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A homochiral helical three-dimensional coordination polymer, poly[[([mu]2-ace­tato-[kappa]3O,O':O)(hydroxido-[kappa]O)([mu]4-5-nicotinamido-1H-1,2,3,4-tetra­zol-1-ido-[kappa]5N1,O:N2:N4:N5)([mu]3-5-nicotinamido-1H-1,2,3,4-tetra­zol-1-ido-[kappa]4N1,O:N2:N4:N5)dicadmium(II)] 0.75-hydrate], {[Cd2(C7H5N6O)2(CH3COO)(OH)]·0.75H2O}n, was synthesized by the reaction of cadmium acetate, N-(1H-tetra­zol-5-yl)isonicotinamide (H-NTIA), ethanol and H2O under hydro­thermal conditions. The asymmetric unit contains two crystallographically independent CdII cations, two deprotonated 5-nicotinamido-1H-1,2,3,4-tetra­zol-1-ide (NTIA-) ligands, one acetate anion, one hydroxide anion and three independent partially occupied water sites. The two CdII cations, with six-coordinated octa­hedral and seven-coordinated penta­gonal bipyramidal geometries are located on general sites. The tetrazole group of one symmetry-independent NTIA- ligand links one of the independent CdII cations into 61 helical chains, while the other NTIA- ligand links the other independent CdII cations into similar but unequal 61 helical chains. These chains, with a pitch of 24.937 (5) Å, intertwine into a double-stranded helix. Each of the double-stranded 61 helices is further connected to six adjacent helical chains through an acetate [mu]2-O atom and the tetra­zole group of the NTIA- ligand into a three-dimensional framework. The helical channel is occupied by the isonicotinamide groups of NTIA- ligands and two helices are connected to each other through the pyridine N and carbonyl O atoms of isonicotinamide groups. In addition, N-H...O and O-H...N hydrogen bonds exist in the complex.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229615004258/qs3042sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229615004258/qs3042Isup2.hkl
Contains datablock I

CCDC reference: 1051577

Computing details top

Data collection: CrystalClear (Rigaku, 2002); cell refinement: CrystalClear (Rigaku, 2002); data reduction: CrystalClear (Rigaku, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg, 2004); software used to prepare material for publication: publCIF (Westrip, 2010).

Poly[[(µ2-acetato-κ3O,O':O)(hydroxido-κO)(µ4-5-nicotinamido-1H-1,2,3,4-tetrazol-1-ido-κ5N1,O:N4:N5)(µ3-5-nicotinamido-1H-1,2,3,4-tetrazol-1-ido-κ4N1,O:N2:N4:N5)dicadmium(II)] 0.75-hydrate] top
Crystal data top
[Cd2(C7H5N6O)2(C2H3O2)(OH)]·0.75H2OF(000) = 2025
Mr = 690.70Dx = 1.795 Mg m3
Hexagonal, P61Mo Kα radiation, λ = 0.71073 Å
a = 13.3384 (19) ŵ = 1.71 mm1
c = 24.957 (5) ÅT = 293 K
V = 3845.3 (13) Å3Block, colourless
Z = 60.15 × 0.13 × 0.12 mm
Data collection top
Rigaku Saturn 724 CCD area-detector
diffractometer
5779 reflections with I > 2σ(I)
ω scansRint = 0.073
Absorption correction: numerical
(RAPID-AUTO; Rigaku, 1998)
θmax = 27.5°, θmin = 3.5°
Tmin = 0.821, Tmax = 0.924h = 1217
32583 measured reflectionsk = 1717
5837 independent reflectionsl = 3132
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.046 w = 1/[σ2(Fo2) + (0.0417P)2 + 13.0243P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.105(Δ/σ)max = 0.001
S = 1.09Δρmax = 0.81 e Å3
5837 reflectionsΔρmin = 0.95 e Å3
329 parametersAbsolute structure: Flack x determined using 2636 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
2 restraintsAbsolute structure parameter: 0.057 (18)
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cd10.11549 (5)0.71693 (5)0.11990 (3)0.01890 (15)
Cd20.00945 (5)0.38612 (5)0.07650 (3)0.01994 (15)
N10.2764 (6)0.8412 (7)0.1656 (3)0.0236 (17)
N20.2657 (7)0.9096 (7)0.2023 (3)0.0231 (16)
N30.3654 (7)0.9740 (7)0.2245 (3)0.0224 (17)
N40.4461 (6)0.9513 (7)0.2043 (3)0.0196 (15)
N50.4320 (7)0.8202 (8)0.1319 (4)0.0289 (19)
H5A0.38860.77640.10650.035*
N60.6592 (7)0.6863 (8)0.0199 (4)0.0260 (17)
N70.1698 (7)1.4394 (7)0.0258 (3)0.0233 (16)
N80.2213 (7)1.5383 (7)0.0030 (4)0.0298 (19)
N90.2928 (7)1.5355 (7)0.0375 (4)0.0266 (18)
N100.2896 (7)1.4319 (7)0.0326 (3)0.0239 (18)
N110.1916 (8)1.2693 (7)0.0246 (4)0.032 (2)
H11A0.23651.24560.01250.038*
N120.1006 (7)0.8805 (7)0.0980 (4)0.0266 (17)
C10.3896 (8)0.8702 (8)0.1666 (4)0.0229 (19)
C20.5379 (8)0.8385 (9)0.1369 (4)0.027 (2)
C30.5770 (9)0.7818 (9)0.0956 (4)0.028 (2)
C40.5168 (11)0.7345 (13)0.0487 (5)0.048 (3)
H40.44730.73270.04210.058*
C50.5612 (10)0.6900 (13)0.0120 (5)0.047 (3)
H50.52130.66090.02000.056*
C60.7129 (11)0.7292 (13)0.0652 (5)0.050 (4)
H60.78000.72600.07160.060*
C70.6785 (11)0.7789 (13)0.1045 (5)0.046 (3)
H70.72160.80930.13560.055*
C80.2137 (9)1.3768 (8)0.0067 (4)0.024 (2)
C90.1094 (10)1.1984 (9)0.0580 (4)0.027 (2)
C100.1086 (8)1.0878 (8)0.0713 (4)0.026 (2)
C110.0161 (9)1.0024 (9)0.1000 (5)0.035 (2)
H110.04461.01280.11120.042*
C120.0168 (9)0.9017 (9)0.1113 (5)0.036 (3)
H120.04640.84420.12980.043*
C130.1942 (12)1.0661 (12)0.0555 (7)0.063 (5)
H130.25641.12010.03520.076*
C140.1867 (13)0.9614 (12)0.0703 (7)0.064 (5)
H140.24620.94850.05990.077*
C150.1475 (9)0.5021 (9)0.1669 (5)0.038 (3)
C160.2206 (16)0.5707 (12)0.2148 (6)0.074 (6)
H16A0.24200.52330.23530.111*
H16B0.28920.63830.20240.111*
H16C0.17670.59370.23700.111*
O10.6132 (7)0.8948 (8)0.1730 (4)0.043 (2)
OW10.748 (5)0.787 (5)0.238 (2)0.087 (9)*0.25
O20.0352 (7)1.2171 (6)0.0777 (4)0.0361 (18)
OW20.467 (5)0.524 (5)0.195 (2)0.087 (9)*0.25
O30.2528 (7)0.7475 (7)0.0528 (3)0.0304 (16)
H30.244 (11)0.688 (6)0.037 (4)0.036*
OW30.424 (5)0.458 (5)0.142 (2)0.087 (9)*0.25
O40.1113 (6)0.5452 (6)0.1358 (3)0.0298 (15)
O50.1242 (7)0.3964 (6)0.1613 (4)0.044 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0161 (3)0.0174 (3)0.0226 (3)0.0079 (2)0.0018 (2)0.0021 (3)
Cd20.0197 (3)0.0178 (3)0.0244 (3)0.0109 (3)0.0029 (2)0.0031 (3)
N10.014 (3)0.025 (4)0.029 (4)0.008 (3)0.008 (3)0.017 (3)
N20.019 (4)0.023 (4)0.026 (4)0.009 (3)0.004 (3)0.010 (3)
N30.019 (4)0.022 (4)0.026 (4)0.010 (3)0.001 (3)0.008 (3)
N40.016 (3)0.020 (4)0.025 (4)0.010 (3)0.001 (3)0.002 (3)
N50.020 (4)0.037 (5)0.031 (5)0.016 (4)0.003 (3)0.010 (4)
N60.019 (4)0.034 (5)0.031 (5)0.018 (4)0.000 (3)0.002 (4)
N70.024 (4)0.016 (4)0.033 (4)0.013 (3)0.007 (3)0.002 (3)
N80.032 (4)0.022 (4)0.040 (5)0.016 (4)0.015 (4)0.007 (4)
N90.028 (4)0.018 (4)0.039 (5)0.015 (3)0.005 (4)0.004 (3)
N100.028 (4)0.018 (4)0.030 (5)0.015 (3)0.014 (3)0.009 (3)
N110.036 (5)0.024 (4)0.045 (5)0.022 (4)0.022 (4)0.014 (4)
N120.026 (4)0.026 (4)0.032 (4)0.016 (4)0.000 (3)0.002 (3)
C10.014 (4)0.028 (5)0.030 (5)0.012 (4)0.001 (4)0.004 (4)
C20.019 (4)0.027 (5)0.036 (5)0.014 (4)0.003 (4)0.003 (4)
C30.023 (5)0.033 (5)0.027 (5)0.013 (4)0.002 (4)0.003 (4)
C40.032 (6)0.073 (9)0.049 (7)0.033 (7)0.009 (5)0.027 (7)
C50.032 (6)0.080 (10)0.042 (7)0.039 (6)0.011 (5)0.028 (7)
C60.042 (7)0.083 (10)0.051 (8)0.050 (7)0.018 (6)0.037 (7)
C70.052 (8)0.081 (10)0.031 (6)0.053 (8)0.013 (5)0.027 (6)
C80.031 (5)0.014 (4)0.030 (5)0.015 (4)0.014 (4)0.006 (4)
C90.039 (6)0.023 (5)0.023 (5)0.019 (4)0.008 (4)0.005 (4)
C100.028 (5)0.019 (4)0.034 (5)0.013 (4)0.007 (4)0.006 (4)
C110.025 (5)0.026 (5)0.058 (7)0.015 (4)0.021 (5)0.014 (5)
C120.027 (5)0.025 (5)0.057 (8)0.014 (4)0.018 (5)0.015 (5)
C130.059 (8)0.048 (8)0.108 (13)0.045 (7)0.056 (9)0.049 (8)
C140.061 (9)0.052 (8)0.100 (13)0.043 (7)0.051 (9)0.048 (9)
C150.025 (5)0.020 (5)0.054 (7)0.001 (4)0.004 (5)0.004 (5)
C160.098 (13)0.035 (7)0.066 (10)0.017 (8)0.056 (10)0.003 (7)
O10.031 (4)0.057 (5)0.050 (5)0.029 (4)0.012 (4)0.031 (4)
O20.037 (4)0.030 (4)0.051 (5)0.024 (3)0.018 (4)0.012 (4)
O30.029 (4)0.029 (4)0.034 (4)0.016 (3)0.007 (3)0.006 (3)
O40.029 (4)0.025 (3)0.034 (4)0.013 (3)0.006 (3)0.007 (3)
O50.031 (4)0.023 (4)0.073 (7)0.010 (3)0.002 (4)0.010 (4)
Geometric parameters (Å, º) top
Cd1—N12.258 (7)N11—C81.386 (11)
Cd1—O42.299 (7)N11—H11A0.8600
Cd1—N3i2.307 (8)N12—C141.312 (15)
Cd1—N6ii2.347 (8)N12—C121.326 (13)
Cd1—N122.352 (8)C2—O11.278 (13)
Cd1—O32.361 (7)C2—C31.517 (13)
Cd2—N7iii2.273 (8)C3—C41.380 (16)
Cd2—N10iv2.283 (8)C3—C71.391 (15)
Cd2—O1i2.284 (8)C4—C51.377 (15)
Cd2—N4i2.302 (7)C4—H40.9300
Cd2—O42.378 (7)C5—H50.9300
Cd2—O2iii2.445 (7)C6—C71.385 (15)
Cd2—O52.575 (9)C6—H60.9300
N1—N21.350 (10)C7—H70.9300
N1—C11.359 (11)C9—O21.236 (12)
N2—N31.294 (11)C9—C101.507 (13)
N3—N41.354 (10)C10—C131.368 (15)
N3—Cd1v2.307 (8)C10—C111.389 (13)
N4—C11.343 (12)C11—C121.377 (14)
N4—Cd2v2.302 (7)C11—H110.9300
N5—C21.314 (12)C12—H120.9300
N5—C11.376 (12)C13—C141.399 (16)
N5—H5A0.8600C13—H130.9300
N6—C61.308 (15)C14—H140.9300
N6—C51.348 (13)C15—O41.201 (14)
N6—Cd1vi2.347 (8)C15—O51.290 (13)
N7—C81.324 (11)C15—C161.525 (18)
N7—N81.349 (11)C16—H16A0.9600
N7—Cd2vii2.273 (8)C16—H16B0.9600
N8—N91.301 (12)C16—H16C0.9600
N9—N101.366 (10)O1—Cd2v2.284 (8)
N10—C81.336 (12)O2—Cd2vii2.445 (7)
N10—Cd2viii2.283 (8)OW2—OW31.54 (7)
N11—C91.325 (13)O3—H30.841 (15)
N1—Cd1—O4100.6 (3)C8—N11—H11A116.1
N1—Cd1—N3i168.2 (3)C14—N12—C12116.2 (9)
O4—Cd1—N3i83.5 (3)C14—N12—Cd1116.1 (7)
N1—Cd1—N6ii101.5 (3)C12—N12—Cd1127.7 (7)
O4—Cd1—N6ii86.5 (3)N4—C1—N1109.8 (8)
N3i—Cd1—N6ii89.7 (3)N4—C1—N5129.1 (8)
N1—Cd1—N1285.8 (3)N1—C1—N5121.2 (8)
O4—Cd1—N12173.6 (3)O1—C2—N5129.3 (10)
N3i—Cd1—N1290.2 (3)O1—C2—C3114.0 (8)
N6ii—Cd1—N1292.2 (3)N5—C2—C3116.6 (9)
N1—Cd1—O382.0 (3)C4—C3—C7118.3 (10)
O4—Cd1—O385.7 (3)C4—C3—C2122.5 (10)
N3i—Cd1—O387.3 (3)C7—C3—C2119.1 (9)
N6ii—Cd1—O3171.9 (3)C5—C4—C3119.0 (11)
N12—Cd1—O395.3 (3)C5—C4—H4120.5
N7iii—Cd2—N10iv163.2 (3)C3—C4—H4120.5
N7iii—Cd2—O1i90.1 (3)N6—C5—C4123.5 (11)
N10iv—Cd2—O1i90.2 (3)N6—C5—H5118.2
N7iii—Cd2—N4i97.9 (3)C4—C5—H5118.2
N10iv—Cd2—N4i98.3 (3)N6—C6—C7125.6 (10)
O1i—Cd2—N4i75.2 (3)N6—C6—H6117.2
N7iii—Cd2—O492.2 (3)C7—C6—H6117.2
N10iv—Cd2—O493.5 (3)C6—C7—C3117.4 (11)
O1i—Cd2—O4158.7 (3)C6—C7—H7121.3
N4i—Cd2—O483.5 (3)C3—C7—H7121.3
N7iii—Cd2—O2iii75.6 (3)N7—C8—N10111.7 (8)
N10iv—Cd2—O2iii88.0 (3)N7—C8—N11127.2 (9)
O1i—Cd2—O2iii78.8 (3)N10—C8—N11121.0 (8)
N4i—Cd2—O2iii153.2 (3)O2—C9—N11124.5 (9)
O4—Cd2—O2iii122.3 (3)O2—C9—C10119.7 (9)
N7iii—Cd2—O590.0 (3)N11—C9—C10115.8 (9)
N10iv—Cd2—O581.3 (3)C13—C10—C11117.9 (9)
O1i—Cd2—O5149.5 (3)C13—C10—C9123.1 (9)
N4i—Cd2—O5134.9 (3)C11—C10—C9119.0 (9)
O4—Cd2—O551.8 (2)C12—C11—C10118.0 (9)
O2iii—Cd2—O571.6 (3)C12—C11—H11121.0
N2—N1—C1105.9 (7)C10—C11—H11121.0
N2—N1—Cd1117.1 (5)N12—C12—C11125.0 (10)
C1—N1—Cd1137.0 (6)N12—C12—H12117.5
N3—N2—N1108.5 (7)C11—C12—H12117.5
N2—N3—N4111.1 (7)C10—C13—C14118.9 (11)
N2—N3—Cd1v122.9 (6)C10—C13—H13120.5
N4—N3—Cd1v125.8 (6)C14—C13—H13120.5
C1—N4—N3104.6 (7)N12—C14—C13123.8 (11)
C1—N4—Cd2v129.4 (6)N12—C14—H14118.1
N3—N4—Cd2v124.4 (6)C13—C14—H14118.1
C2—N5—C1120.9 (9)O4—C15—O5121.2 (11)
C2—N5—H5A119.5O4—C15—C16120.6 (11)
C1—N5—H5A119.5O5—C15—C16118.2 (12)
C6—N6—C5116.1 (9)C15—C16—H16A109.5
C6—N6—Cd1vi125.7 (7)C15—C16—H16B109.5
C5—N6—Cd1vi118.2 (7)H16A—C16—H16B109.5
C8—N7—N8104.9 (8)C15—C16—H16C109.5
C8—N7—Cd2vii130.2 (6)H16A—C16—H16C109.5
N8—N7—Cd2vii122.8 (6)H16B—C16—H16C109.5
N9—N8—N7110.3 (7)C2—O1—Cd2v134.5 (6)
N8—N9—N10108.5 (8)C9—O2—Cd2vii132.5 (7)
C8—N10—N9104.7 (7)Cd1—O3—H3117 (9)
C8—N10—Cd2viii132.8 (6)C15—O4—Cd1140.7 (7)
N9—N10—Cd2viii122.2 (6)C15—O4—Cd299.3 (7)
C9—N11—C8127.8 (9)Cd1—O4—Cd2120.0 (3)
C9—N11—H11A116.1C15—O5—Cd287.7 (7)
Symmetry codes: (i) y1, x+y, z1/6; (ii) xy, x, z+1/6; (iii) x, y1, z; (iv) xy+1, x, z+1/6; (v) xy+1, x+1, z+1/6; (vi) y, x+y, z1/6; (vii) x, y+1, z; (viii) y, x+y+1, z1/6.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N5—H5A···O30.862.132.868 (11)144
N11—H11A···O5viii0.862.032.814 (11)151
N11—H11A···O2i0.862.643.146 (13)119
O3—H3···N8iii0.84 (7)2.11 (6)2.955 (11)179 (13)
Symmetry codes: (i) y1, x+y, z1/6; (iii) x, y1, z; (viii) y, x+y+1, z1/6.
 

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