—C81.474 (2)
Cd1—C19ii2.8297 (19)C7—H70.9400
Cd1—Cd1ii3.6982 (8)C8—C121.386 (3)
N1—C11.336 (3)C8—C91.391 (3)
N1—C51.337 (2)C9—C101.384 (2)
N2—C101.335 (2)C9—H90.9400
N2—C111.342 (2)C10—H100.9400
N2—Cd1iv2.2724 (15)C11—C121.377 (3)
O1—C191.296 (2)C11—H110.9400
O1—Cd1ii2.3360 (14)C12—H120.9400
O2—C191.228 (2)C13—C141.389 (2)
O2—Cd1ii2.7002 (19)C13—C181.392 (2)
O3—C201.252 (2)C13—C191.501 (2)
O3—Cd1iii2.3686 (17)C14—C151.393 (2)
O4—C201.253 (2)C14—H140.9400
O4—Cd1iii2.4182 (19)C15—C161.391 (2)
O5—C211.189 (3)C15—C211.496 (2)
O6—C211.297 (3)C16—C171.390 (2)
O6—H6O0.8300C16—H160.9400
O7—H1W0.8499C17—C181.392 (2)
O7—H2W0.8500C17—C201.500 (2)
C1—C21.377 (3)C18—H180.9400
C1—H10.9400C19—Cd1ii2.8298 (19)
C2—C31.383 (3)C20—Cd1iii2.734 (2)
C2—H20.9400
N2i—Cd1—O1ii131.80 (6)C3—C2—H2120.2
N2i—Cd1—N1102.15 (6)C2—C3—C4118.79 (19)
O1ii—Cd1—N186.29 (5)C2—C3—H3120.6
N2i—Cd1—O3iii89.01 (6)C4—C3—H3120.6
O1ii—Cd1—O3iii134.22 (5)C5—C4—C3117.41 (17)
N1—Cd1—O3iii106.90 (6)C5—C4—C6117.93 (17)
N2i—Cd1—O4iii142.99 (5)C3—C4—C6124.66 (18)
O1ii—Cd1—O4iii84.43 (6)N1—C5—C4123.77 (17)
N1—Cd1—O4iii85.17 (6)N1—C5—H5118.1
O3iii—Cd1—O4iii54.49 (5)C4—C5—H5118.1
N2i—Cd1—O186.22 (5)C7—C6—C4126.36 (19)
O1ii—Cd1—O180.06 (5)C7—C6—H6116.8
N1—Cd1—O1166.28 (5)C4—C6—H6116.8
O3iii—Cd1—O183.85 (5)C6—C7—C8124.02 (19)
O4iii—Cd1—O194.70 (6)C6—C7—H7118.0
N2i—Cd1—O2ii84.52 (6)C8—C7—H7118.0
O1ii—Cd1—O2ii51.55 (5)C12—C8—C9116.81 (16)
N1—Cd1—O2ii75.07 (6)C12—C8—C7122.36 (18)
O3iii—Cd1—O2ii173.51 (4)C9—C8—C7120.84 (18)
O4iii—Cd1—O2ii131.99 (5)C10—C9—C8119.99 (18)
O1—Cd1—O2ii95.20 (6)C10—C9—H9120.0
N2i—Cd1—C20iii116.10 (6)C8—C9—H9120.0
O1ii—Cd1—C20iii109.56 (6)N2—C10—C9122.58 (17)
N1—Cd1—C20iii97.17 (6)N2—C10—H10118.7
O3iii—Cd1—C20iii27.21 (5)C9—C10—H10118.7
O4iii—Cd1—C20iii27.28 (5)N2—C11—C12122.70 (18)
O1—Cd1—C20iii88.66 (6)N2—C11—H11118.7
O2ii—Cd1—C20iii159.27 (5)C12—C11—H11118.7
N2i—Cd1—C19ii109.68 (6)C11—C12—C8120.15 (18)
O1ii—Cd1—C19ii26.96 (5)C11—C12—H12119.9
N1—Cd1—C19ii74.58 (6)C8—C12—H12119.9
O3iii—Cd1—C19ii160.72 (5)C14—C13—C18119.28 (15)
O4iii—Cd1—C19ii107.25 (6)C14—C13—C19121.08 (15)
O1—Cd1—C19ii92.45 (5)C18—C13—C19119.58 (14)
O2ii—Cd1—C19ii25.52 (5)C13—C14—C15120.20 (15)
C20iii—Cd1—C19ii134.18 (6)C13—C14—H14119.9
N2i—Cd1—Cd1ii112.12 (5)C15—C14—H14119.9
O1ii—Cd1—Cd1ii41.58 (3)C16—C15—C14120.28 (15)
N1—Cd1—Cd1ii127.86 (4)C16—C15—C21118.64 (16)
O3iii—Cd1—Cd1ii111.62 (4)C14—C15—C21121.05 (16)
O4iii—Cd1—Cd1ii89.65 (5)C17—C16—C15119.75 (15)
O1—Cd1—Cd1ii38.48 (3)C17—C16—H16120.1
O2ii—Cd1—Cd1ii70.63 (4)C15—C16—H16120.1
C20iii—Cd1—Cd1ii101.29 (5)C16—C17—C18119.67 (15)
C19ii—Cd1—Cd1ii57.70 (4)C16—C17—C20120.73 (15)
C1—N1—C5117.93 (16)C18—C17—C20119.59 (15)
C1—N1—Cd1123.61 (12)C13—C18—C17120.76 (15)
C5—N1—Cd1117.09 (13)C13—C18—H18119.6
C10—N2—C11117.74 (15)C17—C18—H18119.6
C10—N2—Cd1iv125.62 (12)O2—C19—O1122.62 (15)
C11—N2—Cd1iv116.36 (12)O2—C19—C13120.02 (16)
C19—O1—Cd1ii98.26 (11)O1—C19—C13117.30 (15)
C19—O1—Cd1113.85 (11)O2—C19—Cd1ii71.33 (10)
Cd1ii—O1—Cd199.94 (5)O1—C19—Cd1ii54.78 (8)
C19—O2—Cd1ii83.15 (11)C13—C19—Cd1ii156.25 (11)
C20—O3—Cd1iii92.88 (11)O3—C20—O4122.05 (16)
C20—O4—Cd1iii90.54 (11)O3—C20—C17118.89 (16)
C21—O6—H6O109.5O4—C20—C17119.05 (16)
H1W—O7—H2W112.5O3—C20—Cd1iii59.91 (9)
N1—C1—C2122.40 (17)O4—C20—Cd1iii62.18 (10)
N1—C1—H1118.8C17—C20—Cd1iii177.17 (12)
C2—C1—H1118.8O5—C21—O6123.10 (19)
C1—C2—C3119.67 (19)O5—C21—C15122.86 (19)
C1—C2—H2120.2O6—C21—C15114.00 (17)
Symmetry codes: (i) x, y, z1; (ii) x, y+1, z+2; (iii) x+1, y+2, z+2; (iv) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H6O···O70.831.782.605 (2)172
O7—H1W···O4v0.852.292.744 (2)113
O7—H2W···O1vi0.852.042.852 (2)161
Symmetry codes: (v) x+1, y+2, z+1; (vi) x, y+1, z+1.
 

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