Poly[[[μ-1,4-bis­(pyridin-4-ylcarbon­yl)piperazine-κ2N:N′][μ-2-(2-carboxyl­atoeth-1-en-1-yl)benzoato-κ2O:O2]zinc(II)] 2.5 hydrate]: a tri-periodic coordination polymer with a dimer-based six-connected pcu topology

Glatz, E.J.; LaDuca, R.L.

doi:10.1107/S2414314623008118

Poly[[[μ-1,4-bis(pyridin-4-ylcarbonyl)piperazine-κ²N:N′][μ-2-(2-carboxylatoeth-1-en-1-yl)benzoato-κ²O:O²]zinc(II)] 2.5 hydrate]: a tri-periodic coordination polymer with a dimer-based six-connected pcu topology

The title compound, {[Zn(C₁₀H₆O₄)(C₁₆H₁₆N₄O₂]·2.5H₂O}_n, contains five-coordinate Zn^II ions intermediate between square-pyramidal and trigonal–bipyramidal coordination environments. The Zn^II ions are connected by 2-carboxycinnamate (cca) ligands and N,N′-bis-(pyridine-4-carboxamido)piperazine (4-pcap) ligands to construct a non-interpenetrated, tri-periodic coordination polymer with embedded [Zn₂(OCO)₂] dimeric units. Treating these as six-connected nodes reveals an overall (4¹²6³) pcu topology. One of the 4-pcap piperazinyl rings is disordered equally over two sets of crystallographic positions.

Keywords: crystal structure; tri-periodic coordination polymer; pcu topology; cca; 4-pcap.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314623008118/tk4097sup1.cif Contains datablocks I, 1R
	Structure factor file (CIF format) https://doi.org/10.1107/S2414314623008118/tk4097Isup2.hkl Contains datablock I

CCDC reference: 1492691

checkCIF report

Key indicators

Structure: I

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.042
wR factor = 0.109
Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.2 Ratio
PLAT220_ALERT_2_C NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        3.1 Ratio
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of        C20 Check
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of        C21 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       O4W      0.117 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       O3W      0.103 Check
PLAT329_ALERT_4_C Carbon Atom Hybridisation Unclear for ..........        C25 Check
PLAT329_ALERT_4_C Carbon Atom Hybridisation Unclear for ..........       C25A Check
PLAT329_ALERT_4_C Carbon Atom Hybridisation Unclear for ..........        C26 Check

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          8 Report
PLAT012_ALERT_1_G N.O.K.   _shelx_res_checksum Found in CIF ......     Please Check
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...      0.500 Check
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.001 Degree
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          1 Report
PLAT300_ALERT_4_G Atom Site Occupancy of N4         Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of N4A        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C25        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C25A       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C26        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C26A       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H25A       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H25B       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H25C       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H25D       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H26A       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H26B       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H26C       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H26D       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O1W        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H1WA       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H1WB       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O4W        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H4WA       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H4WB       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O2W        Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H2WA       Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H2WB       Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O3W        Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H3WA       Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H3WB       Constrained at       0.75 Check
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )         8% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  2  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  3  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  4  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  5  )       100% Note
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          8 Note
PLAT773_ALERT_2_G Check long C-C Bond in CIF: C25A     --C26A            2.03 Ang.
PLAT883_ALERT_1_G No Info/Value for _atom_sites_solution_primary .     Please Do !
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          1 Note
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        4.6 Low
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          6 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  10 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  43 ALERT level G = General information/check it is not something unexpected

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
  36 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

Computing details top

Data collection: SAINT (Bruker, 2014); cell refinement: APEX2 (Bruker, 2014); data reduction: SAINT Bruker, 2014); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL (Sheldrick, 2015b); molecular graphics: CrystalMaker X (Palmer, 2020); software used to prepare material for publication: Olex2 (Dolomanov et al., 2009).

Poly[[[µ-1,4-bis(pyridin-4-ylcarbonyl)piperazine-κ²N:N'][µ-2-(2-carboxylatoeth-1-en-1-yl)benzoato-κ²O:O²]zinc(II)] 2.5 hydrate] top

Crystal data top

[Zn(C₁₀H₆O₄)(C₁₆H₁₆N₄O₂]·2.5H₂O	Z = 2
M_r = 596.88	F(000) = 618
Triclinic, P1	D_x = 1.541 Mg m⁻³
a = 9.7753 (7) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.2349 (8) Å	Cell parameters from 9996 reflections
c = 12.6422 (9) Å	θ = 2.3–25.3°
α = 90.946 (1)°	µ = 1.02 mm⁻¹
β = 111.500 (1)°	T = 173 K
γ = 94.586 (1)°	Plate, colourless
V = 1286.11 (16) Å³	0.32 × 0.18 × 0.12 mm

Data collection top

Bruker APEXII CCD diffractometer	4072 reflections with I > 2σ(I)
φ and ω scans	R_int = 0.042
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	θ_max = 25.4°, θ_min = 1.7°
T_min = 0.683, T_max = 0.745	h = −11→11
21745 measured reflections	k = −13→13
4731 independent reflections	l = −15→15

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F² > 2σ(F²)] = 0.042	H atoms treated by a mixture of independent and constrained refinement
wR(F²) = 0.109	w = 1/[σ²(F_o²) + (0.0576P)² + 1.1933P] where P = (F_o² + 2F_c²)/3
S = 1.05	(Δ/σ)_max = 0.001
4731 reflections	Δρ_max = 0.59 e Å⁻³
379 parameters	Δρ_min = −0.44 e Å⁻³

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Zn1	−0.15546 (3)	0.62686 (3)	0.50462 (3)	0.02129 (12)
O1	0.0637 (2)	0.6167 (2)	0.58481 (18)	0.0335 (5)
O2	0.2592 (2)	0.52624 (16)	0.58582 (16)	0.0243 (4)
O3	0.8181 (2)	0.79023 (17)	0.56657 (17)	0.0267 (4)
O4	0.5903 (2)	0.70545 (17)	0.48281 (17)	0.0280 (4)
O5	−0.1940 (2)	0.3588 (2)	0.99632 (19)	0.0423 (6)
O6	−0.2907 (3)	0.7848 (3)	−0.0556 (2)	0.0754 (10)
N1	−0.1944 (2)	0.5527 (2)	0.64955 (19)	0.0214 (5)
N2	−0.4061 (3)	0.4473 (2)	0.9549 (2)	0.0343 (6)
N3	−0.1472 (3)	0.7006 (2)	0.3520 (2)	0.0243 (5)
N4	−0.0913 (12)	0.9139 (10)	0.0150 (10)	0.055 (2)	0.5
N4A	−0.0617 (12)	0.8707 (10)	0.0061 (10)	0.055 (2)	0.5
C1	0.1968 (3)	0.6189 (3)	0.5937 (2)	0.0229 (6)
C2	0.2851 (3)	0.7357 (3)	0.6161 (2)	0.0269 (6)
H2	0.238736	0.804934	0.623152	0.032*
C3	0.4259 (3)	0.7495 (2)	0.6269 (2)	0.0230 (6)
H3	0.473237	0.679361	0.624748	0.028*
C4	0.5140 (3)	0.8655 (2)	0.6420 (2)	0.0230 (6)
C5	0.4832 (3)	0.9620 (3)	0.6986 (3)	0.0316 (7)
H5	0.410901	0.949627	0.731975	0.038*
C6	0.5551 (3)	1.0745 (3)	0.7070 (3)	0.0340 (7)
H6	0.532354	1.138200	0.746211	0.041*
C7	0.6603 (3)	1.0948 (3)	0.6585 (3)	0.0301 (7)
H7	0.705651	1.173136	0.660143	0.036*
C8	0.6988 (3)	1.0000 (2)	0.6077 (2)	0.0247 (6)
H8	0.774332	1.013093	0.577604	0.030*
C9	0.6284 (3)	0.8850 (2)	0.5999 (2)	0.0199 (5)
C10	0.6782 (3)	0.7860 (2)	0.5446 (2)	0.0217 (6)
C11	−0.3122 (3)	0.4749 (3)	0.6345 (2)	0.0256 (6)
H11	−0.372659	0.446765	0.559249	0.031*
C12	−0.3492 (3)	0.4339 (3)	0.7242 (2)	0.0274 (6)
H12	−0.434016	0.379278	0.710359	0.033*
C13	−0.2611 (3)	0.4735 (3)	0.8342 (2)	0.0247 (6)
C14	−0.1389 (3)	0.5547 (3)	0.8502 (2)	0.0285 (6)
H14	−0.076211	0.584059	0.924517	0.034*
C15	−0.1109 (3)	0.5916 (3)	0.7564 (2)	0.0258 (6)
H15	−0.027963	0.647579	0.767864	0.031*
C16	−0.2858 (3)	0.4230 (3)	0.9354 (2)	0.0280 (6)
C17	−0.5221 (4)	0.5169 (3)	0.8825 (3)	0.0398 (8)
H17A	−0.611224	0.462603	0.840273	0.048*
H17B	−0.488164	0.557330	0.826334	0.048*
C18	−0.4399 (4)	0.3913 (3)	1.0475 (3)	0.0393 (8)
H18A	−0.353374	0.351967	1.096714	0.047*
H18B	−0.523926	0.329325	1.015340	0.047*
C19	−0.2282 (5)	0.7892 (3)	0.3032 (3)	0.0560 (11)
H19	−0.281012	0.826011	0.342737	0.067*
C20	−0.2390 (5)	0.8297 (4)	0.1985 (4)	0.0632 (12)
H20	−0.300901	0.891042	0.166220	0.076*
C21	−0.1611 (3)	0.7821 (3)	0.1415 (3)	0.0333 (7)
C22	−0.0800 (4)	0.6893 (3)	0.1895 (3)	0.0476 (9)
H22	−0.026352	0.651547	0.151260	0.057*
C23	−0.0767 (4)	0.6512 (3)	0.2932 (3)	0.0422 (9)
H23	−0.021078	0.586034	0.324248	0.051*
C24	−0.1805 (4)	0.8208 (3)	0.0238 (3)	0.0427 (8)
C25	−0.1099 (11)	0.9534 (11)	−0.1007 (9)	0.055 (2)	0.5
H25A	−0.076411	0.891093	−0.139522	0.066*	0.5
H25B	−0.216754	0.957040	−0.143984	0.066*	0.5
C25A	0.0797 (12)	0.9105 (10)	0.0941 (10)	0.055 (2)	0.5
H25C	0.162575	0.890943	0.071708	0.066*	0.5
H25D	0.090287	0.874146	0.167210	0.066*	0.5
C26	0.0516 (12)	0.9594 (10)	0.1064 (10)	0.055 (2)	0.5
H26C	0.033841	0.962963	0.178519	0.066*	0.5
H26D	0.121296	0.897875	0.113890	0.066*	0.5
H26A	−0.181 (11)	0.894 (8)	−0.158 (8)	0.082*	0.5
H26B	0.016 (11)	0.886 (8)	−0.124 (8)	0.082*	0.5
C26A	−0.0701 (11)	0.9102 (12)	−0.1049 (9)	0.055 (2)	0.5
O1W	0.0231 (8)	0.9573 (7)	0.5214 (8)	0.084 (2)	0.5
H1WA	−0.029169	0.917347	0.553973	0.126*	0.5
H1WB	−0.035607	0.958220	0.450405	0.126*	0.5
O2W	0.0639 (5)	0.9328 (4)	0.6978 (4)	0.0783 (13)	0.75
H2WA	−0.018142	0.889470	0.660137	0.117*	0.75
H2WB	0.110935	0.899043	0.760734	0.117*	0.75
O3W	0.2431 (5)	0.8664 (4)	0.9103 (5)	0.1026 (18)	0.75
H3WA	0.338476	0.865930	0.933176	0.154*	0.75
H3WB	0.211426	0.792850	0.915446	0.154*	0.75
O4W	0.5073 (13)	0.9704 (11)	0.9673 (7)	0.117 (4)	0.5
H4WA	0.569979	0.996946	0.937002	0.176*	0.5
H4WB	0.520409	0.894976	0.975842	0.176*	0.5

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Zn1	0.02256 (19)	0.02113 (19)	0.02374 (19)	0.00199 (12)	0.01265 (14)	0.00330 (13)
O1	0.0190 (10)	0.0462 (13)	0.0380 (12)	0.0021 (9)	0.0135 (9)	0.0066 (10)
O2	0.0244 (10)	0.0236 (10)	0.0272 (10)	0.0003 (8)	0.0128 (8)	0.0004 (8)
O3	0.0231 (10)	0.0238 (10)	0.0375 (12)	0.0020 (8)	0.0162 (9)	0.0005 (9)
O4	0.0299 (11)	0.0253 (11)	0.0282 (11)	−0.0009 (9)	0.0110 (9)	−0.0042 (9)
O5	0.0352 (12)	0.0607 (16)	0.0360 (13)	0.0133 (11)	0.0166 (10)	0.0184 (11)
O6	0.073 (2)	0.101 (2)	0.0319 (14)	−0.0514 (18)	0.0073 (14)	0.0112 (15)
N1	0.0218 (11)	0.0226 (12)	0.0232 (12)	0.0028 (9)	0.0119 (10)	0.0020 (9)
N2	0.0335 (14)	0.0461 (16)	0.0317 (14)	0.0104 (12)	0.0199 (12)	0.0160 (12)
N3	0.0303 (13)	0.0205 (12)	0.0272 (13)	0.0037 (10)	0.0162 (10)	0.0050 (10)
N4	0.036 (3)	0.090 (6)	0.0246 (16)	−0.021 (3)	−0.0004 (19)	0.025 (3)
N4A	0.036 (3)	0.090 (6)	0.0246 (16)	−0.021 (3)	−0.0004 (19)	0.025 (3)
C1	0.0194 (14)	0.0339 (16)	0.0157 (13)	0.0009 (12)	0.0071 (11)	0.0042 (11)
C2	0.0269 (15)	0.0257 (15)	0.0319 (16)	0.0049 (12)	0.0147 (13)	−0.0005 (12)
C3	0.0263 (14)	0.0221 (14)	0.0220 (14)	0.0043 (11)	0.0102 (12)	0.0011 (11)
C4	0.0228 (14)	0.0224 (14)	0.0243 (14)	0.0054 (11)	0.0084 (12)	0.0008 (11)
C5	0.0296 (16)	0.0292 (16)	0.0389 (18)	0.0022 (13)	0.0166 (14)	−0.0028 (13)
C6	0.0348 (17)	0.0253 (15)	0.0418 (18)	0.0049 (13)	0.0142 (14)	−0.0075 (13)
C7	0.0297 (16)	0.0201 (14)	0.0366 (17)	−0.0007 (12)	0.0080 (13)	0.0012 (12)
C8	0.0213 (14)	0.0240 (14)	0.0264 (15)	0.0013 (11)	0.0061 (12)	0.0040 (12)
C9	0.0179 (13)	0.0209 (13)	0.0188 (13)	0.0041 (10)	0.0037 (11)	0.0014 (10)
C10	0.0253 (14)	0.0226 (14)	0.0203 (14)	0.0027 (11)	0.0116 (11)	0.0066 (11)
C11	0.0245 (14)	0.0279 (15)	0.0249 (15)	−0.0005 (12)	0.0102 (12)	−0.0008 (12)
C12	0.0246 (14)	0.0323 (16)	0.0265 (15)	−0.0053 (12)	0.0124 (12)	−0.0017 (12)
C13	0.0235 (14)	0.0291 (15)	0.0244 (15)	0.0033 (12)	0.0120 (12)	0.0014 (12)
C14	0.0262 (15)	0.0334 (16)	0.0248 (15)	−0.0015 (12)	0.0094 (12)	−0.0018 (12)
C15	0.0214 (14)	0.0267 (15)	0.0299 (16)	−0.0029 (11)	0.0114 (12)	−0.0010 (12)
C16	0.0230 (14)	0.0353 (17)	0.0239 (15)	−0.0034 (12)	0.0076 (12)	0.0010 (13)
C17	0.0353 (17)	0.061 (2)	0.0318 (17)	0.0126 (16)	0.0196 (14)	0.0180 (16)
C18	0.0392 (18)	0.047 (2)	0.0425 (19)	0.0087 (15)	0.0259 (16)	0.0181 (16)
C19	0.088 (3)	0.053 (2)	0.053 (2)	0.043 (2)	0.048 (2)	0.0306 (19)
C20	0.095 (3)	0.058 (3)	0.062 (3)	0.044 (2)	0.050 (3)	0.036 (2)
C21	0.0329 (16)	0.0368 (17)	0.0301 (17)	−0.0035 (13)	0.0127 (13)	0.0100 (13)
C22	0.061 (2)	0.058 (2)	0.040 (2)	0.0255 (19)	0.0337 (18)	0.0167 (17)
C23	0.054 (2)	0.048 (2)	0.0395 (19)	0.0288 (17)	0.0295 (17)	0.0206 (16)
C24	0.0389 (19)	0.055 (2)	0.0337 (19)	−0.0049 (16)	0.0143 (16)	0.0162 (16)
C25	0.036 (3)	0.090 (6)	0.0246 (16)	−0.021 (3)	−0.0004 (19)	0.025 (3)
C25A	0.036 (3)	0.090 (6)	0.0246 (16)	−0.021 (3)	−0.0004 (19)	0.025 (3)
C26	0.036 (3)	0.090 (6)	0.0246 (16)	−0.021 (3)	−0.0004 (19)	0.025 (3)
C26A	0.036 (3)	0.090 (6)	0.0246 (16)	−0.021 (3)	−0.0004 (19)	0.025 (3)
O1W	0.069 (5)	0.072 (5)	0.122 (7)	−0.012 (4)	0.050 (5)	0.016 (5)
O2W	0.054 (3)	0.071 (3)	0.093 (4)	−0.011 (2)	0.011 (2)	−0.020 (2)
O3W	0.082 (3)	0.063 (3)	0.136 (5)	0.010 (2)	0.007 (3)	0.031 (3)
O4W	0.109 (6)	0.157 (11)	0.081 (8)	0.009 (7)	0.029 (6)	0.042 (7)

Geometric parameters (Å, º) top

Zn1—O1	2.020 (2)	C11—C12	1.387 (4)
Zn1—O2ⁱ	2.0249 (19)	C12—H12	0.9500
Zn1—O3ⁱⁱ	2.0555 (19)	C12—C13	1.384 (4)
Zn1—N1	2.169 (2)	C13—C14	1.394 (4)
Zn1—N3	2.139 (2)	C13—C16	1.499 (4)
O1—C1	1.262 (3)	C14—H14	0.9500
O2—C1	1.269 (3)	C14—C15	1.375 (4)
O3—C10	1.289 (3)	C15—H15	0.9500
O4—C10	1.236 (3)	C17—H17A	0.9900
O5—C16	1.238 (4)	C17—H17B	0.9900
O6—C24	1.207 (4)	C17—C18ⁱⁱⁱ	1.502 (5)
N1—C11	1.341 (4)	C18—H18A	0.9900
N1—C15	1.341 (4)	C18—H18B	0.9900
N2—C16	1.334 (4)	C19—H19	0.9500
N2—C17	1.462 (4)	C19—C20	1.377 (5)
N2—C18	1.466 (4)	C20—H20	0.9500
N3—C19	1.337 (4)	C20—C21	1.357 (5)
N3—C23	1.326 (4)	C21—C22	1.373 (5)
N4—C24	1.340 (13)	C21—C24	1.506 (4)
N4—C25	1.486 (10)	C22—H22	0.9500
N4—C26	1.494 (10)	C22—C23	1.376 (5)
N4A—C24	1.343 (12)	C23—H23	0.9500
N4A—C25A	1.451 (10)	C25—H25A	0.9900
N4A—C26A	1.454 (10)	C25—H25B	0.9900
C1—C2	1.475 (4)	C25—C26^iv	1.11 (2)
C2—H2	0.9500	C25A—H25C	0.9900
C2—C3	1.328 (4)	C25A—H25D	0.9900
C3—H3	0.9500	C25A—C26A^iv	2.029 (19)
C3—C4	1.473 (4)	C26—H26C	0.9900
C4—C5	1.400 (4)	C26—H26D	0.9900
C4—C9	1.409 (4)	C26A—H26A	1.05 (10)
C5—H5	0.9500	C26A—H26B	1.01 (9)
C5—C6	1.378 (4)	O1W—H1WA	0.8694
C6—H6	0.9500	O1W—H1WB	0.8705
C6—C7	1.384 (4)	O2W—H2WA	0.8702
C7—H7	0.9500	O2W—H2WB	0.8706
C7—C8	1.380 (4)	O3W—H3WA	0.8699
C8—H8	0.9500	O3W—H3WB	0.8704
C8—C9	1.398 (4)	O4W—H4WA	0.8697
C9—C10	1.508 (4)	O4W—H4WB	0.8700
C11—H11	0.9500

O1—Zn1—O2ⁱ	112.24 (8)	C15—C14—C13	118.8 (3)
O1—Zn1—O3ⁱⁱ	101.58 (8)	C15—C14—H14	120.6
O1—Zn1—N1	90.05 (8)	N1—C15—C14	123.4 (3)
O1—Zn1—N3	97.32 (9)	N1—C15—H15	118.3
O2ⁱ—Zn1—O3ⁱⁱ	145.68 (8)	C14—C15—H15	118.3
O2ⁱ—Zn1—N1	87.90 (8)	O5—C16—N2	123.0 (3)
O2ⁱ—Zn1—N3	89.27 (8)	O5—C16—C13	118.1 (3)
O3ⁱⁱ—Zn1—N1	86.39 (8)	N2—C16—C13	118.9 (3)
O3ⁱⁱ—Zn1—N3	92.14 (8)	N2—C17—H17A	109.5
N3—Zn1—N1	172.63 (8)	N2—C17—H17B	109.5
C1—O1—Zn1	156.27 (19)	N2—C17—C18ⁱⁱⁱ	110.9 (3)
C1—O2—Zn1ⁱ	125.25 (17)	H17A—C17—H17B	108.1
C10—O3—Zn1^v	103.62 (16)	C18ⁱⁱⁱ—C17—H17A	109.5
C11—N1—Zn1	120.68 (18)	C18ⁱⁱⁱ—C17—H17B	109.5
C15—N1—Zn1	121.34 (18)	N2—C18—C17ⁱⁱⁱ	110.6 (3)
C15—N1—C11	117.6 (2)	N2—C18—H18A	109.5
C16—N2—C17	125.3 (2)	N2—C18—H18B	109.5
C16—N2—C18	120.2 (3)	C17ⁱⁱⁱ—C18—H18A	109.5
C17—N2—C18	114.1 (2)	C17ⁱⁱⁱ—C18—H18B	109.5
C19—N3—Zn1	121.5 (2)	H18A—C18—H18B	108.1
C23—N3—Zn1	121.7 (2)	N3—C19—H19	118.4
C23—N3—C19	116.3 (3)	N3—C19—C20	123.2 (3)
C24—N4—C25	118.1 (8)	C20—C19—H19	118.4
C24—N4—C26	124.7 (7)	C19—C20—H20	120.0
C25—N4—C26	114.8 (6)	C21—C20—C19	120.0 (3)
C24—N4A—C25A	125.6 (7)	C21—C20—H20	120.0
C24—N4A—C26A	122.0 (7)	C20—C21—C22	117.3 (3)
C25A—N4A—C26A	111.6 (6)	C20—C21—C24	119.9 (3)
O1—C1—O2	123.7 (3)	C22—C21—C24	122.3 (3)
O1—C1—C2	118.1 (3)	C21—C22—H22	120.1
O2—C1—C2	118.2 (2)	C21—C22—C23	119.7 (3)
C1—C2—H2	118.2	C23—C22—H22	120.1
C3—C2—C1	123.7 (3)	N3—C23—C22	123.4 (3)
C3—C2—H2	118.2	N3—C23—H23	118.3
C2—C3—H3	117.6	C22—C23—H23	118.3
C2—C3—C4	124.8 (3)	O6—C24—N4	121.3 (6)
C4—C3—H3	117.6	O6—C24—N4A	120.5 (6)
C5—C4—C3	119.7 (3)	O6—C24—C21	119.4 (3)
C5—C4—C9	117.7 (3)	N4—C24—C21	117.6 (6)
C9—C4—C3	122.6 (2)	N4A—C24—C21	118.3 (6)
C4—C5—H5	119.1	N4—C25—H25A	108.0
C6—C5—C4	121.7 (3)	N4—C25—H25B	108.0
C6—C5—H5	119.1	H25A—C25—H25B	107.2
C5—C6—H6	119.9	C26^iv—C25—N4	117.2 (12)
C5—C6—C7	120.2 (3)	C26^iv—C25—H25A	108.0
C7—C6—H6	119.9	C26^iv—C25—H25B	108.0
C6—C7—H7	120.3	N4A—C25A—H25C	111.3
C8—C7—C6	119.4 (3)	N4A—C25A—H25D	111.3
C8—C7—H7	120.3	N4A—C25A—C26A^iv	102.4 (7)
C7—C8—H8	119.5	H25C—C25A—H25D	109.2
C7—C8—C9	121.1 (3)	C26A^iv—C25A—H25C	111.3
C9—C8—H8	119.5	C26A^iv—C25A—H25D	111.3
C4—C9—C10	122.4 (2)	N4—C26—H26C	107.0
C8—C9—C4	119.7 (2)	N4—C26—H26D	107.0
C8—C9—C10	117.9 (2)	C25^iv—C26—N4	121.2 (11)
O3—C10—C9	115.8 (2)	C25^iv—C26—H26C	107.0
O4—C10—O3	122.2 (2)	C25^iv—C26—H26D	107.0
O4—C10—C9	122.0 (2)	H26C—C26—H26D	106.8
N1—C11—H11	118.6	N4A—C26A—H26A	105 (5)
N1—C11—C12	122.7 (3)	N4A—C26A—H26B	111 (5)
C12—C11—H11	118.6	C25A^iv—C26A—H26A	94 (5)
C11—C12—H12	120.4	C25A^iv—C26A—H26B	114 (5)
C13—C12—C11	119.1 (3)	H26A—C26A—H26B	125 (7)
C13—C12—H12	120.4	H1WA—O1W—H1WB	104.5
C12—C13—C14	118.4 (3)	H2WA—O2W—H2WB	109.4
C12—C13—C16	121.7 (3)	H3WA—O3W—H3WB	104.5
C14—C13—C16	119.7 (3)	H4WA—O4W—H4WB	104.5
C13—C14—H14	120.6

Zn1—O1—C1—O2	−95.1 (5)	C14—C13—C16—N2	116.2 (3)
Zn1—O1—C1—C2	85.7 (6)	C15—N1—C11—C12	−0.2 (4)
Zn1ⁱ—O2—C1—O1	27.7 (4)	C16—N2—C17—C18ⁱⁱⁱ	−132.7 (3)
Zn1ⁱ—O2—C1—C2	−153.07 (19)	C16—N2—C18—C17ⁱⁱⁱ	132.5 (3)
Zn1^v—O3—C10—O4	−10.6 (3)	C16—C13—C14—C15	174.1 (3)
Zn1^v—O3—C10—C9	169.00 (18)	C17—N2—C16—O5	−176.5 (3)
Zn1—N1—C11—C12	−173.8 (2)	C17—N2—C16—C13	2.5 (5)
Zn1—N1—C15—C14	174.3 (2)	C17—N2—C18—C17ⁱⁱⁱ	−54.2 (4)
Zn1—N3—C19—C20	−172.3 (4)	C18—N2—C16—O5	−4.0 (5)
Zn1—N3—C23—C22	173.9 (3)	C18—N2—C16—C13	175.0 (3)
O1—C1—C2—C3	−179.8 (3)	C18—N2—C17—C18ⁱⁱⁱ	54.4 (4)
O2—C1—C2—C3	0.9 (4)	C19—N3—C23—C22	2.3 (5)
N1—C11—C12—C13	−0.6 (4)	C19—C20—C21—C22	3.5 (6)
N3—C19—C20—C21	−2.3 (7)	C19—C20—C21—C24	176.0 (4)
C1—C2—C3—C4	175.9 (3)	C20—C21—C22—C23	−2.0 (6)
C2—C3—C4—C5	30.6 (4)	C20—C21—C24—O6	−75.0 (5)
C2—C3—C4—C9	−148.3 (3)	C20—C21—C24—N4	90.5 (6)
C3—C4—C5—C6	−174.9 (3)	C20—C21—C24—N4A	120.4 (6)
C3—C4—C9—C8	174.1 (2)	C21—C22—C23—N3	−0.9 (6)
C3—C4—C9—C10	−5.3 (4)	C22—C21—C24—O6	97.2 (5)
C4—C5—C6—C7	0.3 (5)	C22—C21—C24—N4	−97.4 (6)
C4—C9—C10—O3	−142.4 (3)	C22—C21—C24—N4A	−67.5 (7)
C4—C9—C10—O4	37.1 (4)	C23—N3—C19—C20	−0.7 (6)
C5—C4—C9—C8	−4.9 (4)	C24—N4—C25—C26^iv	168.1 (12)
C5—C4—C9—C10	175.8 (3)	C24—N4—C26—C25^iv	−168.1 (14)
C5—C6—C7—C8	−3.9 (5)	C24—N4A—C25A—C26A^iv	−100.9 (10)
C6—C7—C8—C9	3.0 (4)	C24—N4A—C26A—C25A^iv	100.1 (9)
C7—C8—C9—C4	1.5 (4)	C24—C21—C22—C23	−174.3 (3)
C7—C8—C9—C10	−179.2 (2)	C25—N4—C24—O6	−14.5 (10)
C8—C9—C10—O3	38.2 (3)	C25—N4—C24—C21	−179.6 (6)
C8—C9—C10—O4	−142.2 (3)	C25—N4—C26—C25^iv	29.8 (17)
C9—C4—C5—C6	4.0 (4)	C25A—N4A—C24—O6	−175.9 (7)
C11—N1—C15—C14	0.8 (4)	C25A—N4A—C24—C21	−11.5 (11)
C11—C12—C13—C14	0.8 (4)	C25A—N4A—C26A—C25A^iv	−70.2 (9)
C11—C12—C13—C16	−173.5 (3)	C26—N4—C24—O6	−176.1 (7)
C12—C13—C14—C15	−0.2 (4)	C26—N4—C24—C21	18.8 (11)
C12—C13—C16—O5	109.4 (3)	C26—N4—C25—C26^iv	−28.5 (16)
C12—C13—C16—N2	−69.6 (4)	C26A—N4A—C24—O6	15.2 (11)
C13—C14—C15—N1	−0.6 (4)	C26A—N4A—C24—C21	179.7 (7)
C14—C13—C16—O5	−64.7 (4)	C26A—N4A—C25A—C26A^iv	69.0 (10)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H2WA···O3ⁱⁱ	0.87	1.87	2.732 (4)	172
O2W—H2WB···O3W	0.87	1.92	2.770 (7)	165
O3W—H3WA···O4W	0.87	1.85	2.585 (13)	140
O3W—H3WB···O5^vi	0.87	2.08	2.888 (5)	154

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

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Poly[[[μ-1,4-bis­(pyridin-4-ylcarbon­yl)piperazine-κ2N:N′][μ-2-(2-carboxyl­atoeth-1-en-1-yl)benzoato-κ2O:O2]zinc(II)] 2.5 hydrate]: a tri-periodic coordination polymer with a dimer-based six-connected pcu topology

Supporting information

Key indicators

checkCIF/PLATON results

Poly[[[μ-1,4-bis(pyridin-4-ylcarbonyl)piperazine-κ²N:N′][μ-2-(2-carboxylatoeth-1-en-1-yl)benzoato-κ²O:O²]zinc(II)] 2.5 hydrate]: a tri-periodic coordination polymer with a dimer-based six-connected pcu topology