Making an order: the concerted alignment of [MOF5]2− (M = Nb and Ta) dipolar anions in one-dimensional coordination chains sustained by tris­(3,4,5-trimethyl-1H-pyrazole)­copper(II)

Sharko, A.V.; Erhart, O.; Krautscheid, H.; Domasevitch, K.V.

doi:10.1107/S2053229618009853

Making an order: the concerted alignment of [MOF₅]²⁻ (M = Nb and Ta) dipolar anions in one-dimensional coordination chains sustained by tris(3,4,5-trimethyl-1H-pyrazole)copper(II)

A. V. Sharko, O. Erhart, H. Krautscheid and K. V. Domasevitch

Electronic distortions, which are inherent in the oxide fluoride anions [MOF₅]²⁻ (M = Nb and Ta), provide an origin of polar molecular arrangements for the development of new polar second-harmonic-generating, piezo-, pyro- and ferroelectric materials. It is still a challenge to expand this approach to the realm of metal–organic polymers, while insufficient control over the environment of the [MOF₅]²⁻ units results in their orientational disorder and loss of polarity. The structures of catena-poly[[tris(3,4,5-trimethyl-1H-pyrazole-κN²)copper(II)]-μ-oxido-[tetrafluoridoniobium(V)]-μ-fluorido], [CuNbF₅O(C₆H₁₀N₂)₃]_n, (I), and its isostructural pentafluoridooxidotantalate(V) analogue, catena-poly[[tris(3,4,5-trimethyl-1H-pyrazole-κN²)copper(II)]-μ-oxido-[tetrafluoridotantalum(V)]-μ-fluorido], [CuTaF₅O(C₆H₁₀N₂)₃]_n, (II), are the first examples of the strict orientational order of [MOF₅]²⁻ (M = Nb and Ta) in one-dimensional coordination chains. A primary factor for the exact discrimination of one orientation of the anion over the other is strong and shape-selective multiple interactions of [MOF₅]²⁻ with the inherently acentric CuL₃²⁺ platform, with a set of two coordination and three N—H

F hydrogen bonds. In (I) and (II), the Cu²⁺ ions exhibit distorted square-pyramidal fivefold coordination formed by three pyrazole N atoms and the oxide O atom, defining the equatorial plane, and the anionic bridging F atom (which is trans with respect to the M—O bond) residing in the apical position. The inorganic bridges connect CuL₃²⁺ moieties into polar zigzag chains; the bulk polarity of the structure is eliminated by an antiparallel alignment of the individual chains. These chains are further connected through C—H

F hydrogen bonding and very weak C—H

π interactions of the organic ligands.

Keywords: pentafluoridooxidoniobate(V); pentafluoridooxidotantalate(V); orientational order; pyrazole; crystal structure; hydrogen bonding; electronic distortion; coordination polymers.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618009853/qf3015sup1.cif Contains datablocks global, I, II
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618009853/qf3015Isup2.hkl Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618009853/qf3015IIsup3.hkl Contains datablock II
	Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618009853/qf3015sup4.pdf TGA curves, PXRD patterns and IR spectra

CCDC references: 1854768; 1854767

Computing details top

For both structures, data collection: IPDS Software (Stoe & Cie, 2000); cell refinement: IPDS Software (Stoe & Cie, 2000); data reduction: IPDS Software (Stoe & Cie, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: WinGX (Farrugia, 2012).

\ catena-Poly[[tris(3,4,5-trimethyl-1H-pyrazole-κN²)\ copper(II)]-µ-oxido-[tetrafluoridoniobium(V)]-µ-fluorido] (I) top

Crystal data top

[CuNbF₅O(C₆H₁₀N₂)₃]	F(000) = 1212
M_r = 597.93	D_x = 1.616 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 9.3311 (4) Å	Cell parameters from 8000 reflections
b = 13.2097 (5) Å	θ = 2.6–27.9°
c = 19.9741 (9) Å	µ = 1.39 mm⁻¹
β = 93.275 (5)°	T = 213 K
V = 2458.01 (18) Å³	Prism, blue-green
Z = 4	0.18 × 0.14 × 0.12 mm

Data collection top

Stoe image plate diffraction system diffractometer	3683 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.045
φ oscillation scans	θ_max = 27.9°, θ_min = 2.6°
Absorption correction: numerical [X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]	h = −11→12
T_min = 0.742, T_max = 0.789	k = −17→17
20504 measured reflections	l = −26→26
5875 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.025	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.048	H-atom parameters constrained
S = 0.81	w = 1/[σ²(F_o²) + (0.0156P)²] where P = (F_o² + 2F_c²)/3
5875 reflections	(Δ/σ)_max = 0.001
298 parameters	Δρ_max = 0.42 e Å⁻³
0 restraints	Δρ_min = −0.58 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
Nb1	−0.01003 (2)	0.55369 (2)	0.28466 (2)	0.02110 (6)
Cu1	−0.05515 (3)	0.29853 (2)	0.35415 (2)	0.01811 (7)
O1	−0.02317 (16)	0.44027 (13)	0.32895 (8)	0.0287 (4)
F1	0.01511 (14)	0.68153 (10)	0.22280 (7)	0.0266 (3)
F2	0.17511 (14)	0.59753 (11)	0.32193 (7)	0.0338 (4)
F3	0.08481 (15)	0.49216 (11)	0.21034 (7)	0.0360 (4)
F4	−0.18979 (13)	0.54624 (11)	0.23210 (7)	0.0336 (4)
F5	−0.10042 (15)	0.64102 (12)	0.34505 (7)	0.0370 (4)
N1	−0.25274 (19)	0.31105 (15)	0.31201 (10)	0.0214 (4)
N2	−0.2982 (2)	0.25001 (16)	0.26095 (10)	0.0275 (5)
H2	−0.2478	0.2010	0.2452	0.033*
N3	−0.11373 (19)	0.19313 (15)	0.42090 (10)	0.0218 (4)
N4	−0.1383 (2)	0.09488 (16)	0.40436 (10)	0.0262 (5)
H4	−0.1314	0.0702	0.3643	0.031*
N5	0.15083 (19)	0.28444 (15)	0.38533 (9)	0.0217 (4)
N6	0.22811 (19)	0.20595 (16)	0.36390 (10)	0.0240 (5)
H6	0.1977	0.1639	0.3327	0.029*
C1	−0.3614 (2)	0.37535 (18)	0.32103 (12)	0.0234 (5)
C2	−0.4759 (2)	0.3550 (2)	0.27476 (13)	0.0277 (6)
C3	−0.4325 (3)	0.2750 (2)	0.23748 (13)	0.0312 (6)
C4	−0.3505 (3)	0.4559 (2)	0.37347 (14)	0.0366 (6)
H4A	−0.2806	0.4359	0.4088	0.055*
H4B	−0.4433	0.4653	0.3921	0.055*
H4C	−0.3204	0.5188	0.3536	0.055*
C5	−0.6156 (3)	0.4094 (2)	0.26729 (15)	0.0436 (8)
H5A	−0.6059	0.4680	0.2386	0.065*
H5B	−0.6437	0.4313	0.3110	0.065*
H5C	−0.6883	0.3645	0.2474	0.065*
C6	−0.5074 (3)	0.2175 (3)	0.18131 (16)	0.0611 (10)
H6A	−0.5848	0.1780	0.1985	0.092*
H6B	−0.4397	0.1725	0.1612	0.092*
H6C	−0.5463	0.2646	0.1477	0.092*
C7	−0.1364 (2)	0.1997 (2)	0.48607 (12)	0.0248 (5)
C8	−0.1748 (3)	0.1048 (2)	0.51116 (13)	0.0321 (7)
C9	−0.1747 (2)	0.0404 (2)	0.45774 (14)	0.0299 (6)
C10	−0.1186 (3)	0.2972 (2)	0.52358 (13)	0.0389 (7)
H10A	−0.0334	0.2937	0.5537	0.058*
H10B	−0.2021	0.3088	0.5494	0.058*
H10C	−0.1088	0.3523	0.4921	0.058*
C11	−0.2047 (3)	0.0810 (3)	0.58272 (14)	0.0579 (9)
H11A	−0.3004	0.1040	0.5917	0.087*
H11B	−0.1348	0.1152	0.6126	0.087*
H11C	−0.1980	0.0085	0.5899	0.087*
C12	−0.2068 (3)	−0.0710 (2)	0.45176 (16)	0.0495 (8)
H12A	−0.1537	−0.1072	0.4874	0.074*
H12B	−0.1785	−0.0954	0.4087	0.074*
H12C	−0.3088	−0.0820	0.4553	0.074*
C13	0.2344 (3)	0.33045 (19)	0.43324 (12)	0.0259 (6)
C14	0.3650 (2)	0.2783 (2)	0.44213 (12)	0.0289 (6)
C15	0.3578 (2)	0.2004 (2)	0.39649 (13)	0.0287 (6)
C16	0.1900 (3)	0.4242 (2)	0.46736 (15)	0.0448 (8)
H16A	0.0977	0.4465	0.4479	0.067*
H16B	0.2610	0.4767	0.4617	0.067*
H16C	0.1823	0.4108	0.5148	0.067*
C17	0.4868 (3)	0.3000 (3)	0.49242 (15)	0.0564 (9)
H17A	0.5018	0.2422	0.5219	0.085*
H17B	0.4638	0.3590	0.5187	0.085*
H17C	0.5734	0.3129	0.4692	0.085*
C18	0.4664 (3)	0.1224 (2)	0.37989 (15)	0.0429 (8)
H18A	0.4265	0.0789	0.3444	0.064*
H18B	0.4915	0.0820	0.4194	0.064*
H18C	0.5517	0.1557	0.3651	0.064*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nb1	0.02041 (10)	0.01872 (11)	0.02379 (12)	−0.00274 (10)	−0.00198 (8)	0.00594 (12)
Cu1	0.01638 (14)	0.01636 (15)	0.02126 (15)	0.00006 (12)	−0.00182 (11)	0.00246 (14)
O1	0.0257 (8)	0.0248 (10)	0.0349 (10)	−0.0038 (8)	−0.0040 (7)	0.0109 (9)
F1	0.0254 (7)	0.0227 (7)	0.0310 (8)	−0.0036 (6)	−0.0032 (6)	0.0105 (7)
F2	0.0261 (7)	0.0333 (8)	0.0407 (9)	−0.0091 (6)	−0.0104 (6)	0.0100 (7)
F3	0.0412 (9)	0.0299 (9)	0.0376 (9)	0.0087 (7)	0.0079 (7)	0.0043 (7)
F4	0.0265 (7)	0.0347 (9)	0.0383 (8)	−0.0088 (7)	−0.0102 (6)	0.0100 (8)
F5	0.0409 (9)	0.0352 (9)	0.0352 (9)	0.0020 (7)	0.0052 (7)	−0.0024 (8)
N1	0.0190 (10)	0.0214 (11)	0.0234 (11)	0.0024 (8)	−0.0028 (8)	−0.0006 (9)
N2	0.0228 (11)	0.0275 (12)	0.0314 (12)	0.0070 (9)	−0.0043 (9)	−0.0090 (10)
N3	0.0230 (10)	0.0200 (11)	0.0221 (11)	0.0000 (9)	−0.0010 (8)	0.0038 (10)
N4	0.0266 (11)	0.0210 (11)	0.0314 (12)	−0.0008 (9)	0.0040 (9)	0.0015 (10)
N5	0.0193 (10)	0.0209 (11)	0.0244 (11)	0.0002 (9)	−0.0027 (8)	−0.0020 (10)
N6	0.0205 (10)	0.0227 (11)	0.0284 (11)	0.0009 (9)	−0.0028 (8)	−0.0034 (10)
C1	0.0221 (12)	0.0210 (14)	0.0275 (14)	0.0040 (10)	0.0041 (10)	0.0027 (12)
C2	0.0206 (13)	0.0313 (15)	0.0310 (15)	0.0047 (11)	−0.0001 (11)	0.0068 (13)
C3	0.0234 (13)	0.0403 (17)	0.0289 (15)	0.0031 (12)	−0.0068 (11)	−0.0008 (13)
C4	0.0322 (14)	0.0322 (16)	0.0459 (17)	0.0068 (13)	0.0051 (12)	−0.0055 (15)
C5	0.0244 (14)	0.0499 (19)	0.056 (2)	0.0113 (13)	−0.0008 (13)	0.0049 (16)
C6	0.0423 (18)	0.079 (3)	0.059 (2)	0.0125 (18)	−0.0210 (15)	−0.025 (2)
C7	0.0227 (12)	0.0289 (14)	0.0226 (13)	0.0033 (11)	−0.0011 (10)	0.0032 (13)
C8	0.0276 (14)	0.0398 (17)	0.0294 (15)	0.0020 (12)	0.0040 (11)	0.0162 (14)
C9	0.0244 (13)	0.0252 (15)	0.0404 (16)	0.0004 (11)	0.0046 (11)	0.0135 (14)
C10	0.0389 (15)	0.0475 (18)	0.0298 (15)	0.0012 (14)	−0.0008 (12)	−0.0079 (15)
C11	0.068 (2)	0.071 (3)	0.0361 (18)	−0.0089 (19)	0.0100 (16)	0.0202 (18)
C12	0.0498 (18)	0.0340 (19)	0.065 (2)	−0.0083 (14)	0.0069 (15)	0.0133 (16)
C13	0.0291 (14)	0.0266 (15)	0.0214 (13)	−0.0093 (11)	−0.0021 (11)	0.0015 (11)
C14	0.0206 (13)	0.0405 (17)	0.0247 (14)	−0.0080 (11)	−0.0068 (10)	0.0075 (13)
C15	0.0193 (12)	0.0311 (15)	0.0354 (15)	−0.0014 (11)	−0.0019 (10)	0.0125 (14)
C16	0.0497 (18)	0.039 (2)	0.0448 (18)	−0.0082 (14)	−0.0029 (14)	−0.0157 (15)
C17	0.0402 (17)	0.079 (2)	0.0471 (19)	−0.0168 (17)	−0.0203 (14)	0.0079 (19)
C18	0.0251 (14)	0.0443 (19)	0.059 (2)	0.0084 (13)	0.0028 (13)	0.0090 (16)

Geometric parameters (Å, º) top

Nb1—O1	1.7479 (17)	C5—H5B	0.9700
Nb1—F5	1.9008 (15)	C5—H5C	0.9700
Nb1—F4	1.9298 (12)	C6—H6A	0.9700
Nb1—F2	1.9306 (13)	C6—H6B	0.9700
Nb1—F3	1.9487 (15)	C6—H6C	0.9700
Nb1—F1	2.1134 (13)	C7—C8	1.404 (4)
Cu1—O1	1.9660 (17)	C7—C10	1.494 (4)
Cu1—N1	1.9895 (18)	C8—C9	1.365 (4)
Cu1—N5	1.9950 (18)	C8—C11	1.505 (4)
Cu1—N3	2.0244 (19)	C9—C12	1.505 (4)
Cu1—F1ⁱ	2.2262 (13)	C10—H10A	0.9700
F1—Cu1ⁱⁱ	2.2262 (13)	C10—H10B	0.9700
N1—C1	1.342 (3)	C10—H10C	0.9700
N1—N2	1.349 (3)	C11—H11A	0.9700
N2—C3	1.353 (3)	C11—H11B	0.9700
N2—H2	0.8700	C11—H11C	0.9700
N3—C7	1.334 (3)	C12—H12A	0.9700
N3—N4	1.356 (3)	C12—H12B	0.9700
N4—C9	1.346 (3)	C12—H12C	0.9700
N4—H4	0.8700	C13—C14	1.402 (3)
N5—C13	1.345 (3)	C13—C16	1.484 (4)
N5—N6	1.347 (3)	C14—C15	1.374 (4)
N6—C15	1.343 (3)	C14—C17	1.500 (3)
N6—H6	0.8700	C15—C18	1.495 (4)
C1—C2	1.398 (3)	C16—H16A	0.9700
C1—C4	1.493 (3)	C16—H16B	0.9700
C2—C3	1.367 (4)	C16—H16C	0.9700
C2—C5	1.489 (3)	C17—H17A	0.9700
C3—C6	1.495 (4)	C17—H17B	0.9700
C4—H4A	0.9700	C17—H17C	0.9700
C4—H4B	0.9700	C18—H18A	0.9700
C4—H4C	0.9700	C18—H18B	0.9700
C5—H5A	0.9700	C18—H18C	0.9700

O1—Nb1—F5	98.78 (7)	C2—C5—H5C	109.5
O1—Nb1—F4	98.49 (7)	H5A—C5—H5C	109.5
F5—Nb1—F4	88.44 (6)	H5B—C5—H5C	109.5
O1—Nb1—F2	98.57 (6)	C3—C6—H6A	109.5
F5—Nb1—F2	89.59 (6)	C3—C6—H6B	109.5
F4—Nb1—F2	162.92 (6)	H6A—C6—H6B	109.5
O1—Nb1—F3	94.36 (7)	C3—C6—H6C	109.5
F5—Nb1—F3	166.85 (6)	H6A—C6—H6C	109.5
F4—Nb1—F3	89.01 (6)	H6B—C6—H6C	109.5
F2—Nb1—F3	89.06 (6)	N3—C7—C8	110.4 (2)
O1—Nb1—F1	173.83 (7)	N3—C7—C10	121.8 (2)
F5—Nb1—F1	87.37 (6)	C8—C7—C10	127.8 (2)
F4—Nb1—F1	81.07 (5)	C9—C8—C7	105.4 (2)
F2—Nb1—F1	81.90 (6)	C9—C8—C11	128.3 (3)
F3—Nb1—F1	79.48 (6)	C7—C8—C11	126.2 (3)
O1—Cu1—N1	87.89 (7)	N4—C9—C8	107.3 (2)
O1—Cu1—N5	90.64 (7)	N4—C9—C12	121.2 (3)
N1—Cu1—N5	173.17 (8)	C8—C9—C12	131.5 (2)
O1—Cu1—N3	150.96 (8)	C7—C10—H10A	109.5
N1—Cu1—N3	93.28 (8)	C7—C10—H10B	109.5
N5—Cu1—N3	91.25 (8)	H10A—C10—H10B	109.5
O1—Cu1—F1ⁱ	116.78 (6)	C7—C10—H10C	109.5
N1—Cu1—F1ⁱ	87.34 (7)	H10A—C10—H10C	109.5
N5—Cu1—F1ⁱ	87.37 (7)	H10B—C10—H10C	109.5
N3—Cu1—F1ⁱ	92.26 (7)	C8—C11—H11A	109.5
Nb1—O1—Cu1	164.16 (10)	C8—C11—H11B	109.5
Nb1—F1—Cu1ⁱⁱ	170.74 (7)	H11A—C11—H11B	109.5
C1—N1—N2	105.81 (18)	C8—C11—H11C	109.5
C1—N1—Cu1	133.19 (17)	H11A—C11—H11C	109.5
N2—N1—Cu1	120.92 (14)	H11B—C11—H11C	109.5
N1—N2—C3	111.2 (2)	C9—C12—H12A	109.5
N1—N2—H2	124.4	C9—C12—H12B	109.5
C3—N2—H2	124.4	H12A—C12—H12B	109.5
C7—N3—N4	105.4 (2)	C9—C12—H12C	109.5
C7—N3—Cu1	131.45 (17)	H12A—C12—H12C	109.5
N4—N3—Cu1	123.11 (15)	H12B—C12—H12C	109.5
C9—N4—N3	111.5 (2)	N5—C13—C14	109.4 (2)
C9—N4—H4	124.3	N5—C13—C16	122.6 (2)
N3—N4—H4	124.3	C14—C13—C16	128.0 (2)
C13—N5—N6	105.96 (18)	C15—C14—C13	106.0 (2)
C13—N5—Cu1	133.56 (17)	C15—C14—C17	126.4 (3)
N6—N5—Cu1	119.77 (14)	C13—C14—C17	127.6 (3)
C15—N6—N5	111.9 (2)	N6—C15—C14	106.8 (2)
C15—N6—H6	124.1	N6—C15—C18	122.2 (2)
N5—N6—H6	124.1	C14—C15—C18	130.9 (2)
N1—C1—C2	110.1 (2)	C13—C16—H16A	109.5
N1—C1—C4	121.6 (2)	C13—C16—H16B	109.5
C2—C1—C4	128.3 (2)	H16A—C16—H16B	109.5
C3—C2—C1	105.7 (2)	C13—C16—H16C	109.5
C3—C2—C5	127.1 (2)	H16A—C16—H16C	109.5
C1—C2—C5	127.2 (2)	H16B—C16—H16C	109.5
N2—C3—C2	107.3 (2)	C14—C17—H17A	109.5
N2—C3—C6	121.4 (2)	C14—C17—H17B	109.5
C2—C3—C6	131.4 (2)	H17A—C17—H17B	109.5
C1—C4—H4A	109.5	C14—C17—H17C	109.5
C1—C4—H4B	109.5	H17A—C17—H17C	109.5
H4A—C4—H4B	109.5	H17B—C17—H17C	109.5
C1—C4—H4C	109.5	C15—C18—H18A	109.5
H4A—C4—H4C	109.5	C15—C18—H18B	109.5
H4B—C4—H4C	109.5	H18A—C18—H18B	109.5
C2—C5—H5A	109.5	C15—C18—H18C	109.5
C2—C5—H5B	109.5	H18A—C18—H18C	109.5
H5A—C5—H5B	109.5	H18B—C18—H18C	109.5

F5—Nb1—O1—Cu1	134.6 (3)	N4—N3—C7—C10	179.4 (2)
F4—Nb1—O1—Cu1	44.9 (4)	Cu1—N3—C7—C10	−0.5 (3)
F2—Nb1—O1—Cu1	−134.5 (3)	N3—C7—C8—C9	−0.2 (3)
F3—Nb1—O1—Cu1	−44.8 (4)	C10—C7—C8—C9	−179.2 (2)
C1—N1—N2—C3	0.4 (3)	N3—C7—C8—C11	178.1 (2)
Cu1—N1—N2—C3	−176.64 (16)	C10—C7—C8—C11	−0.9 (4)
C7—N3—N4—C9	−0.4 (2)	N3—N4—C9—C8	0.3 (3)
Cu1—N3—N4—C9	179.55 (15)	N3—N4—C9—C12	−179.9 (2)
C13—N5—N6—C15	0.0 (3)	C7—C8—C9—N4	−0.1 (3)
Cu1—N5—N6—C15	−171.60 (16)	C11—C8—C9—N4	−178.3 (3)
N2—N1—C1—C2	−0.5 (3)	C7—C8—C9—C12	−179.9 (3)
Cu1—N1—C1—C2	176.02 (17)	C11—C8—C9—C12	1.8 (5)
N2—N1—C1—C4	−179.5 (2)	N6—N5—C13—C14	−0.8 (3)
Cu1—N1—C1—C4	−3.0 (4)	Cu1—N5—C13—C14	169.10 (17)
N1—C1—C2—C3	0.4 (3)	N6—N5—C13—C16	177.0 (2)
C4—C1—C2—C3	179.3 (3)	Cu1—N5—C13—C16	−13.1 (4)
N1—C1—C2—C5	−179.2 (2)	N5—C13—C14—C15	1.3 (3)
C4—C1—C2—C5	−0.4 (4)	C16—C13—C14—C15	−176.3 (3)
N1—N2—C3—C2	−0.1 (3)	N5—C13—C14—C17	−176.8 (2)
N1—N2—C3—C6	−179.2 (3)	C16—C13—C14—C17	5.5 (4)
C1—C2—C3—N2	−0.2 (3)	N5—N6—C15—C14	0.8 (3)
C5—C2—C3—N2	179.5 (2)	N5—N6—C15—C18	−177.4 (2)
C1—C2—C3—C6	178.8 (3)	C13—C14—C15—N6	−1.3 (3)
C5—C2—C3—C6	−1.5 (5)	C17—C14—C15—N6	176.9 (2)
N4—N3—C7—C8	0.4 (2)	C13—C14—C15—C18	176.7 (3)
Cu1—N3—C7—C8	−179.59 (16)	C17—C14—C15—C18	−5.1 (5)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2···F2ⁱ	0.87	2.06	2.887 (3)	159
N4—H4···F3ⁱ	0.87	1.88	2.733 (3)	165
N6—H6···F4ⁱ	0.87	2.02	2.860 (2)	161
C4—H4C···F5	0.97	2.62	3.449 (3)	143
C10—H10A···F5ⁱⁱⁱ	0.97	2.47	3.334 (3)	148

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

\ catena-Poly[[tris(3,4,5-trimethyl-1H-pyrazole-κN²)\ copper(II)]-µ-oxido-[tetrafluoridotantalum(V)]-µ-fluorido] (II) top

Crystal data top

[CuTaF₅O(C₆H₁₀N₂)₃]	F(000) = 1340
M_r = 685.97	D_x = 1.858 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 9.3367 (3) Å	Cell parameters from 8000 reflections
b = 13.1541 (6) Å	θ = 2.6–27.9°
c = 20.0036 (5) Å	µ = 5.38 mm⁻¹
β = 93.232 (3)°	T = 213 K
V = 2452.85 (15) Å³	Prism, blue
Z = 4	0.20 × 0.16 × 0.10 mm

Data collection top

Stoe image plate diffraction system diffractometer	4236 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.056
φ oscillation scans	θ_max = 27.9°, θ_min = 2.6°
Absorption correction: numerical [X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]	h = −11→12
T_min = 0.361, T_max = 0.547	k = −17→17
20527 measured reflections	l = −25→24
5760 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.024	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.052	H-atom parameters constrained
S = 0.84	w = 1/[σ²(F_o²) + (0.0237P)²] where P = (F_o² + 2F_c²)/3
5760 reflections	(Δ/σ)_max = 0.003
298 parameters	Δρ_max = 1.38 e Å⁻³
0 restraints	Δρ_min = −0.92 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ta1	−0.01099 (2)	0.55499 (2)	0.28505 (2)	0.02515 (5)
Cu1	−0.05578 (5)	0.30148 (3)	0.35545 (2)	0.02243 (9)
O1	−0.0249 (3)	0.44084 (17)	0.33123 (13)	0.0342 (6)
F1	0.0140 (2)	0.68133 (13)	0.22341 (11)	0.0327 (5)
F2	0.1738 (2)	0.59924 (15)	0.32167 (12)	0.0379 (5)
F3	0.0838 (3)	0.49229 (15)	0.21171 (12)	0.0407 (6)
F4	−0.1896 (2)	0.54658 (15)	0.23248 (11)	0.0380 (5)
F5	−0.1027 (3)	0.64379 (16)	0.34469 (12)	0.0420 (6)
N1	−0.2530 (3)	0.31190 (19)	0.31305 (15)	0.0264 (7)
N2	−0.2979 (4)	0.2513 (2)	0.26134 (16)	0.0329 (7)
H2	−0.2468	0.2027	0.2453	0.040*
N3	−0.1136 (3)	0.19329 (19)	0.42046 (15)	0.0262 (7)
N4	−0.1384 (3)	0.0949 (2)	0.40310 (16)	0.0301 (7)
H4	−0.1321	0.0707	0.3629	0.036*
N5	0.1501 (3)	0.28565 (19)	0.38600 (15)	0.0260 (6)
N6	0.2277 (3)	0.2068 (2)	0.36442 (16)	0.0291 (7)
H6	0.1974	0.1647	0.3332	0.035*
C1	−0.3620 (4)	0.3757 (2)	0.32148 (19)	0.0269 (8)
C2	−0.4755 (4)	0.3556 (3)	0.2753 (2)	0.0322 (8)
C3	−0.4308 (4)	0.2753 (3)	0.2379 (2)	0.0361 (9)
C4	−0.3525 (5)	0.4564 (3)	0.3736 (2)	0.0410 (10)
H4A	−0.2799	0.4381	0.4081	0.062*
H4B	−0.4445	0.4634	0.3933	0.062*
H4C	−0.3268	0.5204	0.3533	0.062*
C5	−0.6164 (5)	0.4098 (3)	0.2677 (2)	0.0491 (11)
H5A	−0.6052	0.4716	0.2420	0.074*
H5B	−0.6486	0.4269	0.3116	0.074*
H5C	−0.6867	0.3662	0.2445	0.074*
C6	−0.5063 (6)	0.2184 (4)	0.1816 (3)	0.0678 (16)
H6A	−0.5830	0.1780	0.1987	0.102*
H6B	−0.4387	0.1741	0.1608	0.102*
H6C	−0.5462	0.2663	0.1487	0.102*
C7	−0.1353 (4)	0.1990 (3)	0.48491 (19)	0.0297 (8)
C8	−0.1734 (5)	0.1032 (3)	0.5104 (2)	0.0375 (9)
C9	−0.1741 (4)	0.0398 (3)	0.4564 (2)	0.0373 (9)
C10	−0.1176 (5)	0.2963 (3)	0.5228 (2)	0.0448 (11)
H10A	−0.0265	0.2958	0.5486	0.067*
H10B	−0.1951	0.3035	0.5528	0.067*
H10C	−0.1197	0.3528	0.4916	0.067*
C11	−0.2041 (6)	0.0790 (4)	0.5812 (2)	0.0633 (15)
H11A	−0.3029	0.0962	0.5888	0.095*
H11B	−0.1405	0.1181	0.6113	0.095*
H11C	−0.1888	0.0070	0.5893	0.095*
C12	−0.2071 (6)	−0.0716 (3)	0.4494 (3)	0.0551 (13)
H12A	−0.1702	−0.1072	0.4892	0.083*
H12B	−0.1624	−0.0984	0.4105	0.083*
H12C	−0.3102	−0.0811	0.4440	0.083*
C13	0.2347 (4)	0.3303 (3)	0.4336 (2)	0.0334 (9)
C14	0.3635 (4)	0.2787 (3)	0.4424 (2)	0.0348 (9)
C15	0.3565 (4)	0.2011 (3)	0.3966 (2)	0.0330 (9)
C16	0.1892 (5)	0.4250 (3)	0.4686 (2)	0.0507 (12)
H16A	0.0994	0.4494	0.4477	0.076*
H16B	0.2623	0.4769	0.4653	0.076*
H16C	0.1766	0.4100	0.5154	0.076*
C17	0.4866 (5)	0.2997 (4)	0.4929 (3)	0.0622 (14)
H17A	0.4849	0.2508	0.5291	0.093*
H17B	0.4773	0.3678	0.5107	0.093*
H17C	0.5767	0.2940	0.4712	0.093*
C18	0.4665 (5)	0.1228 (3)	0.3803 (3)	0.0493 (12)
H18A	0.4269	0.0783	0.3453	0.074*
H18B	0.4924	0.0831	0.4200	0.074*
H18C	0.5511	0.1565	0.3651	0.074*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ta1	0.02802 (8)	0.02028 (6)	0.02680 (8)	−0.00233 (7)	−0.00164 (5)	0.00654 (6)
Cu1	0.0242 (2)	0.01817 (16)	0.0246 (2)	−0.00010 (16)	−0.00177 (17)	0.00329 (15)
O1	0.0369 (15)	0.0234 (11)	0.0416 (16)	−0.0039 (11)	−0.0034 (12)	0.0128 (11)
F1	0.0347 (12)	0.0268 (9)	0.0359 (14)	−0.0055 (9)	−0.0029 (10)	0.0131 (8)
F2	0.0314 (13)	0.0362 (11)	0.0447 (15)	−0.0076 (10)	−0.0101 (10)	0.0122 (10)
F3	0.0517 (16)	0.0343 (11)	0.0370 (14)	0.0087 (11)	0.0091 (11)	0.0050 (9)
F4	0.0319 (13)	0.0364 (11)	0.0445 (14)	−0.0077 (10)	−0.0085 (10)	0.0107 (10)
F5	0.0486 (16)	0.0369 (11)	0.0414 (15)	0.0019 (11)	0.0106 (11)	−0.0019 (10)
N1	0.0257 (17)	0.0228 (13)	0.0301 (19)	0.0029 (12)	−0.0033 (13)	0.0001 (11)
N2	0.0343 (19)	0.0313 (15)	0.032 (2)	0.0067 (14)	−0.0064 (14)	−0.0091 (13)
N3	0.0305 (18)	0.0226 (13)	0.0255 (19)	−0.0018 (12)	0.0014 (13)	0.0047 (12)
N4	0.0347 (19)	0.0235 (13)	0.0323 (19)	−0.0014 (13)	0.0028 (14)	0.0022 (12)
N5	0.0242 (16)	0.0236 (13)	0.0297 (18)	−0.0028 (12)	−0.0032 (13)	−0.0015 (12)
N6	0.0281 (17)	0.0236 (13)	0.035 (2)	0.0008 (13)	−0.0030 (13)	−0.0026 (12)
C1	0.028 (2)	0.0252 (15)	0.027 (2)	0.0022 (14)	0.0034 (15)	0.0035 (13)
C2	0.027 (2)	0.0360 (19)	0.034 (2)	0.0066 (16)	−0.0002 (16)	0.0056 (16)
C3	0.027 (2)	0.043 (2)	0.037 (2)	0.0034 (17)	−0.0063 (17)	−0.0014 (17)
C4	0.038 (2)	0.036 (2)	0.050 (3)	0.0072 (18)	0.0050 (19)	−0.0103 (18)
C5	0.033 (2)	0.057 (2)	0.057 (3)	0.012 (2)	−0.002 (2)	0.001 (2)
C6	0.055 (3)	0.087 (4)	0.058 (4)	0.013 (3)	−0.023 (3)	−0.029 (3)
C7	0.033 (2)	0.0319 (17)	0.024 (2)	0.0015 (16)	−0.0021 (16)	0.0033 (15)
C8	0.042 (3)	0.040 (2)	0.031 (2)	−0.0030 (18)	0.0052 (18)	0.0125 (17)
C9	0.033 (2)	0.0306 (19)	0.049 (3)	−0.0025 (16)	0.0036 (18)	0.0138 (17)
C10	0.060 (3)	0.046 (2)	0.028 (3)	−0.003 (2)	0.000 (2)	−0.0092 (18)
C11	0.081 (4)	0.071 (3)	0.039 (3)	−0.005 (3)	0.010 (3)	0.022 (2)
C12	0.064 (3)	0.032 (2)	0.071 (4)	−0.008 (2)	0.010 (3)	0.013 (2)
C13	0.039 (2)	0.0321 (18)	0.029 (2)	−0.0081 (17)	−0.0010 (17)	−0.0001 (15)
C14	0.031 (2)	0.040 (2)	0.032 (2)	−0.0097 (17)	−0.0078 (17)	0.0087 (16)
C15	0.023 (2)	0.0341 (18)	0.042 (3)	0.0005 (16)	0.0004 (16)	0.0125 (17)
C16	0.055 (3)	0.046 (2)	0.051 (3)	−0.007 (2)	−0.006 (2)	−0.020 (2)
C17	0.050 (3)	0.083 (3)	0.050 (3)	−0.017 (3)	−0.025 (2)	0.012 (3)
C18	0.032 (2)	0.048 (2)	0.068 (3)	0.0096 (19)	0.004 (2)	0.009 (2)

Geometric parameters (Å, º) top

Ta1—O1	1.771 (2)	C5—H5B	0.9700
Ta1—F5	1.907 (2)	C5—H5C	0.9700
Ta1—F4	1.924 (2)	C6—H6A	0.9700
Ta1—F2	1.926 (2)	C6—H6B	0.9700
Ta1—F3	1.940 (2)	C6—H6C	0.9700
Ta1—F1	2.0904 (18)	C7—C8	1.413 (5)
Cu1—O1	1.922 (2)	C7—C10	1.491 (5)
Cu1—N1	1.988 (3)	C8—C9	1.364 (6)
Cu1—N5	1.995 (3)	C8—C11	1.495 (6)
Cu1—N3	2.022 (3)	C9—C12	1.502 (5)
Cu1—F1ⁱ	2.2820 (19)	C10—H10A	0.9700
F1—Cu1ⁱⁱ	2.2821 (19)	C10—H10B	0.9700
N1—C1	1.337 (4)	C10—H10C	0.9700
N1—N2	1.354 (4)	C11—H11A	0.9700
N2—C3	1.339 (5)	C11—H11B	0.9700
N2—H2	0.8700	C11—H11C	0.9700
N3—C7	1.318 (5)	C12—H12A	0.9700
N3—N4	1.357 (4)	C12—H12B	0.9700
N4—C9	1.346 (5)	C12—H12C	0.9700
N4—H4	0.8700	C13—C14	1.383 (6)
N5—C13	1.338 (5)	C13—C16	1.503 (5)
N5—N6	1.350 (4)	C14—C15	1.369 (6)
N6—C15	1.334 (5)	C14—C17	1.513 (5)
N6—H6	0.8700	C15—C18	1.503 (5)
C1—C2	1.391 (5)	C16—H16A	0.9700
C1—C4	1.486 (5)	C16—H16B	0.9700
C2—C3	1.372 (5)	C16—H16C	0.9700
C2—C5	1.497 (5)	C17—H17A	0.9700
C3—C6	1.496 (6)	C17—H17B	0.9700
C4—H4A	0.9700	C17—H17C	0.9700
C4—H4B	0.9700	C18—H18A	0.9700
C4—H4C	0.9700	C18—H18B	0.9700
C5—H5A	0.9700	C18—H18C	0.9700

O1—Ta1—F5	98.30 (11)	C2—C5—H5C	109.5
O1—Ta1—F4	98.59 (10)	H5A—C5—H5C	109.5
F5—Ta1—F4	88.35 (10)	H5B—C5—H5C	109.5
O1—Ta1—F2	98.53 (10)	C3—C6—H6A	109.5
F5—Ta1—F2	90.06 (10)	C3—C6—H6B	109.5
F4—Ta1—F2	162.85 (8)	H6A—C6—H6B	109.5
O1—Ta1—F3	94.82 (11)	C3—C6—H6C	109.5
F5—Ta1—F3	166.86 (9)	H6A—C6—H6C	109.5
F4—Ta1—F3	88.89 (10)	H6B—C6—H6C	109.5
F2—Ta1—F3	88.80 (10)	N3—C7—C8	110.9 (3)
O1—Ta1—F1	174.50 (11)	N3—C7—C10	121.8 (3)
F5—Ta1—F1	87.19 (9)	C8—C7—C10	127.3 (4)
F4—Ta1—F1	81.11 (8)	C9—C8—C7	104.5 (3)
F2—Ta1—F1	81.76 (8)	C9—C8—C11	128.9 (4)
F3—Ta1—F1	79.69 (9)	C7—C8—C11	126.7 (4)
O1—Cu1—N1	88.57 (11)	N4—C9—C8	107.9 (3)
O1—Cu1—N5	91.22 (11)	N4—C9—C12	120.7 (4)
N1—Cu1—N5	172.39 (13)	C8—C9—C12	131.4 (4)
O1—Cu1—N3	151.99 (12)	C7—C10—H10A	109.5
N1—Cu1—N3	92.78 (12)	C7—C10—H10B	109.5
N5—Cu1—N3	90.98 (12)	H10A—C10—H10B	109.5
O1—Cu1—F1ⁱ	116.90 (10)	C7—C10—H10C	109.5
N1—Cu1—F1ⁱ	86.74 (10)	H10A—C10—H10C	109.5
N5—Cu1—F1ⁱ	86.57 (10)	H10B—C10—H10C	109.5
N3—Cu1—F1ⁱ	91.11 (10)	C8—C11—H11A	109.5
Ta1—O1—Cu1	163.01 (16)	C8—C11—H11B	109.5
Ta1—F1—Cu1ⁱⁱ	170.94 (12)	H11A—C11—H11B	109.5
C1—N1—N2	105.1 (3)	C8—C11—H11C	109.5
C1—N1—Cu1	133.0 (2)	H11A—C11—H11C	109.5
N2—N1—Cu1	121.7 (2)	H11B—C11—H11C	109.5
C3—N2—N1	111.7 (3)	C9—C12—H12A	109.5
C3—N2—H2	124.2	C9—C12—H12B	109.5
N1—N2—H2	124.2	H12A—C12—H12B	109.5
C7—N3—N4	105.8 (3)	C9—C12—H12C	109.5
C7—N3—Cu1	130.5 (2)	H12A—C12—H12C	109.5
N4—N3—Cu1	123.7 (2)	H12B—C12—H12C	109.5
C9—N4—N3	110.9 (3)	N5—C13—C14	110.5 (3)
C9—N4—H4	124.5	N5—C13—C16	121.6 (4)
N3—N4—H4	124.5	C14—C13—C16	127.9 (4)
C13—N5—N6	105.0 (3)	C15—C14—C13	105.8 (3)
C13—N5—Cu1	133.8 (3)	C15—C14—C17	126.0 (4)
N6—N5—Cu1	120.5 (2)	C13—C14—C17	128.2 (4)
C15—N6—N5	112.0 (3)	N6—C15—C14	106.8 (3)
C15—N6—H6	124.0	N6—C15—C18	122.8 (4)
N5—N6—H6	124.0	C14—C15—C18	130.4 (4)
N1—C1—C2	110.7 (3)	C13—C16—H16A	109.5
N1—C1—C4	121.4 (3)	C13—C16—H16B	109.5
C2—C1—C4	127.9 (3)	H16A—C16—H16B	109.5
C3—C2—C1	105.4 (3)	C13—C16—H16C	109.5
C3—C2—C5	127.1 (4)	H16A—C16—H16C	109.5
C1—C2—C5	127.5 (4)	H16B—C16—H16C	109.5
N2—C3—C2	107.2 (3)	C14—C17—H17A	109.5
N2—C3—C6	122.2 (4)	C14—C17—H17B	109.5
C2—C3—C6	130.6 (4)	H17A—C17—H17B	109.5
C1—C4—H4A	109.5	C14—C17—H17C	109.5
C1—C4—H4B	109.5	H17A—C17—H17C	109.5
H4A—C4—H4B	109.5	H17B—C17—H17C	109.5
C1—C4—H4C	109.5	C15—C18—H18A	109.5
H4A—C4—H4C	109.5	C15—C18—H18B	109.5
H4B—C4—H4C	109.5	H18A—C18—H18B	109.5
C2—C5—H5A	109.5	C15—C18—H18C	109.5
C2—C5—H5B	109.5	H18A—C18—H18C	109.5
H5A—C5—H5B	109.5	H18B—C18—H18C	109.5

F5—Ta1—O1—Cu1	136.5 (6)	N4—N3—C7—C10	179.7 (4)
F4—Ta1—O1—Cu1	46.9 (6)	Cu1—N3—C7—C10	−0.3 (6)
F2—Ta1—O1—Cu1	−132.2 (6)	N3—C7—C8—C9	−0.5 (5)
F3—Ta1—O1—Cu1	−42.7 (6)	C10—C7—C8—C9	−179.5 (4)
C1—N1—N2—C3	−0.3 (4)	N3—C7—C8—C11	179.0 (4)
Cu1—N1—N2—C3	−176.2 (3)	C10—C7—C8—C11	−0.1 (7)
C7—N3—N4—C9	−0.5 (4)	N3—N4—C9—C8	0.2 (5)
Cu1—N3—N4—C9	179.6 (3)	N3—N4—C9—C12	179.8 (4)
C13—N5—N6—C15	0.0 (4)	C7—C8—C9—N4	0.1 (5)
Cu1—N5—N6—C15	−171.8 (2)	C11—C8—C9—N4	−179.3 (5)
N2—N1—C1—C2	0.0 (4)	C7—C8—C9—C12	−179.4 (5)
Cu1—N1—C1—C2	175.3 (3)	C11—C8—C9—C12	1.2 (9)
N2—N1—C1—C4	−178.9 (3)	N6—N5—C13—C14	−1.0 (4)
Cu1—N1—C1—C4	−3.6 (5)	Cu1—N5—C13—C14	169.1 (3)
N1—C1—C2—C3	0.2 (4)	N6—N5—C13—C16	177.4 (4)
C4—C1—C2—C3	179.0 (4)	Cu1—N5—C13—C16	−12.5 (6)
N1—C1—C2—C5	−179.6 (4)	N5—C13—C14—C15	1.6 (4)
C4—C1—C2—C5	−0.8 (7)	C16—C13—C14—C15	−176.7 (4)
N1—N2—C3—C2	0.4 (5)	N5—C13—C14—C17	−176.8 (4)
N1—N2—C3—C6	−178.9 (4)	C16—C13—C14—C17	4.9 (7)
C1—C2—C3—N2	−0.4 (4)	N5—N6—C15—C14	1.0 (4)
C5—C2—C3—N2	179.5 (4)	N5—N6—C15—C18	−177.5 (3)
C1—C2—C3—C6	178.9 (5)	C13—C14—C15—N6	−1.6 (4)
C5—C2—C3—C6	−1.3 (8)	C17—C14—C15—N6	176.9 (4)
N4—N3—C7—C8	0.6 (4)	C13—C14—C15—C18	176.8 (4)
Cu1—N3—C7—C8	−179.5 (3)	C17—C14—C15—C18	−4.7 (7)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2···F2ⁱ	0.87	2.05	2.884 (4)	160
N4—H4···F3ⁱ	0.87	1.89	2.736 (4)	164
N6—H6···F4ⁱ	0.87	2.03	2.872 (4)	162
C4—H4C···F5	0.97	2.66	3.464 (5)	140
C10—H10A···F5ⁱⁱⁱ	0.97	2.52	3.356 (5)	144

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

Bond lengths of the [MOF₅]^2- anions (Å) and the absolute differences of the ADPs (Å²) along the directions of the bonds in (I) and (II) and some of the documented structures top

Compound	Axial M—O/M—F bonds		Equatorial M—F bonds
Ordered anions
[Cu(Me₃pz)₃{NbOF₅}]_n, (I)	1.7479 (17)	2.1134 (13)	1.9008 (15)	1.9298 (12)	1.9306 (13)	1.9487 (15)
	0.0031 (11)	0.0008 (9)	0.0018 (10)	0.0007 (8)	0.0001 (8)	0.0021 (10)
[Cu(Me₃pz)₃{TaOF₅}]_n, (II)	1.771 (2)	2.0904 (18)	1.907 (2)	1.924 (2)	1.926 (2)	1.940 (2)
	0.0007 (13)	0.0008 (11)	0.0004 (15)	0.0013 (13)	0.0005 (13)	0.0005 (14)

Disordered anions^a
[Cu(pz)₄{NbOF₅}]_n^b	1.923 (3) ×2^f		1.927 (3) ×2		1.928 (3) ×2
	0.023 (2)		0.001 (2)		0.0092 (17)
[Cd(py)₄{NbOF₅}]_n, (A)^c	1.8841 (19)	1.9619 (19)	1.901 (2)	1.909 (2)	1.911 (2)	1.913 (2)
	0.0324 (13)	0.0129 (14)	0.0035 (16)	0.0008 (16)	0.0002 (17)	0.0007 (17)
[Cd(py)₄{NbOF₅}]_n, (B)^c	1.925 (2) ×2^f		1.902 (2) ×2		1.930 (2) ×2
	0.0260 (9)		0.0009 (9)		0.0007 (8)
[Cd(3-apy)₄{NbOF₅}]_n^d	1.914 (3)	1.937 (3)	1.905 (4)	1.912 (4)	1.913 (3)	1.930 (4)
	0.0286 (12)	0.0172 (13)	0.005 (2)	0.003 (2)	0.001 (2)	0.004 (2)
[Cu(py)₄{TaOF₅}]_n^e	1.924 (3) ×2 ^f)		1.908 (3) ×2		1.923 (3) ×2
	0.0199 (12)		0.0054 (19)		0.0034 (18)

Notes: (a) pz = pyrazole, py = pyridine and 3-apy = 3-aminopyridine. The differences of the ADPs are calculated with anisotropic displacement parameters taken from the supplementary publications of (b) Mahenthirarajah et al. (2009), (c) Guillory et al. (2006) (A is the P2₁/c polymorph and B is the C2/c polymorph), (d) Izumi et al. (2005); (e) Norquist et al. (1998) and (f) the Nb (Ta) atoms reside on a crystallographically imposed centre of inversion.

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Making an order: the concerted alignment of [MOF5]2− (M = Nb and Ta) dipolar anions in one-dimensional coordination chains sustained by tris­(3,4,5-trimethyl-1H-pyrazole)­copper(II)

Supporting information

Making an order: the concerted alignment of [MOF₅]²⁻ (M = Nb and Ta) dipolar anions in one-dimensional coordination chains sustained by tris(3,4,5-trimethyl-1H-pyrazole)copper(II)