Effect of pH on the construction of Cd^II coordination polymers involving the 1,1′-[1,4-phenyl­ene­bis(methyl­ene)]bis­(3,5-di­carboxyl­atopyridinium) ligand

Changing the pH value of a reaction system can result in polymers with very different compositions and architectures. Two new coordination polymers based on 1,1′-[1,4-phenyl­enebis(methyl­ene)]bis­(3,5-di­carboxyl­atopyridinium) (L²⁻), namely catena-poly[[[tetra­aqua­cadmium(II)]-μ₂-1,1′-[1,4-phenyl­enebis(methyl­ene)]bis­(3,5-di­carboxyl­atopyridinium)] 1.66-hydrate], {[Cd(C₂₂H₁₄N₂O₈)(H₂O)₄]·1.66H₂O}_n, (I), and poly[{μ₆-1,1′-[1,4-phenyl­enebis(methyl­ene)]bis­(3,5-di­car­box­yl­atopyridinium)}cadmium(II)], [Cd(C₂₂H₁₄N₂O₈)]_n, (II), have been prepared in the presence of NaOH or HNO₃ and structurally characterized by single-crystal X-ray diffraction. In polymer (I), each Cd^II ion is coordinated by two halves of independent L²⁻ ligands, forming a one-dimensional chain structure. In the crystal, these chains are further connected through O—H...O hydrogen bonds, leading to a three-dimensional hydrogen-bonded network. In polymer (II), each hexa­dentate L²⁻ ligand coordinates to six Cd^II ions, resulting in a three-dimensional network structure, in which all of the Cd^II ions and L²⁻ ligands are equivalent, respectively. The IR spectra, thermogravimetric analyses and fluorescence properties of both reported compounds were investigated.

Computing details

For both structures, data collection: APEX3 (Bruker 2016); cell refinement: SAINT (Bruker 2016); data reduction: SAINT (Bruker 2016); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: publCIF (Westrip, 2010).

catena-Poly[[[tetraaquacadmium(II)]-µ₂-1,1'-[1,4-phenylenebis(methylene)]bis(3,5-dicarboxylatopyridinium)] 1.66-hydrate] (I)

Crystal data

[Cd(C22H14N2O8)(H2O)4]·1.66H2O	Z = 2
Mr = 648.73	F(000) = 657
Triclinic, P1	Dx = 1.748 Mg m^−3
a = 10.4471 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.9855 (5) Å	Cell parameters from 9203 reflections
c = 11.6347 (5) Å	θ = 2.6–27.4°
α = 83.241 (1)°	µ = 0.96 mm^−1
β = 70.219 (1)°	T = 293 K
γ = 79.242 (1)°	Block, colourless
V = 1232.25 (9) Å^3	0.13 × 0.12 × 0.11 mm

Data collection

Bruker D8 VENTURE PHOTON diffractometer	5131 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.031
φ and ω scans	θmax = 27.6°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −13→13
	k = −14→14
30622 measured reflections	l = −15→15
5697 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.028	Hydrogen site location: mixed
wR(F^2) = 0.068	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0312P)^2 + 1.0666P] where P = (Fo^2 + 2Fc^2)/3
5697 reflections	(Δ/σ)max = 0.001
353 parameters	Δρmax = 1.15 e Å^−3
0 restraints	Δρmin = −0.64 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cd1	0.43615 (2)	0.12847 (2)	0.76738 (2)	0.02377 (6)
O1	1.27090 (17)	0.18929 (18)	0.38093 (16)	0.0389 (4)
O2	1.1372 (2)	0.1274 (2)	0.56395 (17)	0.0497 (5)
O3	0.55664 (19)	0.2742 (2)	0.46943 (19)	0.0576 (6)
O4	0.62752 (18)	0.2006 (2)	0.62825 (15)	0.0445 (5)
O5	0.5944 (2)	0.02886 (18)	0.8546 (2)	0.0547 (6)
H5A	0.628445	0.082247	0.877753	0.082*
H5B	0.616685	−0.043183	0.884453	0.082*
O6	0.4721 (2)	−0.05295 (19)	0.6765 (2)	0.0595 (6)
H6A	0.420268	−0.102370	0.722889	0.089*
H6B	0.555358	−0.087320	0.663150	0.089*
O7	0.23004 (18)	0.06559 (16)	0.88884 (16)	0.0359 (4)
H7A	0.245951	−0.006754	0.921091	0.054*
H7B	0.183391	0.057106	0.843761	0.054*
O8	0.31814 (17)	0.22663 (17)	0.64012 (15)	0.0358 (4)
H8A	0.276316	0.175651	0.622822	0.054*
H8B	0.375056	0.246921	0.571842	0.054*
O9	0.40820 (18)	0.30147 (16)	0.86689 (15)	0.0343 (4)
O10	0.3360 (2)	0.19959 (15)	1.04956 (16)	0.0392 (4)
O11	0.3559 (2)	0.76280 (18)	0.86338 (17)	0.0480 (5)
O12	0.2606 (2)	0.85238 (16)	1.04181 (19)	0.0439 (4)
O13	1.0166 (2)	0.0547 (3)	0.8032 (2)	0.0662 (7)
H13A	1.054049	0.077932	0.728864	0.099*
H13B	0.931169	0.050342	0.833564	0.099*
O14	0.6264 (4)	0.4961 (4)	0.3353 (5)	0.093 (2)	0.660 (8)
H14A	0.577858	0.443713	0.380646	0.140*	0.660 (8)
H14B	0.595648	0.542953	0.283856	0.140*	0.660 (8)
N1	0.95713 (19)	0.22884 (17)	0.23719 (16)	0.0246 (4)
N2	0.31381 (18)	0.50869 (17)	1.22416 (16)	0.0232 (4)
C1	1.1598 (2)	0.1650 (2)	0.4549 (2)	0.0304 (5)
C2	1.0382 (2)	0.1869 (2)	0.40691 (19)	0.0250 (4)
C3	0.9029 (2)	0.1906 (2)	0.4837 (2)	0.0268 (5)
H3	0.884507	0.174048	0.567519	0.032*
C4	0.7953 (2)	0.2188 (2)	0.43601 (19)	0.0256 (4)
C5	0.6459 (2)	0.2310 (2)	0.5176 (2)	0.0300 (5)
C6	0.8253 (2)	0.2371 (2)	0.3111 (2)	0.0260 (4)
H6	0.754193	0.255345	0.277649	0.031*
C7	1.0626 (2)	0.2059 (2)	0.2827 (2)	0.0256 (4)
H7	1.152560	0.202946	0.229730	0.031*
C8	0.9880 (2)	0.2451 (2)	0.10227 (19)	0.0279 (5)
H8C	0.917679	0.215216	0.081023	0.033*
H8D	1.075589	0.194593	0.063026	0.033*
C9	0.9944 (2)	0.3784 (2)	0.05280 (19)	0.0249 (4)
C10	1.0607 (2)	0.4000 (2)	−0.0717 (2)	0.0305 (5)
H10	1.101841	0.333192	−0.120839	0.037*
C11	1.0662 (2)	0.5199 (2)	−0.1233 (2)	0.0303 (5)
H11	1.111271	0.532361	−0.206702	0.036*
C12	0.3639 (2)	0.2930 (2)	0.9822 (2)	0.0252 (4)
C13	0.3123 (2)	0.7611 (2)	0.9763 (2)	0.0315 (5)
C14	0.3427 (2)	0.4123 (2)	1.04396 (19)	0.0222 (4)
C15	0.3381 (2)	0.5279 (2)	0.98197 (19)	0.0236 (4)
H15	0.347982	0.534291	0.899083	0.028*
C16	0.3186 (2)	0.6342 (2)	1.0437 (2)	0.0243 (4)
C17	0.3080 (2)	0.6220 (2)	1.1658 (2)	0.0254 (4)
H17	0.296833	0.692221	1.207926	0.031*
C18	0.3298 (2)	0.4050 (2)	1.16674 (19)	0.0236 (4)
H18	0.332073	0.328151	1.209692	0.028*
C19	0.2900 (2)	0.4977 (2)	1.3581 (2)	0.0296 (5)
H19A	0.321907	0.565901	1.380657	0.036*
H19B	0.342434	0.420779	1.378906	0.036*
C20	0.1383 (2)	0.4994 (2)	1.42918 (19)	0.0255 (4)
C21	0.1027 (2)	0.4558 (2)	1.5507 (2)	0.0332 (5)
H21	0.171260	0.425690	1.585693	0.040*
C22	−0.0339 (3)	0.4567 (2)	1.6203 (2)	0.0350 (5)
H22	−0.056095	0.427303	1.701838	0.042*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.02405 (9)	0.02430 (9)	0.02279 (9)	−0.00375 (6)	−0.00710 (6)	−0.00233 (6)
O1	0.0244 (9)	0.0528 (11)	0.0364 (9)	−0.0052 (8)	−0.0098 (7)	0.0075 (8)
O2	0.0416 (11)	0.0811 (15)	0.0312 (10)	−0.0197 (10)	−0.0193 (9)	0.0173 (10)
O3	0.0257 (10)	0.0959 (18)	0.0432 (11)	−0.0111 (10)	−0.0084 (9)	0.0204 (11)
O4	0.0292 (9)	0.0806 (14)	0.0211 (8)	−0.0185 (9)	−0.0007 (7)	0.0001 (8)
O5	0.0739 (15)	0.0325 (10)	0.0748 (15)	−0.0031 (10)	−0.0523 (13)	0.0072 (9)
O6	0.0494 (12)	0.0436 (12)	0.0901 (17)	0.0065 (9)	−0.0274 (12)	−0.0302 (11)
O7	0.0356 (9)	0.0340 (9)	0.0382 (9)	−0.0114 (7)	−0.0118 (8)	0.0068 (7)
O8	0.0291 (9)	0.0480 (10)	0.0308 (9)	−0.0064 (8)	−0.0125 (7)	0.0050 (7)
O9	0.0411 (10)	0.0347 (9)	0.0248 (8)	−0.0104 (7)	−0.0024 (7)	−0.0102 (7)
O10	0.0530 (11)	0.0240 (8)	0.0367 (10)	−0.0068 (8)	−0.0087 (9)	−0.0025 (7)
O11	0.0709 (14)	0.0401 (10)	0.0370 (10)	−0.0189 (10)	−0.0220 (10)	0.0119 (8)
O12	0.0501 (11)	0.0265 (9)	0.0552 (12)	−0.0018 (8)	−0.0196 (10)	−0.0027 (8)
O13	0.0475 (13)	0.102 (2)	0.0450 (12)	−0.0175 (12)	−0.0130 (10)	0.0162 (12)
O14	0.077 (3)	0.055 (3)	0.120 (4)	−0.008 (2)	−0.006 (3)	0.024 (2)
N1	0.0256 (9)	0.0299 (9)	0.0174 (8)	−0.0067 (7)	−0.0052 (7)	0.0006 (7)
N2	0.0218 (9)	0.0273 (9)	0.0195 (8)	−0.0052 (7)	−0.0039 (7)	−0.0039 (7)
C1	0.0273 (12)	0.0352 (12)	0.0289 (12)	−0.0047 (10)	−0.0108 (10)	0.0022 (9)
C2	0.0253 (11)	0.0258 (11)	0.0232 (10)	−0.0044 (8)	−0.0078 (9)	0.0012 (8)
C3	0.0297 (12)	0.0311 (11)	0.0185 (10)	−0.0075 (9)	−0.0061 (9)	0.0019 (8)
C4	0.0236 (11)	0.0295 (11)	0.0217 (10)	−0.0085 (9)	−0.0027 (9)	−0.0008 (8)
C5	0.0257 (11)	0.0380 (13)	0.0250 (11)	−0.0120 (10)	−0.0026 (9)	−0.0023 (9)
C6	0.0229 (11)	0.0308 (11)	0.0231 (10)	−0.0064 (9)	−0.0053 (9)	0.0002 (8)
C7	0.0208 (10)	0.0303 (11)	0.0232 (10)	−0.0046 (9)	−0.0043 (8)	0.0005 (8)
C8	0.0294 (12)	0.0370 (12)	0.0165 (10)	−0.0084 (10)	−0.0050 (9)	−0.0013 (9)
C9	0.0194 (10)	0.0368 (12)	0.0176 (10)	−0.0045 (9)	−0.0056 (8)	0.0008 (8)
C10	0.0311 (12)	0.0382 (13)	0.0176 (10)	−0.0031 (10)	−0.0028 (9)	−0.0031 (9)
C11	0.0312 (12)	0.0403 (13)	0.0146 (9)	−0.0053 (10)	−0.0018 (9)	0.0000 (9)
C12	0.0205 (10)	0.0269 (11)	0.0277 (11)	−0.0018 (8)	−0.0063 (9)	−0.0080 (9)
C13	0.0301 (12)	0.0267 (12)	0.0439 (14)	−0.0083 (9)	−0.0193 (11)	0.0020 (10)
C14	0.0177 (10)	0.0258 (10)	0.0223 (10)	−0.0047 (8)	−0.0037 (8)	−0.0045 (8)
C15	0.0201 (10)	0.0289 (11)	0.0217 (10)	−0.0056 (8)	−0.0059 (8)	−0.0014 (8)
C16	0.0189 (10)	0.0261 (11)	0.0279 (11)	−0.0051 (8)	−0.0073 (9)	0.0000 (8)
C17	0.0224 (10)	0.0236 (10)	0.0302 (11)	−0.0051 (8)	−0.0063 (9)	−0.0057 (9)
C18	0.0217 (10)	0.0245 (10)	0.0230 (10)	−0.0046 (8)	−0.0048 (8)	−0.0011 (8)
C19	0.0295 (12)	0.0409 (13)	0.0198 (10)	−0.0053 (10)	−0.0089 (9)	−0.0048 (9)
C20	0.0289 (11)	0.0272 (11)	0.0197 (10)	−0.0006 (9)	−0.0070 (9)	−0.0063 (8)
C21	0.0288 (12)	0.0457 (14)	0.0241 (11)	0.0023 (10)	−0.0118 (10)	−0.0006 (10)
C22	0.0343 (13)	0.0492 (15)	0.0193 (10)	−0.0031 (11)	−0.0096 (10)	0.0038 (10)

Geometric parameters (Å, º)

Cd1—O9	2.2626 (16)	C2—C7	1.378 (3)
Cd1—O5	2.2716 (18)	C2—C3	1.389 (3)
Cd1—O6	2.2757 (19)	C3—C4	1.386 (3)
Cd1—O8	2.2888 (16)	C3—H3	0.9300
Cd1—O4	2.3119 (17)	C4—C6	1.377 (3)
Cd1—O7	2.3188 (17)	C4—C5	1.518 (3)
O1—C1	1.243 (3)	C6—H6	0.9300
O2—C1	1.244 (3)	C7—H7	0.9300
O3—C5	1.239 (3)	C8—C9	1.514 (3)
O4—C5	1.249 (3)	C8—H8C	0.9700
O5—H5A	0.8501	C8—H8D	0.9700
O5—H5B	0.8499	C9—C11^i	1.387 (3)
O6—H6A	0.8501	C9—C10	1.392 (3)
O6—H6B	0.8500	C10—C11	1.384 (3)
O7—H7A	0.8501	C10—H10	0.9300
O7—H7B	0.8501	C11—H11	0.9300
O8—H8A	0.8500	C12—C14	1.513 (3)
O8—H8B	0.8500	C13—C16	1.519 (3)
O9—C12	1.261 (3)	C14—C18	1.383 (3)
O10—C12	1.233 (3)	C14—C15	1.385 (3)
O11—C13	1.236 (3)	C15—C16	1.390 (3)
O12—C13	1.256 (3)	C15—H15	0.9300
O13—H13A	0.8500	C16—C17	1.380 (3)
O13—H13B	0.8503	C17—H17	0.9300
O14—H14A	0.8500	C18—H18	0.9300
O14—H14B	0.8499	C19—C20	1.517 (3)
N1—C6	1.347 (3)	C19—H19A	0.9700
N1—C7	1.348 (3)	C19—H19B	0.9700
N1—C8	1.488 (3)	C20—C21	1.385 (3)
N2—C18	1.343 (3)	C20—C22^ii	1.385 (3)
N2—C17	1.348 (3)	C21—C22	1.380 (3)
N2—C19	1.486 (3)	C21—H21	0.9300
C1—C2	1.521 (3)	C22—H22	0.9300
O9—Cd1—O5	91.29 (7)	N1—C7—C2	120.5 (2)
O9—Cd1—O6	175.92 (7)	N1—C7—H7	119.7
O5—Cd1—O6	84.75 (8)	C2—C7—H7	119.7
O9—Cd1—O8	93.56 (7)	N1—C8—C9	113.45 (18)
O5—Cd1—O8	167.15 (7)	N1—C8—H8C	108.9
O6—Cd1—O8	90.51 (8)	C9—C8—H8C	108.9
O9—Cd1—O4	85.57 (7)	N1—C8—H8D	108.9
O5—Cd1—O4	82.17 (8)	C9—C8—H8D	108.9
O6—Cd1—O4	94.86 (8)	H8C—C8—H8D	107.7
O8—Cd1—O4	86.35 (6)	C11^i—C9—C10	118.1 (2)
O9—Cd1—O7	95.86 (6)	C11^i—C9—C8	123.88 (19)
O5—Cd1—O7	104.93 (7)	C10—C9—C8	117.9 (2)
O6—Cd1—O7	84.23 (8)	C11—C10—C9	120.8 (2)
O8—Cd1—O7	86.41 (6)	C11—C10—H10	119.6
O4—Cd1—O7	172.70 (6)	C9—C10—H10	119.6
C5—O4—Cd1	126.66 (16)	C10—C11—C9^i	121.1 (2)
Cd1—O5—H5A	109.2	C10—C11—H11	119.5
Cd1—O5—H5B	138.5	C9^i—C11—H11	119.5
H5A—O5—H5B	110.5	O10—C12—O9	127.7 (2)
Cd1—O6—H6A	110.4	O10—C12—C14	116.83 (19)
Cd1—O6—H6B	109.5	O9—C12—C14	115.51 (19)
H6A—O6—H6B	108.3	O11—C13—O12	127.4 (2)
Cd1—O7—H7A	109.6	O11—C13—C16	116.4 (2)
Cd1—O7—H7B	109.2	O12—C13—C16	116.2 (2)
H7A—O7—H7B	104.5	C18—C14—C15	118.94 (19)
Cd1—O8—H8A	109.5	C18—C14—C12	118.42 (19)
Cd1—O8—H8B	109.4	C15—C14—C12	122.63 (19)
H8A—O8—H8B	104.5	C14—C15—C16	120.0 (2)
C12—O9—Cd1	117.71 (14)	C14—C15—H15	120.0
H13A—O13—H13B	122.6	C16—C15—H15	120.0
H14A—O14—H14B	118.6	C17—C16—C15	118.9 (2)
C6—N1—C7	121.47 (18)	C17—C16—C13	120.9 (2)
C6—N1—C8	119.65 (18)	C15—C16—C13	120.2 (2)
C7—N1—C8	118.87 (18)	N2—C17—C16	120.1 (2)
C18—N2—C17	121.82 (18)	N2—C17—H17	119.9
C18—N2—C19	118.44 (18)	C16—C17—H17	119.9
C17—N2—C19	119.53 (18)	N2—C18—C14	120.18 (19)
O1—C1—O2	126.9 (2)	N2—C18—H18	119.9
O1—C1—C2	116.1 (2)	C14—C18—H18	119.9
O2—C1—C2	117.0 (2)	N2—C19—C20	110.84 (18)
C7—C2—C3	118.5 (2)	N2—C19—H19A	109.5
C7—C2—C1	118.9 (2)	C20—C19—H19A	109.5
C3—C2—C1	122.6 (2)	N2—C19—H19B	109.5
C4—C3—C2	120.3 (2)	C20—C19—H19B	109.5
C4—C3—H3	119.9	H19A—C19—H19B	108.1
C2—C3—H3	119.9	C21—C20—C22^ii	118.4 (2)
C6—C4—C3	118.8 (2)	C21—C20—C19	117.9 (2)
C6—C4—C5	119.3 (2)	C22^ii—C20—C19	123.7 (2)
C3—C4—C5	121.8 (2)	C22—C21—C20	120.5 (2)
O3—C5—O4	127.2 (2)	C22—C21—H21	119.8
O3—C5—C4	117.4 (2)	C20—C21—H21	119.8
O4—C5—C4	115.3 (2)	C21—C22—C20^ii	121.2 (2)
N1—C6—C4	120.3 (2)	C21—C22—H22	119.4
N1—C6—H6	119.9	C20^ii—C22—H22	119.4
C4—C6—H6	119.9
O1—C1—C2—C7	13.4 (3)	Cd1—O9—C12—O10	1.8 (3)
O2—C1—C2—C7	−168.0 (2)	Cd1—O9—C12—C14	−178.11 (13)
O1—C1—C2—C3	−165.4 (2)	O10—C12—C14—C18	16.8 (3)
O2—C1—C2—C3	13.1 (4)	O9—C12—C14—C18	−163.3 (2)
C7—C2—C3—C4	−3.0 (3)	O10—C12—C14—C15	−164.3 (2)
C1—C2—C3—C4	175.8 (2)	O9—C12—C14—C15	15.7 (3)
C2—C3—C4—C6	3.0 (3)	C18—C14—C15—C16	−0.9 (3)
C2—C3—C4—C5	−176.4 (2)	C12—C14—C15—C16	−179.90 (19)
Cd1—O4—C5—O3	30.0 (4)	C14—C15—C16—C17	1.8 (3)
Cd1—O4—C5—C4	−153.40 (16)	C14—C15—C16—C13	−179.54 (19)
C6—C4—C5—O3	−10.0 (3)	O11—C13—C16—C17	162.6 (2)
C3—C4—C5—O3	169.5 (2)	O12—C13—C16—C17	−18.9 (3)
C6—C4—C5—O4	173.0 (2)	O11—C13—C16—C15	−16.0 (3)
C3—C4—C5—O4	−7.5 (3)	O12—C13—C16—C15	162.5 (2)
C7—N1—C6—C4	−1.8 (3)	C18—N2—C17—C16	0.0 (3)
C8—N1—C6—C4	178.1 (2)	C19—N2—C17—C16	−174.66 (19)
C3—C4—C6—N1	−0.6 (3)	C15—C16—C17—N2	−1.3 (3)
C5—C4—C6—N1	178.9 (2)	C13—C16—C17—N2	−179.98 (19)
C6—N1—C7—C2	1.8 (3)	C17—N2—C18—C14	0.9 (3)
C8—N1—C7—C2	−178.2 (2)	C19—N2—C18—C14	175.61 (19)
C3—C2—C7—N1	0.7 (3)	C15—C14—C18—N2	−0.4 (3)
C1—C2—C7—N1	−178.2 (2)	C12—C14—C18—N2	178.59 (19)
C6—N1—C8—C9	89.9 (2)	C18—N2—C19—C20	−85.3 (2)
C7—N1—C8—C9	−90.1 (2)	C17—N2—C19—C20	89.5 (2)
N1—C8—C9—C11^i	−20.9 (3)	N2—C19—C20—C21	162.2 (2)
N1—C8—C9—C10	161.5 (2)	N2—C19—C20—C22^ii	−18.5 (3)
C11^i—C9—C10—C11	0.2 (4)	C22^ii—C20—C21—C22	−0.2 (4)
C8—C9—C10—C11	177.9 (2)	C19—C20—C21—C22	179.2 (2)
C9—C10—C11—C9^i	−0.2 (4)	C20—C21—C22—C20^ii	0.2 (4)

Symmetry codes: (i) −x+2, −y+1, −z; (ii) −x, −y+1, −z+3.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5A···O12^iii	0.85	1.98	2.792 (3)	158
O5—H5B···O10^iv	0.85	1.85	2.698 (3)	180
O6—H6A···O11^v	0.85	2.09	2.897 (3)	158
O6—H6B···O1^vi	0.85	1.89	2.723 (3)	168
O7—H7A···O12^v	0.85	1.98	2.807 (2)	163
O7—H7B···O13^vii	0.85	1.96	2.758 (3)	156
O8—H8A···O2^vii	0.85	1.98	2.771 (3)	155
O8—H8B···O3	0.85	1.93	2.705 (3)	152
O13—H13A···O2	0.85	1.88	2.730 (3)	179
O13—H13B···O12^iii	0.85	2.20	2.911 (3)	141
O14—H14A···O3	0.85	2.03	2.811 (5)	152
O14—H14B···O9^viii	0.85	2.31	3.107 (5)	157

Symmetry codes: (iii) −x+1, −y+1, −z+2; (iv) −x+1, −y, −z+2; (v) x, y−1, z; (vi) −x+2, −y, −z+1; (vii) x−1, y, z; (viii) −x+1, −y+1, −z+1.

Poly[{µ₆-1,1'-[1,4-phenylenebis(methylene)]bis(3,5-dicarboxylatopyridinium)}cadmium(II)] (II)

Crystal data

[Cd(C22H14N2O8)]	F(000) = 544
Mr = 546.75	Dx = 1.954 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 4.6802 (7) Å	Cell parameters from 5763 reflections
b = 15.507 (2) Å	θ = 2.6–27.6°
c = 12.8345 (17) Å	µ = 1.24 mm^−1
β = 93.757 (5)°	T = 293 K
V = 929.5 (2) Å^3	Block, light yellow
Z = 2	0.13 × 0.13 × 0.12 mm

Data collection

Bruker D8 VENTURE PHOTON diffractometer	1633 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.056
φ and ω scans	θmax = 27.6°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −6→6
	k = −20→20
13107 measured reflections	l = −14→16
2142 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.108	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0607P)^2 + 1.1203P] where P = (Fo^2 + 2Fc^2)/3
2142 reflections	(Δ/σ)max < 0.001
151 parameters	Δρmax = 1.63 e Å^−3
0 restraints	Δρmin = −0.83 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Cd1	1.000000	0.500000	0.000000	0.01787 (15)
O1	0.8873 (8)	0.2605 (2)	0.0443 (3)	0.0440 (9)
O2	0.8747 (7)	0.39563 (19)	0.1079 (2)	0.0300 (7)
O3	0.7223 (6)	0.05404 (18)	0.3577 (2)	0.0281 (7)
O4	0.3451 (7)	0.09095 (19)	0.4477 (3)	0.0344 (8)
C1	0.8167 (9)	0.3161 (3)	0.1049 (3)	0.0234 (9)
C2	0.5227 (9)	0.1027 (3)	0.3807 (3)	0.0229 (9)
C3	0.4994 (9)	0.1880 (3)	0.3236 (3)	0.0189 (8)
C4	0.6580 (9)	0.2085 (2)	0.2394 (3)	0.0192 (8)
H4	0.782571	0.168006	0.213895	0.023*
C5	0.6312 (9)	0.2890 (3)	0.1932 (3)	0.0200 (8)
C6	0.4480 (9)	0.3482 (2)	0.2319 (3)	0.0200 (8)
H6	0.428862	0.402490	0.201430	0.024*
C7	0.3150 (8)	0.2496 (2)	0.3602 (3)	0.0192 (8)
H7	0.205674	0.236937	0.416157	0.023*
C8	0.1225 (9)	0.3967 (3)	0.3615 (3)	0.0253 (9)
H8A	−0.027009	0.370773	0.400017	0.030*
H8B	0.032522	0.432600	0.306832	0.030*
C9	0.3150 (9)	0.4510 (2)	0.4339 (3)	0.0232 (9)
C10	0.3460 (10)	0.4321 (3)	0.5390 (3)	0.0309 (10)
H10	0.243812	0.386743	0.565869	0.037*
C11	0.4689 (11)	0.5188 (3)	0.3950 (4)	0.0318 (11)
H11	0.448737	0.531828	0.324147	0.038*
N1	0.2951 (7)	0.3278 (2)	0.3143 (3)	0.0187 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0260 (2)	0.0143 (2)	0.0139 (2)	−0.00244 (17)	0.00538 (14)	−0.00044 (16)
O1	0.061 (2)	0.0343 (18)	0.040 (2)	−0.0056 (17)	0.0298 (18)	−0.0052 (16)
O2	0.0381 (18)	0.0259 (16)	0.0267 (17)	−0.0084 (14)	0.0081 (14)	0.0072 (13)
O3	0.0388 (18)	0.0242 (15)	0.0210 (15)	0.0104 (13)	0.0008 (13)	0.0024 (12)
O4	0.0409 (19)	0.0271 (16)	0.0370 (19)	−0.0012 (14)	0.0160 (16)	0.0101 (14)
C1	0.024 (2)	0.027 (2)	0.019 (2)	−0.0005 (17)	0.0012 (16)	0.0039 (17)
C2	0.027 (2)	0.0178 (19)	0.023 (2)	−0.0046 (17)	−0.0005 (17)	0.0005 (16)
C3	0.021 (2)	0.0205 (19)	0.0154 (19)	−0.0024 (16)	0.0004 (15)	0.0013 (15)
C4	0.0218 (19)	0.0189 (19)	0.017 (2)	−0.0007 (16)	0.0039 (15)	−0.0016 (16)
C5	0.023 (2)	0.022 (2)	0.015 (2)	−0.0045 (16)	0.0019 (16)	0.0012 (16)
C6	0.027 (2)	0.0155 (19)	0.017 (2)	−0.0019 (16)	0.0015 (16)	0.0012 (16)
C7	0.022 (2)	0.021 (2)	0.0148 (19)	−0.0018 (16)	0.0019 (15)	0.0006 (16)
C8	0.026 (2)	0.026 (2)	0.024 (2)	0.0086 (17)	0.0026 (17)	−0.0042 (17)
C9	0.026 (2)	0.018 (2)	0.025 (2)	0.0075 (17)	−0.0009 (17)	−0.0010 (17)
C10	0.046 (3)	0.026 (2)	0.022 (2)	−0.005 (2)	0.0065 (19)	0.0013 (18)
C11	0.052 (3)	0.024 (2)	0.019 (2)	−0.0027 (19)	0.001 (2)	0.0023 (16)
N1	0.0194 (17)	0.0183 (16)	0.0186 (17)	0.0010 (13)	0.0027 (13)	−0.0015 (13)

Geometric parameters (Å, º)

Cd1—O2^i	2.233 (3)	C4—H4	0.9300
Cd1—O2	2.233 (3)	C5—C6	1.371 (6)
Cd1—O4^ii	2.279 (3)	C6—N1	1.353 (5)
Cd1—O4^iii	2.279 (3)	C6—H6	0.9300
Cd1—O3^iv	2.327 (3)	C7—N1	1.349 (5)
Cd1—O3^v	2.327 (3)	C7—H7	0.9300
O1—C1	1.221 (5)	C8—N1	1.491 (5)
O2—C1	1.263 (5)	C8—C9	1.508 (6)
O3—C2	1.251 (5)	C8—H8A	0.9700
O4—C2	1.247 (5)	C8—H8B	0.9700
C1—C5	1.531 (6)	C9—C10	1.378 (6)
C2—C3	1.513 (5)	C9—C11	1.387 (6)
C3—C4	1.387 (5)	C10—C11^vi	1.397 (6)
C3—C7	1.389 (6)	C10—H10	0.9300
C4—C5	1.385 (5)	C11—H11	0.9300
O2^i—Cd1—O2	180.0	C3—C4—H4	120.0
O2^i—Cd1—O4^ii	92.62 (11)	C6—C5—C4	119.4 (4)
O2—Cd1—O4^ii	87.38 (11)	C6—C5—C1	118.9 (4)
O2^i—Cd1—O4^iii	87.38 (11)	C4—C5—C1	121.6 (4)
O2—Cd1—O4^iii	92.62 (11)	N1—C6—C5	120.1 (4)
O4^ii—Cd1—O4^iii	180.0	N1—C6—H6	119.9
O2^i—Cd1—O3^iv	93.99 (11)	C5—C6—H6	119.9
O2—Cd1—O3^iv	86.01 (11)	N1—C7—C3	119.8 (4)
O4^ii—Cd1—O3^iv	94.81 (11)	N1—C7—H7	120.1
O4^iii—Cd1—O3^iv	85.19 (11)	C3—C7—H7	120.1
O2^i—Cd1—O3^v	86.01 (11)	N1—C8—C9	109.4 (3)
O2—Cd1—O3^v	93.99 (11)	N1—C8—H8A	109.8
O4^ii—Cd1—O3^v	85.19 (11)	C9—C8—H8A	109.8
O4^iii—Cd1—O3^v	94.81 (11)	N1—C8—H8B	109.8
O3^iv—Cd1—O3^v	180.0	C9—C8—H8B	109.8
C1—O2—Cd1	138.9 (3)	H8A—C8—H8B	108.2
C2—O3—Cd1^vii	114.8 (3)	C10—C9—C11	119.3 (4)
C2—O4—Cd1^viii	144.2 (3)	C10—C9—C8	120.3 (4)
O1—C1—O2	130.0 (4)	C11—C9—C8	120.3 (4)
O1—C1—C5	117.9 (4)	C9—C10—C11^vi	120.0 (4)
O2—C1—C5	112.1 (4)	C9—C10—H10	120.0
O4—C2—O3	128.0 (4)	C11^vi—C10—H10	120.0
O4—C2—C3	115.6 (4)	C9—C11—C10^vi	120.7 (4)
O3—C2—C3	116.4 (4)	C9—C11—H11	119.6
C4—C3—C7	118.8 (4)	C10^vi—C11—H11	119.6
C4—C3—C2	123.5 (4)	C7—N1—C6	121.8 (3)
C7—C3—C2	117.6 (4)	C7—N1—C8	119.4 (3)
C5—C4—C3	120.1 (4)	C6—N1—C8	118.6 (3)
C5—C4—H4	120.0
Cd1—O2—C1—O1	24.0 (8)	O2—C1—C5—C4	−146.4 (4)
Cd1—O2—C1—C5	−156.6 (3)	C4—C5—C6—N1	−0.1 (6)
Cd1^viii—O4—C2—O3	−57.4 (7)	C1—C5—C6—N1	−175.8 (3)
Cd1^viii—O4—C2—C3	125.2 (4)	C4—C3—C7—N1	−0.6 (6)
Cd1^vii—O3—C2—O4	−47.0 (5)	C2—C3—C7—N1	177.5 (3)
Cd1^vii—O3—C2—C3	130.5 (3)	N1—C8—C9—C10	−93.7 (5)
O4—C2—C3—C4	−172.9 (4)	N1—C8—C9—C11	84.4 (5)
O3—C2—C3—C4	9.3 (6)	C11—C9—C10—C11^vi	0.0 (8)
O4—C2—C3—C7	9.1 (5)	C8—C9—C10—C11^vi	178.2 (4)
O3—C2—C3—C7	−168.7 (4)	C10—C9—C11—C10^vi	0.0 (8)
C7—C3—C4—C5	0.0 (6)	C8—C9—C11—C10^vi	−178.2 (4)
C2—C3—C4—C5	−178.0 (4)	C3—C7—N1—C6	0.8 (6)
C3—C4—C5—C6	0.4 (6)	C3—C7—N1—C8	−173.1 (4)
C3—C4—C5—C1	175.9 (4)	C5—C6—N1—C7	−0.5 (6)
O1—C1—C5—C6	−151.3 (4)	C5—C6—N1—C8	173.5 (4)
O2—C1—C5—C6	29.1 (5)	C9—C8—N1—C7	93.4 (4)
O1—C1—C5—C4	33.1 (6)	C9—C8—N1—C6	−80.8 (4)

Symmetry codes: (i) −x+2, −y+1, −z; (ii) x+1, −y+1/2, z−1/2; (iii) −x+1, y+1/2, −z+1/2; (iv) −x+2, y+1/2, −z+1/2; (v) x, −y+1/2, z−1/2; (vi) −x+1, −y+1, −z+1; (vii) −x+2, y−1/2, −z+1/2; (viii) −x+1, y−1/2, −z+1/2.