More crystal field theory in action: the metal–4-picoline (pic)–sulfate [M(pic)_x]SO₄ complexes (M = Fe, Co, Ni, Cu, Zn, and Cd)

Seven crystal structures of five first-row (Fe, Co, Ni, Cu, and Zn) and one second-row (Cd) transition metal–4-picoline (pic)–sulfate complexes of the form [M(pic)_x]SO₄ are reported. These complexes are catena-poly[[tetra­kis­(4-methyl­pyridine-κN)metal(II)]-μ-sulfato-κ²O:O′], [M(SO₄)(C₆H₇N)₄]_n, where the metal/M is iron, cobalt, nickel, and cadmium, di-μ-sulfato-κ⁴O:O-bis­[tris­(4-methyl­pyridine-κN)copper(II)], [Cu₂(SO₄)₂(C₆H₇N)₆], catena-poly[[bis­(4-methyl­pyridine-κN)zinc(II)]-μ-sulfato-κ²O:O′], [Zn(SO₄)(C₆H₇N)₂]_n, and catena-poly[[tris­(4-methyl­pyridine-κN)zinc(II)]-μ-sulfato-κ²O:O′], [Zn(SO₄)(C₆H₇N)₃]_n. The Fe, Co, Ni, and Cd compounds are isomorphous, displaying polymeric crystal structures with infinite chains of M^II ions adopting an octa­hedral N₄O₂ coordination environment that involves four picoline ligands and two bridging sulfate anions. The Cu compound features a dimeric crystal structure, with the Cu^II ions possessing square-pyramidal N₃O₂ coordination environments that contain three picoline ligands and two bridging sulfate anions. Zinc crystallizes in two forms, one exhibiting a polymeric crystal structure with infinite chains of Zn^II ions adopting a tetra­hedral N₂O₂ coordination containing two picoline ligands and two bridging sulfate anions, and the other exhibiting a polymeric crystal structure with infinite chains of Zn^II ions adopting a trigonal bipyramidal N₃O₂ coordination containing three picoline ligands and two bridging sulfate anions. The structures are compared with the analogous pyridine complexes, and the observed coordination environments are examined in relation to crystal field theory.

Computing details

Data collection: APEX3 (Bruker, 2016) for umd1308_a, umd1358_a, umd1307, umd1301_a, UMD1448_a, umd1375_a; APEX2 (Bruker, 2015) for umd1540c_a. Cell refinement: SAINT (Bruker, 2016) for umd1308_a, umd1358_a, umd1307, umd1301_a, UMD1448_a, umd1375_a; SAINT (Bruker, 2015) for umd1540c_a. Data reduction: SAINT (Bruker, 2016) for umd1308_a, umd1358_a, umd1307, umd1301_a, UMD1448_a, umd1375_a; SAINT (Bruker, 2015) for umd1540c_a. For all structures, program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

catena-Poly[[tetrakis(4-methylpyridine-κN)iron(II)]-sulfato-κ²O:O'] (umd1308_a)

Crystal data

[Fe(SO4)(C6H7N)4]	F(000) = 2192
Mr = 524.41	Dx = 1.364 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 11.4472 (13) Å	Cell parameters from 9601 reflections
b = 18.822 (2) Å	θ = 3.1–25.8°
c = 24.010 (3) Å	µ = 0.71 mm^−1
β = 99.112 (3)°	T = 297 K
V = 5108.0 (11) Å^3	Block, yellow-brown
Z = 8	0.22 × 0.2 × 0.2 mm

Data collection

Bruker D8 Venture CMOS diffractometer	4320 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.037
Absorption correction: multi-scan (SADABS; Bruker, 2016)	θmax = 25.8°, θmin = 2.9°
Tmin = 0.306, Tmax = 0.332	h = −13→14
80351 measured reflections	k = −22→22
4895 independent reflections	l = −29→29

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.030	w = 1/[σ^2(Fo^2) + (0.0378P)^2 + 5.7613P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.083	(Δ/σ)max = 0.002
S = 1.10	Δρmax = 0.40 e Å^−3
4895 reflections	Δρmin = −0.30 e Å^−3
314 parameters	Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
6 restraints	Extinction coefficient: 0.00300 (16)
Primary atom site location: structure-invariant direct methods

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
Fe1	0.5000	0.5000	0.5000	0.02613 (11)
Fe2	0.5000	0.47022 (2)	0.7500	0.02408 (11)
S1	0.34329 (4)	0.47876 (3)	0.61286 (2)	0.02862 (12)
O1	0.42874 (11)	0.48685 (8)	0.57272 (5)	0.0355 (3)
O2	0.41429 (12)	0.46837 (8)	0.66946 (5)	0.0397 (3)
O3	0.27471 (15)	0.54311 (10)	0.61302 (7)	0.0601 (5)
O4	0.27080 (14)	0.41670 (10)	0.59876 (6)	0.0541 (4)
N1	0.51167 (14)	0.38214 (9)	0.49376 (6)	0.0368 (4)
N2	0.31868 (13)	0.50168 (8)	0.44867 (6)	0.0317 (3)
N3	0.61876 (13)	0.55408 (8)	0.72335 (6)	0.0309 (3)
N4	0.38082 (13)	0.38122 (8)	0.76966 (6)	0.0319 (3)
C1	0.4357 (2)	0.33786 (12)	0.51286 (10)	0.0503 (5)
H1	0.3763	0.3570	0.5305	0.060*
C2	0.4416 (3)	0.26555 (14)	0.50761 (13)	0.0735 (8)
H2	0.3860	0.2370	0.5211	0.088*
C3	0.5296 (3)	0.23473 (14)	0.48236 (13)	0.0762 (9)
C4	0.6085 (3)	0.28022 (14)	0.46382 (11)	0.0614 (7)
H4	0.6704	0.2622	0.4472	0.074*
C5	0.59684 (19)	0.35242 (12)	0.46958 (9)	0.0448 (5)
H5	0.6510	0.3820	0.4560	0.054*
C6	0.5398 (5)	0.15502 (19)	0.4760 (2)	0.142 (2)
H6A	0.4628	0.1353	0.4633	0.213*
H6B	0.5723	0.1345	0.5116	0.213*
H6C	0.5907	0.1447	0.4488	0.213*
C7	0.21927 (18)	0.47721 (12)	0.46451 (8)	0.0423 (5)
H7	0.2243	0.4555	0.4996	0.051*
C8	0.11013 (18)	0.48259 (14)	0.43148 (9)	0.0480 (6)
H8	0.0438	0.4643	0.4444	0.058*
C9	0.09827 (17)	0.51482 (12)	0.37941 (9)	0.0405 (5)
C10	0.20008 (17)	0.54053 (12)	0.36336 (8)	0.0421 (5)
H10	0.1968	0.5632	0.3287	0.051*
C11	0.30687 (17)	0.53292 (11)	0.39820 (8)	0.0381 (5)
H11	0.3744	0.5505	0.3860	0.046*
C12	−0.0192 (2)	0.52174 (19)	0.34214 (12)	0.0723 (9)
H12A	−0.0736	0.4879	0.3535	0.108*
H12B	−0.0099	0.5128	0.3037	0.108*
H12C	−0.0494	0.5689	0.3453	0.108*
C13	0.58588 (18)	0.59392 (11)	0.67754 (8)	0.0392 (4)
H13	0.5089	0.5894	0.6586	0.047*
C14	0.6601 (2)	0.64131 (12)	0.65696 (9)	0.0486 (5)
H14	0.6325	0.6679	0.6249	0.058*
C15	0.7746 (2)	0.64959 (12)	0.68349 (10)	0.0492 (5)
C16	0.80798 (19)	0.60973 (14)	0.73155 (10)	0.0524 (6)
H16	0.8840	0.6143	0.7517	0.063*
C17	0.72941 (17)	0.56319 (12)	0.74991 (9)	0.0418 (5)
H17	0.7546	0.5368	0.7824	0.050*
C18	0.8597 (3)	0.69965 (17)	0.66174 (15)	0.0827 (9)
H18A	0.9071	0.7231	0.6929	0.124*
H18B	0.8162	0.7344	0.6375	0.124*
H18C	0.9102	0.6733	0.6409	0.124*
C19	0.40919 (17)	0.34134 (11)	0.81595 (8)	0.0376 (4)
H19	0.4811	0.3497	0.8390	0.045*
C20	0.33698 (19)	0.28836 (12)	0.83116 (9)	0.0444 (5)
H20	0.3609	0.2622	0.8638	0.053*
C21	0.22959 (19)	0.27409 (11)	0.79815 (9)	0.0432 (5)
C22	0.20183 (19)	0.31401 (12)	0.74954 (9)	0.0461 (5)
H22	0.1313	0.3058	0.7253	0.055*
C23	0.27806 (17)	0.36581 (11)	0.73682 (8)	0.0388 (4)
H23	0.2572	0.3915	0.7037	0.047*
C24	0.1458 (2)	0.21870 (14)	0.81395 (11)	0.0631 (7)
H24A	0.1063	0.1958	0.7804	0.095*
H24B	0.0883	0.2409	0.8333	0.095*
H24C	0.1894	0.1840	0.8382	0.095*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02428 (18)	0.0346 (2)	0.02019 (18)	−0.00324 (14)	0.00571 (13)	0.00115 (14)
Fe2	0.02236 (18)	0.0318 (2)	0.01830 (17)	0.000	0.00385 (12)	0.000
S1	0.0230 (2)	0.0449 (3)	0.0184 (2)	−0.00246 (17)	0.00465 (16)	0.00322 (17)
O1	0.0312 (7)	0.0534 (8)	0.0241 (6)	−0.0044 (6)	0.0112 (5)	0.0018 (6)
O2	0.0411 (8)	0.0563 (9)	0.0203 (6)	−0.0082 (6)	0.0000 (5)	0.0051 (6)
O3	0.0550 (10)	0.0692 (11)	0.0627 (10)	0.0278 (8)	0.0291 (8)	0.0227 (9)
O4	0.0518 (9)	0.0755 (11)	0.0356 (8)	−0.0345 (8)	0.0090 (7)	−0.0054 (7)
N1	0.0399 (9)	0.0386 (9)	0.0325 (8)	−0.0024 (7)	0.0074 (7)	0.0014 (7)
N2	0.0285 (8)	0.0402 (9)	0.0262 (8)	−0.0036 (7)	0.0039 (6)	0.0017 (6)
N3	0.0283 (8)	0.0359 (8)	0.0291 (8)	−0.0020 (6)	0.0060 (6)	−0.0011 (6)
N4	0.0309 (8)	0.0348 (8)	0.0314 (8)	0.0005 (6)	0.0093 (6)	0.0015 (6)
C1	0.0578 (14)	0.0454 (13)	0.0527 (13)	−0.0091 (10)	0.0240 (11)	−0.0024 (10)
C2	0.100 (2)	0.0436 (14)	0.088 (2)	−0.0173 (14)	0.0481 (18)	0.0003 (13)
C3	0.118 (3)	0.0377 (13)	0.082 (2)	0.0009 (15)	0.0445 (19)	0.0022 (13)
C4	0.0807 (18)	0.0494 (14)	0.0609 (15)	0.0148 (13)	0.0320 (13)	0.0041 (12)
C5	0.0498 (12)	0.0427 (12)	0.0450 (12)	0.0048 (10)	0.0167 (10)	0.0062 (9)
C6	0.212 (5)	0.0458 (19)	0.192 (5)	−0.003 (2)	0.110 (4)	−0.009 (2)
C7	0.0389 (11)	0.0592 (13)	0.0282 (10)	−0.0125 (10)	0.0040 (8)	0.0066 (9)
C8	0.0306 (10)	0.0749 (16)	0.0388 (11)	−0.0155 (10)	0.0067 (8)	0.0047 (10)
C9	0.0291 (10)	0.0568 (13)	0.0350 (10)	−0.0006 (9)	0.0035 (8)	−0.0030 (9)
C10	0.0343 (10)	0.0602 (14)	0.0314 (10)	0.0031 (9)	0.0042 (8)	0.0112 (9)
C11	0.0280 (9)	0.0521 (12)	0.0343 (10)	−0.0022 (8)	0.0055 (8)	0.0113 (9)
C12	0.0339 (12)	0.125 (3)	0.0539 (15)	0.0001 (14)	−0.0042 (11)	0.0076 (16)
C13	0.0411 (11)	0.0383 (11)	0.0360 (10)	−0.0047 (9)	−0.0002 (8)	0.0016 (8)
C14	0.0655 (15)	0.0410 (12)	0.0401 (11)	−0.0060 (10)	0.0105 (10)	0.0084 (9)
C15	0.0484 (12)	0.0482 (13)	0.0561 (13)	−0.0122 (10)	0.0237 (11)	−0.0008 (10)
C16	0.0318 (11)	0.0664 (16)	0.0595 (14)	−0.0100 (10)	0.0087 (10)	0.0042 (12)
C17	0.0312 (10)	0.0545 (13)	0.0396 (11)	−0.0036 (9)	0.0049 (8)	0.0061 (9)
C18	0.081 (2)	0.078 (2)	0.099 (2)	−0.0275 (17)	0.0440 (18)	0.0116 (17)
C19	0.0362 (10)	0.0396 (11)	0.0376 (10)	0.0031 (8)	0.0080 (8)	0.0047 (8)
C20	0.0533 (12)	0.0388 (11)	0.0431 (11)	0.0012 (10)	0.0139 (10)	0.0108 (9)
C21	0.0513 (12)	0.0384 (11)	0.0438 (11)	−0.0078 (9)	0.0196 (10)	−0.0032 (9)
C22	0.0439 (11)	0.0547 (13)	0.0400 (11)	−0.0143 (10)	0.0074 (9)	−0.0012 (10)
C23	0.0390 (11)	0.0455 (12)	0.0320 (10)	−0.0068 (9)	0.0061 (8)	0.0042 (8)
C24	0.0746 (17)	0.0559 (15)	0.0639 (16)	−0.0226 (13)	0.0269 (13)	0.0025 (12)

Geometric parameters (Å, º)

Fe1—O1^i	2.0558 (12)	C7—H7	0.9300
Fe1—O1	2.0558 (12)	C7—C8	1.373 (3)
Fe1—N1	2.2289 (17)	C8—H8	0.9300
Fe1—N1^i	2.2289 (17)	C8—C9	1.377 (3)
Fe1—N2^i	2.2400 (15)	C9—C10	1.372 (3)
Fe1—N2	2.2400 (15)	C9—C12	1.498 (3)
Fe2—O2^ii	2.0254 (13)	C10—H10	0.9300
Fe2—O2	2.0254 (12)	C10—C11	1.375 (3)
Fe2—N3	2.2415 (15)	C11—H11	0.9300
Fe2—N3^ii	2.2415 (15)	C12—H12A	0.9600
Fe2—N4	2.2570 (16)	C12—H12B	0.9600
Fe2—N4^ii	2.2570 (15)	C12—H12C	0.9600
S1—O1	1.4856 (12)	C13—H13	0.9300
S1—O2	1.4819 (13)	C13—C14	1.376 (3)
S1—O3	1.4437 (17)	C14—H14	0.9300
S1—O4	1.4418 (16)	C14—C15	1.373 (3)
N1—C1	1.337 (3)	C15—C16	1.379 (3)
N1—C5	1.334 (3)	C15—C18	1.508 (3)
N2—C7	1.337 (2)	C16—H16	0.9300
N2—C11	1.334 (2)	C16—C17	1.377 (3)
N3—C13	1.335 (2)	C17—H17	0.9300
N3—C17	1.336 (2)	C18—H18A	0.9600
N4—C19	1.338 (2)	C18—H18B	0.9600
N4—C23	1.340 (2)	C18—H18C	0.9600
C1—H1	0.9300	C19—H19	0.9300
C1—C2	1.370 (4)	C19—C20	1.381 (3)
C2—H2	0.9300	C20—H20	0.9300
C2—C3	1.384 (4)	C20—C21	1.379 (3)
C3—C4	1.369 (4)	C21—C22	1.382 (3)
C3—C6	1.515 (4)	C21—C24	1.505 (3)
C4—H4	0.9300	C22—H22	0.9300
C4—C5	1.375 (3)	C22—C23	1.375 (3)
C5—H5	0.9300	C23—H23	0.9300
C6—H6A	0.9600	C24—H24A	0.9600
C6—H6B	0.9600	C24—H24B	0.9600
C6—H6C	0.9600	C24—H24C	0.9600
O1^i—Fe1—O1	180.0	C3—C6—H6C	109.5
O1—Fe1—N1	88.47 (6)	H6A—C6—H6B	109.5
O1^i—Fe1—N1	91.53 (6)	H6A—C6—H6C	109.5
O1—Fe1—N1^i	91.53 (6)	H6B—C6—H6C	109.5
O1^i—Fe1—N1^i	88.47 (6)	N2—C7—H7	118.4
O1^i—Fe1—N2	89.36 (5)	N2—C7—C8	123.21 (18)
O1^i—Fe1—N2^i	90.64 (5)	C8—C7—H7	118.4
O1—Fe1—N2	90.64 (5)	C7—C8—H8	119.8
O1—Fe1—N2^i	89.36 (5)	C7—C8—C9	120.44 (19)
N1^i—Fe1—N1	180.00 (8)	C9—C8—H8	119.8
N1—Fe1—N2^i	87.87 (6)	C8—C9—C12	122.1 (2)
N1^i—Fe1—N2	87.87 (6)	C10—C9—C8	116.38 (18)
N1^i—Fe1—N2^i	92.13 (6)	C10—C9—C12	121.6 (2)
N1—Fe1—N2	92.13 (6)	C9—C10—H10	119.8
N2—Fe1—N2^i	180.00 (11)	C9—C10—C11	120.33 (18)
O2^ii—Fe2—O2	178.03 (9)	C11—C10—H10	119.8
O2^ii—Fe2—N3^ii	87.92 (5)	N2—C11—C10	123.43 (18)
O2—Fe2—N3^ii	93.47 (6)	N2—C11—H11	118.3
O2^ii—Fe2—N3	93.47 (6)	C10—C11—H11	118.3
O2—Fe2—N3	87.92 (6)	C9—C12—H12A	109.5
O2—Fe2—N4	88.25 (6)	C9—C12—H12B	109.5
O2^ii—Fe2—N4^ii	88.25 (6)	C9—C12—H12C	109.5
O2—Fe2—N4^ii	90.29 (6)	H12A—C12—H12B	109.5
O2^ii—Fe2—N4	90.29 (6)	H12A—C12—H12C	109.5
N3^ii—Fe2—N3	90.47 (8)	H12B—C12—H12C	109.5
N3—Fe2—N4^ii	92.81 (5)	N3—C13—H13	118.3
N3^ii—Fe2—N4	92.81 (6)	N3—C13—C14	123.39 (19)
N3—Fe2—N4	175.09 (5)	C14—C13—H13	118.3
N3^ii—Fe2—N4^ii	175.09 (5)	C13—C14—H14	119.8
N4—Fe2—N4^ii	84.16 (8)	C15—C14—C13	120.3 (2)
O2—S1—O1	106.66 (8)	C15—C14—H14	119.8
O3—S1—O1	109.27 (9)	C14—C15—C16	116.39 (19)
O3—S1—O2	109.12 (10)	C14—C15—C18	122.2 (2)
O4—S1—O1	110.14 (9)	C16—C15—C18	121.4 (2)
O4—S1—O2	108.67 (9)	C15—C16—H16	119.8
O4—S1—O3	112.79 (11)	C17—C16—C15	120.4 (2)
S1—O1—Fe1	162.52 (9)	C17—C16—H16	119.8
S1—O2—Fe2	170.32 (11)	N3—C17—C16	123.2 (2)
C1—N1—Fe1	123.25 (14)	N3—C17—H17	118.4
C5—N1—Fe1	120.15 (14)	C16—C17—H17	118.4
C5—N1—C1	116.59 (19)	C15—C18—H18A	109.5
C7—N2—Fe1	126.50 (13)	C15—C18—H18B	109.5
C11—N2—Fe1	117.23 (12)	C15—C18—H18C	109.5
C11—N2—C7	116.20 (16)	H18A—C18—H18B	109.5
C13—N3—Fe2	121.74 (13)	H18A—C18—H18C	109.5
C13—N3—C17	116.32 (17)	H18B—C18—H18C	109.5
C17—N3—Fe2	121.75 (13)	N4—C19—H19	118.4
C19—N4—Fe2	120.99 (13)	N4—C19—C20	123.25 (19)
C19—N4—C23	116.25 (17)	C20—C19—H19	118.4
C23—N4—Fe2	122.75 (13)	C19—C20—H20	119.8
N1—C1—H1	118.5	C21—C20—C19	120.33 (19)
N1—C1—C2	123.0 (2)	C21—C20—H20	119.8
C2—C1—H1	118.5	C20—C21—C22	116.37 (19)
C1—C2—H2	119.8	C20—C21—C24	122.4 (2)
C1—C2—C3	120.4 (2)	C22—C21—C24	121.3 (2)
C3—C2—H2	119.8	C21—C22—H22	119.9
C2—C3—C6	122.2 (3)	C23—C22—C21	120.3 (2)
C4—C3—C2	116.4 (2)	C23—C22—H22	119.9
C4—C3—C6	121.4 (3)	N4—C23—C22	123.49 (19)
C3—C4—H4	119.8	N4—C23—H23	118.3
C3—C4—C5	120.4 (2)	C22—C23—H23	118.3
C5—C4—H4	119.8	C21—C24—H24A	109.5
N1—C5—C4	123.2 (2)	C21—C24—H24B	109.5
N1—C5—H5	118.4	C21—C24—H24C	109.5
C4—C5—H5	118.4	H24A—C24—H24B	109.5
C3—C6—H6A	109.5	H24A—C24—H24C	109.5
C3—C6—H6B	109.5	H24B—C24—H24C	109.5
Fe1—N1—C1—C2	178.3 (2)	C7—N2—C11—C10	0.1 (3)
Fe1—N1—C5—C4	−179.33 (19)	C7—C8—C9—C10	−0.1 (4)
Fe1—N2—C7—C8	177.35 (18)	C7—C8—C9—C12	−180.0 (2)
Fe1—N2—C11—C10	−177.06 (17)	C8—C9—C10—C11	0.7 (3)
Fe2—N3—C13—C14	−173.88 (16)	C9—C10—C11—N2	−0.7 (4)
Fe2—N3—C17—C16	173.95 (18)	C11—N2—C7—C8	0.5 (3)
Fe2—N4—C19—C20	177.08 (15)	C12—C9—C10—C11	−179.5 (2)
Fe2—N4—C23—C22	−176.84 (16)	C13—N3—C17—C16	−1.1 (3)
O2—S1—O1—Fe1	178.2 (3)	C13—C14—C15—C16	−1.6 (3)
O3—S1—O1—Fe1	−64.0 (3)	C13—C14—C15—C18	178.6 (2)
O4—S1—O1—Fe1	60.4 (3)	C14—C15—C16—C17	1.7 (4)
N1—C1—C2—C3	0.9 (5)	C15—C16—C17—N3	−0.3 (4)
N2—C7—C8—C9	−0.5 (4)	C17—N3—C13—C14	1.2 (3)
N3—C13—C14—C15	0.2 (3)	C18—C15—C16—C17	−178.6 (2)
N4—C19—C20—C21	0.1 (3)	C19—N4—C23—C22	2.2 (3)
C1—N1—C5—C4	0.1 (3)	C19—C20—C21—C22	1.7 (3)
C1—C2—C3—C4	0.3 (5)	C19—C20—C21—C24	−177.8 (2)
C1—C2—C3—C6	179.7 (4)	C20—C21—C22—C23	−1.5 (3)
C2—C3—C4—C5	−1.3 (5)	C21—C22—C23—N4	−0.5 (3)
C3—C4—C5—N1	1.1 (4)	C23—N4—C19—C20	−2.0 (3)
C5—N1—C1—C2	−1.1 (4)	C24—C21—C22—C23	178.0 (2)
C6—C3—C4—C5	179.3 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C1—H1···O4	0.93	2.46	3.355 (3)	163
C5—H5···O3^i	0.93	2.43	3.299 (3)	156
C7—H7···S1	0.93	2.88	3.620 (2)	138
C7—H7···O4	0.93	2.47	3.381 (3)	168
C11—H11···O1^i	0.93	2.42	3.019 (2)	122
C13—H13···O2	0.93	2.55	3.059 (2)	115
C17—H17···O3^ii	0.93	2.59	3.320 (3)	136
C19—H19···O2^ii	0.93	2.56	3.114 (3)	119
C23—H23···O2	0.93	2.54	3.094 (2)	118
C23—H23···O4	0.93	2.59	3.439 (2)	152

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

catena-Poly[[tetrakis(4-methylpyridine-κN)cobalt(II)]-sulfato-κ²O:O'] (umd1358_a)

Crystal data

[Co(SO4)(C6H7N)4]	F(000) = 2200
Mr = 527.49	Dx = 1.380 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 11.3904 (10) Å	Cell parameters from 9954 reflections
b = 18.7098 (16) Å	θ = 3.1–25.7°
c = 24.145 (2) Å	µ = 0.80 mm^−1
β = 99.324 (3)°	T = 297 K
V = 5077.6 (8) Å^3	BLOCK, pink
Z = 8	0.36 × 0.3 × 0.24 mm

Data collection

Bruker D8 Venture CMOS diffractometer	3999 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.039
Absorption correction: multi-scan (SADABS; Bruker, 2016)	θmax = 25.8°, θmin = 3.1°
Tmin = 0.518, Tmax = 0.562	h = −13→13
58263 measured reflections	k = −22→22
4853 independent reflections	l = −29→29

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.031	w = 1/[σ^2(Fo^2) + (0.0387P)^2 + 6.6062P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.084	(Δ/σ)max = 0.002
S = 1.06	Δρmax = 0.55 e Å^−3
4853 reflections	Δρmin = −0.29 e Å^−3
314 parameters	Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
6 restraints	Extinction coefficient: 0.00134 (11)
Primary atom site location: structure-invariant direct methods

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
Co1	0.5000	0.5000	0.5000	0.02482 (11)
Co2	0.5000	0.46925 (2)	0.2500	0.02267 (11)
S1	0.65907 (4)	0.47838 (3)	0.38723 (2)	0.02747 (13)
O1	0.57321 (12)	0.48643 (8)	0.42671 (6)	0.0340 (3)
O2	0.58914 (14)	0.46684 (9)	0.33098 (6)	0.0402 (4)
O3	0.72749 (16)	0.54361 (11)	0.38679 (8)	0.0605 (5)
O4	0.73364 (15)	0.41659 (11)	0.40208 (7)	0.0539 (5)
N1	0.51127 (16)	0.61564 (10)	0.49367 (7)	0.0345 (4)
N2	0.32237 (14)	0.49777 (9)	0.44950 (7)	0.0296 (4)
N3	0.61651 (14)	0.55148 (9)	0.22427 (7)	0.0288 (4)
N4	0.38306 (14)	0.38189 (9)	0.26959 (7)	0.0294 (4)
C1	0.5965 (2)	0.64537 (13)	0.46927 (10)	0.0417 (6)
H1	0.6502	0.6156	0.4553	0.050*
C2	0.6082 (3)	0.71812 (14)	0.46383 (12)	0.0570 (7)
H2	0.6698	0.7363	0.4470	0.068*
C3	0.5299 (3)	0.76398 (15)	0.48299 (14)	0.0728 (9)
C4	0.4420 (3)	0.73299 (15)	0.50832 (14)	0.0711 (9)
H4	0.3867	0.7617	0.5220	0.085*
C5	0.4360 (2)	0.66030 (14)	0.51334 (11)	0.0487 (6)
H5	0.3769	0.6410	0.5312	0.058*
C6	0.5409 (5)	0.8442 (2)	0.4769 (2)	0.1310 (19)
H6A	0.5904	0.8545	0.4493	0.197*
H6B	0.5758	0.8644	0.5123	0.197*
H6C	0.4634	0.8645	0.4653	0.197*
C7	0.2222 (2)	0.52253 (13)	0.46490 (9)	0.0407 (6)
H7	0.2270	0.5445	0.4997	0.049*
C8	0.1127 (2)	0.51696 (15)	0.43170 (10)	0.0462 (6)
H8	0.0458	0.5353	0.4443	0.055*
C9	0.10114 (19)	0.48443 (13)	0.38004 (9)	0.0386 (5)
C10	0.20364 (19)	0.45862 (13)	0.36442 (9)	0.0398 (5)
H10	0.2005	0.4357	0.3300	0.048*
C11	0.31084 (19)	0.46640 (12)	0.39919 (9)	0.0357 (5)
H11	0.3789	0.4490	0.3871	0.043*
C12	−0.0170 (2)	0.4774 (2)	0.34265 (13)	0.0703 (9)
H12A	−0.0691	0.5147	0.3512	0.105*
H12B	−0.0512	0.4318	0.3487	0.105*
H12C	−0.0062	0.4813	0.3041	0.105*
C13	0.72826 (18)	0.56053 (13)	0.25047 (10)	0.0398 (5)
H13	0.7542	0.5340	0.2827	0.048*
C14	0.8065 (2)	0.60716 (15)	0.23192 (11)	0.0498 (6)
H14	0.8834	0.6115	0.2517	0.060*
C15	0.7721 (2)	0.64756 (14)	0.18426 (11)	0.0473 (6)
C16	0.6566 (2)	0.63943 (13)	0.15825 (10)	0.0465 (6)
H16	0.6283	0.6663	0.1265	0.056*
C17	0.5824 (2)	0.59176 (12)	0.17893 (9)	0.0367 (5)
H17	0.5046	0.5874	0.1603	0.044*
C18	0.8571 (3)	0.69786 (18)	0.16216 (16)	0.0785 (10)
H18A	0.9036	0.7227	0.1929	0.118*
H18B	0.8129	0.7318	0.1372	0.118*
H18C	0.9089	0.6711	0.1423	0.118*
C19	0.27944 (19)	0.36630 (12)	0.23693 (9)	0.0364 (5)
H19	0.2580	0.3921	0.2039	0.044*
C20	0.2033 (2)	0.31420 (13)	0.24978 (10)	0.0440 (6)
H20	0.1322	0.3058	0.2258	0.053*
C21	0.2319 (2)	0.27413 (12)	0.29823 (10)	0.0410 (5)
C22	0.3401 (2)	0.28864 (13)	0.33079 (10)	0.0427 (6)
H22	0.3647	0.2624	0.3633	0.051*
C23	0.41222 (19)	0.34187 (12)	0.31547 (9)	0.0358 (5)
H23	0.4849	0.3503	0.3383	0.043*
C24	0.1476 (3)	0.21859 (15)	0.31421 (12)	0.0604 (8)
H24A	0.1086	0.1948	0.2810	0.091*
H24B	0.0891	0.2413	0.3328	0.091*
H24C	0.1912	0.1843	0.3390	0.091*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0230 (2)	0.0323 (2)	0.01965 (19)	0.00332 (15)	0.00493 (14)	−0.00122 (15)
Co2	0.02097 (19)	0.0293 (2)	0.01818 (19)	0.000	0.00437 (14)	0.000
S1	0.0219 (2)	0.0430 (3)	0.0179 (2)	0.0022 (2)	0.00470 (18)	−0.0034 (2)
O1	0.0300 (8)	0.0511 (9)	0.0232 (7)	0.0045 (7)	0.0114 (6)	−0.0013 (6)
O2	0.0418 (9)	0.0573 (10)	0.0197 (7)	0.0091 (7)	−0.0004 (6)	−0.0053 (7)
O3	0.0550 (11)	0.0675 (13)	0.0665 (12)	−0.0288 (9)	0.0323 (10)	−0.0246 (10)
O4	0.0510 (10)	0.0762 (13)	0.0357 (9)	0.0358 (9)	0.0102 (8)	0.0066 (9)
N1	0.0375 (10)	0.0366 (10)	0.0304 (10)	0.0040 (8)	0.0082 (8)	−0.0012 (8)
N2	0.0278 (9)	0.0376 (10)	0.0236 (9)	0.0035 (7)	0.0043 (7)	−0.0017 (7)
N3	0.0265 (9)	0.0327 (9)	0.0274 (9)	−0.0010 (7)	0.0054 (7)	−0.0014 (7)
N4	0.0299 (9)	0.0325 (9)	0.0274 (9)	−0.0006 (7)	0.0097 (7)	0.0011 (7)
C1	0.0470 (14)	0.0417 (14)	0.0390 (13)	−0.0039 (11)	0.0151 (11)	−0.0060 (10)
C2	0.0749 (19)	0.0454 (16)	0.0568 (17)	−0.0128 (14)	0.0294 (14)	−0.0019 (13)
C3	0.108 (3)	0.0367 (15)	0.083 (2)	−0.0006 (16)	0.043 (2)	−0.0013 (15)
C4	0.095 (2)	0.0425 (16)	0.087 (2)	0.0183 (16)	0.0480 (19)	0.0014 (15)
C5	0.0561 (15)	0.0430 (14)	0.0526 (15)	0.0107 (12)	0.0254 (13)	0.0039 (12)
C6	0.189 (5)	0.047 (2)	0.178 (5)	0.003 (3)	0.094 (4)	0.010 (2)
C7	0.0359 (12)	0.0581 (15)	0.0277 (11)	0.0127 (11)	0.0037 (9)	−0.0084 (10)
C8	0.0308 (12)	0.0720 (18)	0.0363 (13)	0.0163 (11)	0.0072 (10)	−0.0037 (12)
C9	0.0286 (11)	0.0539 (15)	0.0327 (12)	0.0011 (10)	0.0031 (9)	0.0033 (10)
C10	0.0333 (12)	0.0569 (15)	0.0290 (11)	−0.0043 (10)	0.0042 (9)	−0.0114 (10)
C11	0.0264 (11)	0.0491 (14)	0.0319 (12)	0.0022 (9)	0.0058 (9)	−0.0104 (10)
C12	0.0318 (14)	0.126 (3)	0.0502 (17)	−0.0003 (15)	−0.0022 (12)	−0.0057 (17)
C13	0.0277 (11)	0.0537 (15)	0.0377 (12)	−0.0029 (10)	0.0044 (9)	0.0065 (11)
C14	0.0298 (12)	0.0625 (17)	0.0574 (16)	−0.0097 (11)	0.0082 (11)	0.0049 (13)
C15	0.0483 (15)	0.0452 (14)	0.0537 (15)	−0.0120 (11)	0.0245 (12)	−0.0028 (12)
C16	0.0638 (16)	0.0392 (14)	0.0372 (13)	−0.0069 (12)	0.0101 (12)	0.0081 (11)
C17	0.0389 (12)	0.0351 (12)	0.0346 (12)	−0.0032 (10)	0.0013 (10)	0.0010 (10)
C18	0.077 (2)	0.073 (2)	0.095 (3)	−0.0234 (18)	0.0439 (19)	0.0115 (19)
C19	0.0365 (12)	0.0437 (13)	0.0290 (11)	−0.0068 (10)	0.0049 (9)	0.0040 (9)
C20	0.0419 (13)	0.0519 (15)	0.0383 (13)	−0.0137 (11)	0.0069 (10)	−0.0015 (11)
C21	0.0500 (14)	0.0356 (13)	0.0413 (13)	−0.0071 (10)	0.0186 (11)	−0.0031 (10)
C22	0.0527 (15)	0.0371 (13)	0.0407 (13)	0.0027 (11)	0.0151 (11)	0.0107 (10)
C23	0.0361 (12)	0.0379 (12)	0.0340 (12)	0.0034 (10)	0.0073 (9)	0.0043 (10)
C24	0.0732 (19)	0.0528 (17)	0.0601 (17)	−0.0211 (14)	0.0253 (15)	0.0035 (14)

Geometric parameters (Å, º)

Co1—O1^i	2.0903 (13)	C7—H7	0.9300
Co1—O1	2.0903 (13)	C7—C8	1.373 (3)
Co1—N1	2.1743 (19)	C8—H8	0.9300
Co1—N1^i	2.1743 (19)	C8—C9	1.375 (3)
Co1—N2	2.1869 (17)	C9—C10	1.372 (3)
Co1—N2^i	2.1869 (17)	C9—C12	1.500 (3)
Co2—O2^ii	2.0525 (14)	C10—H10	0.9300
Co2—O2	2.0525 (14)	C10—C11	1.373 (3)
Co2—N3	2.1866 (17)	C11—H11	0.9300
Co2—N3^ii	2.1866 (17)	C12—H12A	0.9600
Co2—N4	2.2077 (17)	C12—H12B	0.9600
Co2—N4^ii	2.2078 (17)	C12—H12C	0.9600
S1—O1	1.4799 (14)	C13—H13	0.9300
S1—O2	1.4748 (15)	C13—C14	1.373 (3)
S1—O3	1.4490 (18)	C14—H14	0.9300
S1—O4	1.4449 (17)	C14—C15	1.380 (4)
N1—C1	1.335 (3)	C15—C16	1.371 (4)
N1—C5	1.338 (3)	C15—C18	1.508 (3)
N2—C7	1.339 (3)	C16—H16	0.9300
N2—C11	1.336 (3)	C16—C17	1.377 (3)
N3—C13	1.337 (3)	C17—H17	0.9300
N3—C17	1.334 (3)	C18—H18A	0.9600
N4—C19	1.341 (3)	C18—H18B	0.9600
N4—C23	1.334 (3)	C18—H18C	0.9600
C1—H1	0.9300	C19—H19	0.9300
C1—C2	1.376 (4)	C19—C20	1.373 (3)
C2—H2	0.9300	C20—H20	0.9300
C2—C3	1.371 (4)	C20—C21	1.383 (3)
C3—C4	1.382 (4)	C21—C22	1.377 (3)
C3—C6	1.515 (5)	C21—C24	1.507 (3)
C4—H4	0.9300	C22—H22	0.9300
C4—C5	1.368 (4)	C22—C23	1.379 (3)
C5—H5	0.9300	C23—H23	0.9300
C6—H6A	0.9600	C24—H24A	0.9600
C6—H6B	0.9600	C24—H24B	0.9600
C6—H6C	0.9600	C24—H24C	0.9600
O1^i—Co1—O1	180.00 (3)	C3—C6—H6C	109.5
O1^i—Co1—N1	88.56 (6)	H6A—C6—H6B	109.5
O1^i—Co1—N1^i	91.44 (6)	H6A—C6—H6C	109.5
O1—Co1—N1	91.44 (6)	H6B—C6—H6C	109.5
O1—Co1—N1^i	88.56 (6)	N2—C7—H7	118.4
O1^i—Co1—N2^i	89.18 (6)	N2—C7—C8	123.1 (2)
O1—Co1—N2	89.18 (6)	C8—C7—H7	118.4
O1^i—Co1—N2	90.82 (6)	C7—C8—H8	119.8
O1—Co1—N2^i	90.82 (6)	C7—C8—C9	120.5 (2)
N1^i—Co1—N1	180.0	C9—C8—H8	119.8
N1^i—Co1—N2	87.73 (7)	C8—C9—C12	122.0 (2)
N1—Co1—N2^i	87.73 (7)	C10—C9—C8	116.4 (2)
N1—Co1—N2	92.27 (7)	C10—C9—C12	121.6 (2)
N1^i—Co1—N2^i	92.27 (7)	C9—C10—H10	119.8
N2^i—Co1—N2	180.0	C9—C10—C11	120.5 (2)
O2^ii—Co2—O2	177.48 (10)	C11—C10—H10	119.8
O2^ii—Co2—N3^ii	93.26 (6)	N2—C11—C10	123.3 (2)
O2^ii—Co2—N3	88.52 (6)	N2—C11—H11	118.3
O2—Co2—N3^ii	88.52 (6)	C10—C11—H11	118.3
O2—Co2—N3	93.26 (6)	C9—C12—H12A	109.5
O2—Co2—N4	90.12 (7)	C9—C12—H12B	109.5
O2—Co2—N4^ii	88.01 (6)	C9—C12—H12C	109.5
O2^ii—Co2—N4^ii	90.12 (7)	H12A—C12—H12B	109.5
O2^ii—Co2—N4	88.01 (6)	H12A—C12—H12C	109.5
N3^ii—Co2—N3	90.57 (9)	H12B—C12—H12C	109.5
N3^ii—Co2—N4	92.58 (6)	N3—C13—H13	118.5
N3^ii—Co2—N4^ii	175.44 (6)	N3—C13—C14	123.0 (2)
N3—Co2—N4^ii	92.58 (6)	C14—C13—H13	118.5
N3—Co2—N4	175.43 (6)	C13—C14—H14	119.7
N4—Co2—N4^ii	84.47 (9)	C13—C14—C15	120.5 (2)
O2—S1—O1	107.06 (9)	C15—C14—H14	119.7
O3—S1—O1	109.36 (10)	C14—C15—C18	121.7 (3)
O3—S1—O2	109.11 (11)	C16—C15—C14	116.3 (2)
O4—S1—O1	110.17 (9)	C16—C15—C18	122.0 (3)
O4—S1—O2	108.63 (10)	C15—C16—H16	119.8
O4—S1—O3	112.36 (12)	C15—C16—C17	120.4 (2)
S1—O1—Co1	162.48 (10)	C17—C16—H16	119.8
S1—O2—Co2	169.75 (12)	N3—C17—C16	123.3 (2)
C1—N1—Co1	120.06 (15)	N3—C17—H17	118.3
C1—N1—C5	116.7 (2)	C16—C17—H17	118.3
C5—N1—Co1	123.22 (16)	C15—C18—H18A	109.5
C7—N2—Co1	126.28 (14)	C15—C18—H18B	109.5
C11—N2—Co1	117.45 (13)	C15—C18—H18C	109.5
C11—N2—C7	116.22 (18)	H18A—C18—H18B	109.5
C13—N3—Co2	121.99 (15)	H18A—C18—H18C	109.5
C17—N3—Co2	121.42 (14)	H18B—C18—H18C	109.5
C17—N3—C13	116.42 (19)	N4—C19—H19	118.3
C19—N4—Co2	122.63 (14)	N4—C19—C20	123.3 (2)
C23—N4—Co2	121.05 (14)	C20—C19—H19	118.3
C23—N4—C19	116.32 (18)	C19—C20—H20	119.8
N1—C1—H1	118.6	C19—C20—C21	120.3 (2)
N1—C1—C2	122.9 (2)	C21—C20—H20	119.8
C2—C1—H1	118.6	C20—C21—C24	121.2 (2)
C1—C2—H2	119.7	C22—C21—C20	116.3 (2)
C3—C2—C1	120.5 (3)	C22—C21—C24	122.6 (2)
C3—C2—H2	119.7	C21—C22—H22	119.8
C2—C3—C4	116.4 (3)	C21—C22—C23	120.4 (2)
C2—C3—C6	121.2 (3)	C23—C22—H22	119.8
C4—C3—C6	122.4 (3)	N4—C23—C22	123.3 (2)
C3—C4—H4	119.8	N4—C23—H23	118.3
C5—C4—C3	120.4 (3)	C22—C23—H23	118.3
C5—C4—H4	119.8	C21—C24—H24A	109.5
N1—C5—C4	123.0 (2)	C21—C24—H24B	109.5
N1—C5—H5	118.5	C21—C24—H24C	109.5
C4—C5—H5	118.5	H24A—C24—H24B	109.5
C3—C6—H6A	109.5	H24A—C24—H24C	109.5
C3—C6—H6B	109.5	H24B—C24—H24C	109.5
Co1—N1—C1—C2	179.9 (2)	C5—N1—C1—C2	−0.2 (4)
Co1—N1—C5—C4	−178.7 (2)	C6—C3—C4—C5	−179.4 (4)
Co1—N2—C7—C8	−177.52 (19)	C7—N2—C11—C10	−0.5 (3)
Co1—N2—C11—C10	177.07 (19)	C7—C8—C9—C10	0.0 (4)
Co2—N3—C13—C14	173.74 (19)	C7—C8—C9—C12	−180.0 (3)
Co2—N3—C17—C16	−173.79 (18)	C8—C9—C10—C11	−0.7 (4)
Co2—N4—C19—C20	−177.09 (18)	C9—C10—C11—N2	1.0 (4)
Co2—N4—C23—C22	177.27 (17)	C11—N2—C7—C8	−0.2 (4)
O1—S1—O2—Co2	105.8 (6)	C12—C9—C10—C11	179.3 (3)
O2—S1—O1—Co1	177.7 (3)	C13—N3—C17—C16	1.5 (3)
O3—S1—O1—Co1	−64.3 (4)	C13—C14—C15—C16	1.5 (4)
O3—S1—O2—Co2	−12.5 (6)	C13—C14—C15—C18	−178.5 (3)
O4—S1—O1—Co1	59.7 (4)	C14—C15—C16—C17	−1.5 (4)
O4—S1—O2—Co2	−135.3 (6)	C15—C16—C17—N3	0.0 (4)
N1—C1—C2—C3	−1.0 (4)	C17—N3—C13—C14	−1.5 (3)
N2—C7—C8—C9	0.4 (4)	C18—C15—C16—C17	178.5 (3)
N3—C13—C14—C15	0.0 (4)	C19—N4—C23—C22	−2.2 (3)
N4—C19—C20—C21	−0.5 (4)	C19—C20—C21—C22	−1.5 (3)
C1—N1—C5—C4	1.4 (4)	C19—C20—C21—C24	177.7 (2)
C1—C2—C3—C4	1.1 (5)	C20—C21—C22—C23	1.7 (3)
C1—C2—C3—C6	−179.5 (4)	C21—C22—C23—N4	0.2 (4)
C2—C3—C4—C5	0.0 (5)	C23—N4—C19—C20	2.4 (3)
C3—C4—C5—N1	−1.3 (5)	C24—C21—C22—C23	−177.5 (2)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C1—H1···O3	0.93	2.41	3.284 (3)	157
C5—H5···O4^i	0.93	2.45	3.355 (3)	165
C7—H7···S1^i	0.93	2.86	3.607 (2)	138
C7—H7···O4^i	0.93	2.45	3.368 (3)	169
C11—H11···O1	0.93	2.37	2.978 (3)	123
C13—H13···O3	0.93	2.59	3.308 (3)	135
C17—H17···S1^ii	0.93	2.87	3.632 (2)	140
C17—H17···O2^ii	0.93	2.52	3.031 (3)	115
C19—H19···O2^ii	0.93	2.48	3.044 (3)	119
C23—H23···O2	0.93	2.50	3.070 (3)	120

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

catena-Poly[[tetrakis(4-methylpyridine-κN)nickel(II)]-sulfato-κ²O:O'] (umd1307)

Crystal data

[Ni(SO4)(C6H7N)4]	F(000) = 2208
Mr = 527.27	Dx = 1.394 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 11.3610 (17) Å	Cell parameters from 9925 reflections
b = 18.546 (3) Å	θ = 3.1–25.7°
c = 24.178 (4) Å	µ = 0.89 mm^−1
β = 99.459 (5)°	T = 297 K
V = 5025.1 (13) Å^3	PRISM, green
Z = 8	0.25 × 0.19 × 0.12 mm

Data collection

Bruker D8 Venture CMOS diffractometer	4037 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.044
Absorption correction: multi-scan (SADABS; Bruker, 2016)	θmax = 25.7°, θmin = 2.9°
Tmin = 0.289, Tmax = 0.332	h = −13→13
62062 measured reflections	k = −22→22
4798 independent reflections	l = −29→29

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.029	w = 1/[σ^2(Fo^2) + (0.0338P)^2 + 6.8591P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.077	(Δ/σ)max = 0.001
S = 1.05	Δρmax = 0.53 e Å^−3
4798 reflections	Δρmin = −0.29 e Å^−3
314 parameters	Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00116 (10)
Primary atom site location: structure-invariant direct methods

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
Ni1	0.5000	0.5000	0.5000	0.02536 (11)
Ni2	0.5000	0.46852 (2)	0.7500	0.02357 (10)
S1	0.34019 (4)	0.47765 (3)	0.61271 (2)	0.02773 (13)
O1	0.42614 (12)	0.48641 (8)	0.57336 (6)	0.0335 (3)
O2	0.40988 (14)	0.46594 (9)	0.66890 (6)	0.0414 (4)
O3	0.27061 (16)	0.54326 (10)	0.61312 (8)	0.0602 (5)
O4	0.26541 (15)	0.41507 (10)	0.59764 (6)	0.0519 (5)
N1	0.48860 (15)	0.61365 (9)	0.50649 (7)	0.0334 (4)
N2	0.67325 (14)	0.49832 (9)	0.54977 (7)	0.0299 (4)
N3	0.38519 (14)	0.38311 (9)	0.76961 (7)	0.0300 (4)
N4	0.61420 (14)	0.54921 (9)	0.72508 (7)	0.0288 (4)
C1	0.5636 (2)	0.65898 (13)	0.48683 (10)	0.0480 (6)
H1	0.6231	0.6398	0.4690	0.058*
C2	0.5565 (3)	0.73261 (15)	0.49175 (13)	0.0664 (8)
H2	0.6113	0.7619	0.4778	0.080*
C3	0.4685 (3)	0.76356 (14)	0.51732 (13)	0.0640 (8)
C4	0.3904 (2)	0.71672 (14)	0.53641 (11)	0.0528 (6)
H4	0.3285	0.7348	0.5531	0.063*
C5	0.4031 (2)	0.64333 (12)	0.53101 (9)	0.0401 (5)
H5	0.3497	0.6131	0.5450	0.048*
C6	0.4574 (4)	0.84444 (18)	0.5235 (2)	0.1170 (17)
H6A	0.4079	0.8547	0.5511	0.176*
H6B	0.4222	0.8649	0.4882	0.176*
H6C	0.5351	0.8649	0.5351	0.176*
C7	0.7735 (2)	0.52382 (14)	0.53425 (9)	0.0426 (6)
H7	0.7683	0.5460	0.4994	0.051*
C8	0.8838 (2)	0.51860 (15)	0.56761 (10)	0.0482 (6)
H8	0.9503	0.5379	0.5552	0.058*
C9	0.89660 (19)	0.48533 (13)	0.61890 (9)	0.0406 (5)
C10	0.79391 (19)	0.45863 (13)	0.63449 (9)	0.0403 (5)
H10	0.7975	0.4353	0.6688	0.048*
C11	0.68613 (18)	0.46613 (12)	0.59981 (9)	0.0351 (5)
H11	0.6184	0.4478	0.6118	0.042*
C12	1.0162 (2)	0.4780 (2)	0.65665 (13)	0.0706 (9)
H12A	1.0691	0.5150	0.6478	0.106*
H12B	1.0497	0.4316	0.6511	0.106*
H12C	1.0057	0.4827	0.6951	0.106*
C13	0.41554 (19)	0.34230 (12)	0.81550 (9)	0.0369 (5)
H13	0.4887	0.3506	0.8382	0.044*
C14	0.3429 (2)	0.28850 (12)	0.83055 (10)	0.0436 (5)
H14	0.3679	0.2617	0.8628	0.052*
C15	0.2339 (2)	0.27407 (12)	0.79831 (10)	0.0425 (5)
C16	0.2046 (2)	0.31492 (13)	0.75013 (10)	0.0445 (6)
H16	0.1329	0.3067	0.7263	0.053*
C17	0.28103 (19)	0.36763 (12)	0.73722 (9)	0.0372 (5)
H17	0.2592	0.3938	0.7043	0.045*
C18	0.1496 (3)	0.21803 (15)	0.81438 (12)	0.0628 (8)
H18A	0.1937	0.1832	0.8389	0.094*
H18B	0.1098	0.1943	0.7812	0.094*
H18C	0.0915	0.2409	0.8332	0.094*
C19	0.57846 (19)	0.59043 (12)	0.68007 (9)	0.0365 (5)
H19	0.5000	0.5864	0.6619	0.044*
C20	0.6525 (2)	0.63862 (13)	0.65933 (10)	0.0450 (6)
H20	0.6233	0.6661	0.6279	0.054*
C21	0.7689 (2)	0.64654 (13)	0.68459 (10)	0.0460 (6)
C22	0.8049 (2)	0.60531 (14)	0.73190 (11)	0.0496 (6)
H22	0.8825	0.6095	0.7512	0.060*
C23	0.72652 (18)	0.55802 (13)	0.75068 (9)	0.0393 (5)
H23	0.7532	0.5310	0.7827	0.047*
C24	0.8539 (3)	0.69725 (18)	0.66225 (15)	0.0769 (9)
H24A	0.8092	0.7329	0.6388	0.115*
H24B	0.9029	0.6705	0.6408	0.115*
H24C	0.9035	0.7207	0.6930	0.115*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.02605 (19)	0.0310 (2)	0.01982 (17)	−0.00419 (14)	0.00613 (13)	0.00076 (14)
Ni2	0.02264 (18)	0.0295 (2)	0.01939 (17)	0.000	0.00592 (13)	0.000
S1	0.0242 (2)	0.0410 (3)	0.0189 (2)	−0.0030 (2)	0.00638 (18)	0.00281 (19)
O1	0.0305 (7)	0.0491 (9)	0.0233 (7)	−0.0041 (6)	0.0120 (6)	0.0016 (6)
O2	0.0447 (9)	0.0575 (10)	0.0203 (7)	−0.0109 (7)	0.0003 (6)	0.0057 (6)
O3	0.0561 (11)	0.0625 (12)	0.0703 (12)	0.0262 (9)	0.0347 (9)	0.0239 (10)
O4	0.0513 (10)	0.0692 (12)	0.0363 (9)	−0.0343 (9)	0.0103 (7)	−0.0053 (8)
N1	0.0380 (10)	0.0358 (10)	0.0274 (9)	−0.0045 (8)	0.0080 (7)	0.0007 (7)
N2	0.0303 (9)	0.0363 (9)	0.0237 (8)	−0.0044 (7)	0.0063 (7)	0.0000 (7)
N3	0.0312 (9)	0.0333 (9)	0.0275 (8)	0.0010 (7)	0.0109 (7)	0.0012 (7)
N4	0.0274 (8)	0.0322 (9)	0.0274 (8)	−0.0005 (7)	0.0066 (7)	−0.0019 (7)
C1	0.0565 (15)	0.0409 (13)	0.0527 (14)	−0.0096 (11)	0.0272 (12)	−0.0030 (11)
C2	0.088 (2)	0.0405 (14)	0.081 (2)	−0.0174 (14)	0.0443 (17)	−0.0010 (14)
C3	0.095 (2)	0.0347 (14)	0.0683 (18)	−0.0012 (14)	0.0320 (17)	−0.0005 (13)
C4	0.0682 (17)	0.0431 (14)	0.0522 (15)	0.0121 (12)	0.0248 (13)	0.0024 (11)
C5	0.0431 (12)	0.0412 (13)	0.0378 (12)	0.0015 (10)	0.0126 (10)	0.0053 (10)
C6	0.168 (4)	0.0375 (17)	0.166 (4)	−0.002 (2)	0.087 (4)	−0.008 (2)
C7	0.0413 (13)	0.0602 (15)	0.0267 (11)	−0.0148 (11)	0.0064 (9)	0.0049 (10)
C8	0.0338 (12)	0.0726 (17)	0.0394 (13)	−0.0201 (12)	0.0098 (10)	0.0004 (12)
C9	0.0299 (11)	0.0570 (15)	0.0347 (12)	−0.0019 (10)	0.0048 (9)	−0.0059 (10)
C10	0.0333 (11)	0.0581 (15)	0.0299 (11)	0.0037 (10)	0.0060 (9)	0.0090 (10)
C11	0.0275 (10)	0.0476 (13)	0.0308 (11)	−0.0019 (9)	0.0068 (8)	0.0084 (9)
C12	0.0308 (13)	0.121 (3)	0.0581 (18)	−0.0025 (15)	0.0028 (12)	−0.0044 (17)
C13	0.0388 (12)	0.0383 (12)	0.0350 (11)	0.0057 (9)	0.0100 (9)	0.0056 (9)
C14	0.0571 (15)	0.0367 (12)	0.0403 (13)	0.0051 (11)	0.0180 (11)	0.0110 (10)
C15	0.0560 (14)	0.0352 (12)	0.0413 (13)	−0.0092 (10)	0.0225 (11)	−0.0050 (10)
C16	0.0444 (13)	0.0507 (14)	0.0393 (12)	−0.0146 (11)	0.0096 (10)	−0.0013 (11)
C17	0.0389 (12)	0.0432 (13)	0.0301 (11)	−0.0060 (10)	0.0073 (9)	0.0038 (9)
C18	0.081 (2)	0.0537 (16)	0.0601 (17)	−0.0204 (15)	0.0295 (15)	0.0030 (13)
C19	0.0380 (12)	0.0347 (12)	0.0353 (11)	−0.0024 (9)	0.0017 (9)	0.0008 (9)
C20	0.0606 (15)	0.0385 (13)	0.0368 (12)	−0.0052 (11)	0.0106 (11)	0.0053 (10)
C21	0.0497 (14)	0.0419 (13)	0.0522 (14)	−0.0115 (11)	0.0254 (12)	−0.0024 (11)
C22	0.0311 (12)	0.0606 (16)	0.0582 (15)	−0.0091 (11)	0.0102 (11)	0.0040 (13)
C23	0.0296 (11)	0.0516 (14)	0.0368 (11)	−0.0036 (10)	0.0058 (9)	0.0065 (10)
C24	0.078 (2)	0.072 (2)	0.090 (2)	−0.0243 (17)	0.0430 (19)	0.0097 (17)

Geometric parameters (Å, º)

Ni1—O1^i	2.0984 (13)	C7—H7	0.9300
Ni1—O1	2.0984 (13)	C7—C8	1.377 (3)
Ni1—N1	2.1191 (18)	C8—H8	0.9300
Ni1—N1^i	2.1190 (18)	C8—C9	1.371 (3)
Ni1—N2	2.1318 (16)	C9—C10	1.376 (3)
Ni1—N2^i	2.1318 (16)	C9—C12	1.513 (3)
Ni2—O2^ii	2.0581 (14)	C10—H10	0.9300
Ni2—O2	2.0581 (14)	C10—C11	1.373 (3)
Ni2—N3	2.1537 (17)	C11—H11	0.9300
Ni2—N3^ii	2.1537 (17)	C12—H12A	0.9600
Ni2—N4^ii	2.1313 (16)	C12—H12B	0.9600
Ni2—N4	2.1313 (17)	C12—H12C	0.9600
S1—O1	1.4800 (13)	C13—H13	0.9300
S1—O2	1.4719 (15)	C13—C14	1.381 (3)
S1—O3	1.4520 (18)	C14—H14	0.9300
S1—O4	1.4491 (16)	C14—C15	1.377 (3)
N1—C1	1.338 (3)	C15—C16	1.384 (3)
N1—C5	1.337 (3)	C15—C18	1.507 (3)
N2—C7	1.342 (3)	C16—H16	0.9300
N2—C11	1.335 (3)	C16—C17	1.377 (3)
N3—C13	1.341 (3)	C17—H17	0.9300
N3—C17	1.338 (3)	C18—H18A	0.9600
N4—C19	1.337 (3)	C18—H18B	0.9600
N4—C23	1.334 (3)	C18—H18C	0.9600
C1—H1	0.9300	C19—H19	0.9300
C1—C2	1.374 (4)	C19—C20	1.377 (3)
C2—H2	0.9300	C20—H20	0.9300
C2—C3	1.384 (4)	C20—C21	1.370 (3)
C3—C4	1.374 (4)	C21—C22	1.381 (4)
C3—C6	1.515 (4)	C21—C24	1.510 (3)
C4—H4	0.9300	C22—H22	0.9300
C4—C5	1.377 (3)	C22—C23	1.379 (3)
C5—H5	0.9300	C23—H23	0.9300
C6—H6A	0.9600	C24—H24A	0.9600
C6—H6B	0.9600	C24—H24B	0.9600
C6—H6C	0.9600	C24—H24C	0.9600
O1^i—Ni1—O1	180.0	C3—C6—H6C	109.5
O1—Ni1—N1	91.10 (6)	H6A—C6—H6B	109.5
O1^i—Ni1—N1	88.90 (6)	H6A—C6—H6C	109.5
O1—Ni1—N1^i	88.90 (6)	H6B—C6—H6C	109.5
O1^i—Ni1—N1^i	91.10 (6)	N2—C7—H7	118.5
O1^i—Ni1—N2^i	88.94 (6)	N2—C7—C8	122.9 (2)
O1^i—Ni1—N2	91.06 (6)	C8—C7—H7	118.5
O1—Ni1—N2^i	91.06 (6)	C7—C8—H8	119.6
O1—Ni1—N2	88.94 (6)	C9—C8—C7	120.8 (2)
N1^i—Ni1—N1	180.00 (9)	C9—C8—H8	119.6
N1—Ni1—N2	91.99 (7)	C8—C9—C10	116.2 (2)
N1^i—Ni1—N2^i	91.99 (7)	C8—C9—C12	122.5 (2)
N1^i—Ni1—N2	88.01 (7)	C10—C9—C12	121.3 (2)
N1—Ni1—N2^i	88.01 (7)	C9—C10—H10	119.7
N2^i—Ni1—N2	180.0	C11—C10—C9	120.5 (2)
O2^ii—Ni2—O2	177.34 (9)	C11—C10—H10	119.7
O2^ii—Ni2—N3^ii	88.18 (6)	N2—C11—C10	123.55 (19)
O2^ii—Ni2—N3	89.86 (7)	N2—C11—H11	118.2
O2—Ni2—N3	88.18 (6)	C10—C11—H11	118.2
O2—Ni2—N3^ii	89.86 (7)	C9—C12—H12A	109.5
O2^ii—Ni2—N4^ii	88.72 (6)	C9—C12—H12B	109.5
O2—Ni2—N4	88.72 (6)	C9—C12—H12C	109.5
O2^ii—Ni2—N4	93.16 (6)	H12A—C12—H12B	109.5
O2—Ni2—N4^ii	93.15 (6)	H12A—C12—H12C	109.5
N3^ii—Ni2—N3	85.30 (9)	H12B—C12—H12C	109.5
N4—Ni2—N3^ii	92.02 (6)	N3—C13—H13	118.6
N4^ii—Ni2—N3^ii	175.91 (6)	N3—C13—C14	122.8 (2)
N4—Ni2—N3	175.91 (6)	C14—C13—H13	118.6
N4^ii—Ni2—N3	92.02 (6)	C13—C14—H14	119.6
N4^ii—Ni2—N4	90.81 (9)	C15—C14—C13	120.8 (2)
O2—S1—O1	107.33 (9)	C15—C14—H14	119.6
O3—S1—O1	109.26 (9)	C14—C15—C16	116.1 (2)
O3—S1—O2	109.15 (11)	C14—C15—C18	122.6 (2)
O4—S1—O1	110.35 (9)	C16—C15—C18	121.3 (2)
O4—S1—O2	108.55 (10)	C15—C16—H16	119.8
O4—S1—O3	112.06 (12)	C17—C16—C15	120.4 (2)
S1—O1—Ni1	162.62 (9)	C17—C16—H16	119.8
S1—O2—Ni2	169.73 (12)	N3—C17—C16	123.3 (2)
C1—N1—Ni1	123.25 (15)	N3—C17—H17	118.3
C5—N1—Ni1	119.99 (14)	C16—C17—H17	118.3
C5—N1—C1	116.8 (2)	C15—C18—H18A	109.5
C7—N2—Ni1	125.74 (14)	C15—C18—H18B	109.5
C11—N2—Ni1	118.13 (13)	C15—C18—H18C	109.5
C11—N2—C7	116.04 (18)	H18A—C18—H18B	109.5
C13—N3—Ni2	120.98 (14)	H18A—C18—H18C	109.5
C17—N3—Ni2	122.56 (14)	H18B—C18—H18C	109.5
C17—N3—C13	116.46 (18)	N4—C19—H19	118.5
C19—N4—Ni2	120.92 (14)	N4—C19—C20	123.0 (2)
C23—N4—Ni2	122.36 (14)	C20—C19—H19	118.5
C23—N4—C19	116.56 (18)	C19—C20—H20	119.7
N1—C1—H1	118.5	C21—C20—C19	120.7 (2)
N1—C1—C2	123.0 (2)	C21—C20—H20	119.7
C2—C1—H1	118.5	C20—C21—C22	116.2 (2)
C1—C2—H2	119.8	C20—C21—C24	122.3 (2)
C1—C2—C3	120.5 (2)	C22—C21—C24	121.5 (2)
C3—C2—H2	119.8	C21—C22—H22	119.8
C2—C3—C6	122.2 (3)	C23—C22—C21	120.4 (2)
C4—C3—C2	116.2 (2)	C23—C22—H22	119.8
C4—C3—C6	121.6 (3)	N4—C23—C22	123.1 (2)
C3—C4—H4	119.7	N4—C23—H23	118.5
C3—C4—C5	120.7 (2)	C22—C23—H23	118.5
C5—C4—H4	119.7	C21—C24—H24A	109.5
N1—C5—C4	122.9 (2)	C21—C24—H24B	109.5
N1—C5—H5	118.5	C21—C24—H24C	109.5
C4—C5—H5	118.5	H24A—C24—H24B	109.5
C3—C6—H6A	109.5	H24A—C24—H24C	109.5
C3—C6—H6B	109.5	H24B—C24—H24C	109.5
Ni1—N1—C1—C2	−179.2 (2)	C5—N1—C1—C2	1.0 (4)
Ni1—N1—C5—C4	−179.76 (19)	C6—C3—C4—C5	−179.2 (3)
Ni1—N2—C7—C8	−177.41 (19)	C7—N2—C11—C10	0.1 (3)
Ni1—N2—C11—C10	176.88 (18)	C7—C8—C9—C10	−0.4 (4)
Ni2—N3—C13—C14	177.94 (16)	C7—C8—C9—C12	179.6 (3)
Ni2—N3—C17—C16	−177.65 (17)	C8—C9—C10—C11	−0.3 (4)
Ni2—N4—C19—C20	−173.89 (17)	C9—C10—C11—N2	0.5 (4)
Ni2—N4—C23—C22	173.78 (19)	C11—N2—C7—C8	−0.9 (3)
O1—S1—O2—Ni2	103.4 (6)	C12—C9—C10—C11	179.7 (2)
O2—S1—O1—Ni1	176.0 (3)	C13—N3—C17—C16	2.5 (3)
O3—S1—O1—Ni1	−65.7 (4)	C13—C14—C15—C16	1.7 (3)
O3—S1—O2—Ni2	−15.0 (6)	C13—C14—C15—C18	−177.4 (2)
O4—S1—O1—Ni1	57.9 (4)	C14—C15—C16—C17	−1.5 (3)
O4—S1—O2—Ni2	−137.4 (5)	C15—C16—C17—N3	−0.7 (4)
N1—C1—C2—C3	−0.8 (5)	C17—N3—C13—C14	−2.2 (3)
N2—C7—C8—C9	1.1 (4)	C18—C15—C16—C17	177.7 (2)
N3—C13—C14—C15	0.1 (3)	C19—N4—C23—C22	−1.7 (3)
N4—C19—C20—C21	0.0 (4)	C19—C20—C21—C22	−1.6 (4)
C1—N1—C5—C4	0.0 (3)	C19—C20—C21—C24	178.3 (2)
C1—C2—C3—C4	−0.5 (5)	C20—C21—C22—C23	1.6 (4)
C1—C2—C3—C6	−179.9 (3)	C21—C22—C23—N4	0.1 (4)
C2—C3—C4—C5	1.5 (4)	C23—N4—C19—C20	1.7 (3)
C3—C4—C5—N1	−1.3 (4)	C24—C21—C22—C23	−178.4 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C1—H1···O1^i	0.93	2.58	3.075 (3)	114
C1—H1···O4^i	0.93	2.43	3.337 (3)	165
C5—H5···O1	0.93	2.56	3.082 (3)	116
C5—H5···O3	0.93	2.38	3.261 (3)	157
C7—H7···S1^i	0.93	2.82	3.576 (2)	139
C7—H7···O4^i	0.93	2.43	3.345 (3)	170
C11—H11···O1	0.93	2.34	2.942 (2)	122
C13—H13···O2^ii	0.93	2.45	3.015 (3)	119
C17—H17···O2	0.93	2.44	2.999 (3)	119
C19—H19···S1	0.93	2.84	3.593 (2)	139
C19—H19···O2	0.93	2.47	2.984 (3)	115
C23—H23···O3^ii	0.93	2.59	3.299 (3)	134

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

Di-µ-sulfato-κ⁴O:O-bis[tris(4-methylpyridine-κN)copper(II)] (umd1301_a)

Crystal data

[Cu2(SO4)2(C6H7N)6]	F(000) = 908
Mr = 877.95	Dx = 1.546 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 9.1304 (8) Å	Cell parameters from 9831 reflections
b = 21.2148 (19) Å	θ = 2.9–25.7°
c = 9.9359 (8) Å	µ = 1.30 mm^−1
β = 101.544 (3)°	T = 200 K
V = 1885.6 (3) Å^3	BLOCK, blue
Z = 2	0.28 × 0.14 × 0.11 mm

Data collection

Bruker D8 Venture CMOS diffractometer	3110 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.053
Absorption correction: multi-scan (SADABS; Bruker, 2016)	θmax = 25.7°, θmin = 3.4°
Tmin = 0.380, Tmax = 0.429	h = −11→11
59469 measured reflections	k = −25→25
3580 independent reflections	l = −12→12

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.027	w = 1/[σ^2(Fo^2) + (0.0237P)^2 + 2.015P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.065	(Δ/σ)max = 0.003
S = 1.06	Δρmax = 0.27 e Å^−3
3580 reflections	Δρmin = −0.31 e Å^−3
248 parameters	Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0044 (5)
Primary atom site location: structure-invariant direct methods

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
Cu1	0.34858 (3)	0.54221 (2)	0.48079 (2)	0.01881 (10)
S1	0.30849 (6)	0.42609 (2)	0.63867 (5)	0.02033 (13)
O1	0.42042 (15)	0.46049 (7)	0.56673 (14)	0.0193 (3)
O2	0.2810 (2)	0.36429 (8)	0.57543 (19)	0.0404 (4)
O3	0.37729 (18)	0.42162 (8)	0.78368 (15)	0.0336 (4)
O4	0.17490 (17)	0.46582 (8)	0.61602 (16)	0.0309 (4)
N1	0.41898 (19)	0.59060 (8)	0.65957 (17)	0.0213 (4)
N2	0.25128 (19)	0.62219 (8)	0.39875 (17)	0.0220 (4)
N3	0.25106 (19)	0.49886 (8)	0.30406 (17)	0.0199 (4)
C1	0.5258 (2)	0.63458 (10)	0.6657 (2)	0.0245 (5)
H1	0.5709	0.6403	0.5883	0.029*
C2	0.5725 (3)	0.67179 (10)	0.7800 (2)	0.0261 (5)
H2	0.6478	0.7027	0.7795	0.031*
C3	0.5105 (3)	0.66455 (10)	0.8957 (2)	0.0268 (5)
C4	0.4017 (3)	0.61830 (11)	0.8888 (2)	0.0304 (5)
H4	0.3564	0.6111	0.9656	0.037*
C5	0.3590 (2)	0.58275 (10)	0.7717 (2)	0.0257 (5)
H5	0.2843	0.5514	0.7699	0.031*
C6	0.5586 (3)	0.70482 (12)	1.0209 (2)	0.0409 (6)
H6A	0.4706	0.7244	1.0460	0.061*
H6B	0.6267	0.7377	1.0013	0.061*
H6C	0.6099	0.6786	1.0971	0.061*
C7	0.3149 (3)	0.66404 (11)	0.3272 (2)	0.0292 (5)
H7	0.4151	0.6572	0.3175	0.035*
C8	0.2403 (3)	0.71650 (11)	0.2672 (2)	0.0319 (5)
H8	0.2893	0.7450	0.2172	0.038*
C9	0.0942 (3)	0.72788 (10)	0.2794 (2)	0.0276 (5)
C10	0.0286 (2)	0.68434 (11)	0.3534 (2)	0.0269 (5)
H10	−0.0713	0.6902	0.3649	0.032*
C11	0.1090 (2)	0.63269 (10)	0.4097 (2)	0.0256 (5)
H11	0.0618	0.6030	0.4587	0.031*
C12	0.0077 (3)	0.78367 (13)	0.2126 (3)	0.0501 (7)
H12A	0.0771	0.8149	0.1884	0.075*
H12B	−0.0488	0.8025	0.2765	0.075*
H12C	−0.0616	0.7700	0.1293	0.075*
C13	0.1195 (2)	0.46930 (10)	0.2929 (2)	0.0245 (5)
H13	0.0717	0.4692	0.3695	0.029*
C14	0.0515 (2)	0.43909 (11)	0.1740 (2)	0.0270 (5)
H14	−0.0426	0.4192	0.1694	0.032*
C15	0.1192 (2)	0.43750 (10)	0.0612 (2)	0.0236 (5)
C16	0.2530 (2)	0.46990 (10)	0.0720 (2)	0.0245 (5)
H16	0.3020	0.4713	−0.0038	0.029*
C17	0.3146 (2)	0.50015 (10)	0.1932 (2)	0.0225 (4)
H17	0.4054	0.5228	0.1984	0.027*
C18	0.0528 (3)	0.40159 (12)	−0.0668 (2)	0.0364 (6)
H18A	0.0920	0.4184	−0.1445	0.055*
H18B	−0.0562	0.4061	−0.0855	0.055*
H18C	0.0793	0.3569	−0.0541	0.055*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.01960 (14)	0.02127 (15)	0.01567 (14)	−0.00091 (10)	0.00378 (9)	−0.00101 (10)
S1	0.0188 (3)	0.0233 (3)	0.0215 (3)	−0.0043 (2)	0.0102 (2)	0.0006 (2)
O1	0.0173 (7)	0.0230 (7)	0.0193 (7)	−0.0034 (6)	0.0077 (6)	0.0030 (6)
O2	0.0462 (10)	0.0296 (9)	0.0547 (11)	−0.0177 (8)	0.0322 (9)	−0.0132 (8)
O3	0.0314 (9)	0.0492 (11)	0.0219 (8)	−0.0029 (8)	0.0091 (7)	0.0118 (7)
O4	0.0186 (8)	0.0425 (10)	0.0329 (9)	0.0013 (7)	0.0086 (7)	0.0002 (7)
N1	0.0229 (9)	0.0223 (9)	0.0192 (9)	0.0017 (7)	0.0051 (7)	−0.0010 (7)
N2	0.0213 (9)	0.0234 (9)	0.0210 (9)	−0.0024 (7)	0.0034 (7)	−0.0016 (7)
N3	0.0200 (9)	0.0217 (9)	0.0178 (8)	−0.0001 (7)	0.0032 (7)	0.0005 (7)
C1	0.0272 (11)	0.0261 (11)	0.0217 (11)	−0.0009 (9)	0.0089 (9)	0.0000 (9)
C2	0.0285 (12)	0.0236 (11)	0.0263 (11)	−0.0032 (9)	0.0058 (9)	−0.0005 (9)
C3	0.0381 (13)	0.0207 (11)	0.0206 (11)	0.0049 (10)	0.0037 (9)	−0.0013 (9)
C4	0.0429 (14)	0.0293 (12)	0.0235 (11)	−0.0005 (11)	0.0175 (10)	−0.0016 (9)
C5	0.0280 (12)	0.0258 (12)	0.0262 (11)	−0.0026 (9)	0.0121 (9)	−0.0023 (9)
C6	0.0651 (18)	0.0314 (14)	0.0252 (12)	−0.0027 (13)	0.0069 (12)	−0.0064 (11)
C7	0.0233 (11)	0.0326 (13)	0.0334 (12)	−0.0029 (10)	0.0096 (10)	0.0005 (10)
C8	0.0328 (13)	0.0282 (12)	0.0365 (13)	−0.0069 (10)	0.0109 (10)	0.0056 (10)
C9	0.0324 (12)	0.0218 (11)	0.0282 (12)	−0.0013 (10)	0.0048 (10)	−0.0036 (9)
C10	0.0220 (11)	0.0298 (12)	0.0297 (12)	−0.0013 (9)	0.0071 (9)	−0.0044 (10)
C11	0.0263 (11)	0.0254 (11)	0.0261 (11)	−0.0053 (9)	0.0077 (9)	−0.0008 (9)
C12	0.0527 (17)	0.0364 (15)	0.0621 (19)	0.0109 (13)	0.0135 (15)	0.0147 (14)
C13	0.0227 (11)	0.0292 (12)	0.0228 (11)	−0.0013 (9)	0.0069 (9)	−0.0004 (9)
C14	0.0218 (11)	0.0277 (12)	0.0312 (12)	−0.0065 (9)	0.0043 (9)	−0.0021 (10)
C15	0.0259 (11)	0.0210 (11)	0.0217 (11)	0.0029 (9)	−0.0003 (9)	−0.0012 (9)
C16	0.0257 (11)	0.0308 (12)	0.0171 (10)	0.0020 (9)	0.0049 (9)	0.0001 (9)
C17	0.0209 (10)	0.0260 (11)	0.0205 (10)	−0.0009 (9)	0.0041 (8)	0.0035 (9)
C18	0.0399 (14)	0.0375 (14)	0.0287 (13)	−0.0038 (11)	−0.0004 (11)	−0.0097 (11)

Geometric parameters (Å, º)

Cu1—O1	1.9853 (14)	C6—H6B	0.9800
Cu1—O1^i	2.2525 (14)	C6—H6C	0.9800
Cu1—N1	2.0408 (17)	C7—H7	0.9500
Cu1—N2	2.0106 (18)	C7—C8	1.377 (3)
Cu1—N3	2.0240 (17)	C8—H8	0.9500
S1—O1	1.5428 (14)	C8—C9	1.385 (3)
S1—O2	1.4538 (17)	C9—C10	1.388 (3)
S1—O3	1.4551 (16)	C9—C12	1.502 (3)
S1—O4	1.4625 (16)	C10—H10	0.9500
O1—Cu1^i	2.2525 (14)	C10—C11	1.374 (3)
N1—C1	1.342 (3)	C11—H11	0.9500
N1—C5	1.346 (3)	C12—H12A	0.9800
N2—C7	1.340 (3)	C12—H12B	0.9800
N2—C11	1.344 (3)	C12—H12C	0.9800
N3—C13	1.340 (3)	C13—H13	0.9500
N3—C17	1.344 (3)	C13—C14	1.378 (3)
C1—H1	0.9500	C14—H14	0.9500
C1—C2	1.378 (3)	C14—C15	1.385 (3)
C2—H2	0.9500	C15—C16	1.387 (3)
C2—C3	1.388 (3)	C15—C18	1.503 (3)
C3—C4	1.388 (3)	C16—H16	0.9500
C3—C6	1.500 (3)	C16—C17	1.381 (3)
C4—H4	0.9500	C17—H17	0.9500
C4—C5	1.376 (3)	C18—H18A	0.9800
C5—H5	0.9500	C18—H18B	0.9800
C6—H6A	0.9800	C18—H18C	0.9800
O1—Cu1—O1^i	79.94 (6)	H6A—C6—H6B	109.5
O1—Cu1—N1	92.61 (6)	H6A—C6—H6C	109.5
O1—Cu1—N2	172.98 (6)	H6B—C6—H6C	109.5
O1—Cu1—N3	91.51 (6)	N2—C7—H7	118.8
N1—Cu1—O1^i	92.88 (6)	N2—C7—C8	122.4 (2)
N2—Cu1—O1^i	107.02 (6)	C8—C7—H7	118.8
N2—Cu1—N1	88.00 (7)	C7—C8—H8	119.8
N2—Cu1—N3	87.12 (7)	C7—C8—C9	120.3 (2)
N3—Cu1—O1^i	94.26 (6)	C9—C8—H8	119.8
N3—Cu1—N1	172.28 (7)	C8—C9—C10	117.1 (2)
O2—S1—O1	107.41 (9)	C8—C9—C12	121.9 (2)
O2—S1—O3	111.85 (11)	C10—C9—C12	120.9 (2)
O2—S1—O4	112.76 (10)	C9—C10—H10	120.2
O3—S1—O1	107.15 (9)	C11—C10—C9	119.7 (2)
O3—S1—O4	111.80 (10)	C11—C10—H10	120.2
O4—S1—O1	105.39 (9)	N2—C11—C10	123.0 (2)
Cu1—O1—Cu1^i	100.06 (5)	N2—C11—H11	118.5
S1—O1—Cu1	114.83 (8)	C10—C11—H11	118.5
S1—O1—Cu1^i	145.08 (9)	C9—C12—H12A	109.5
C1—N1—Cu1	119.26 (14)	C9—C12—H12B	109.5
C1—N1—C5	117.40 (18)	C9—C12—H12C	109.5
C5—N1—Cu1	123.27 (15)	H12A—C12—H12B	109.5
C7—N2—Cu1	124.81 (15)	H12A—C12—H12C	109.5
C7—N2—C11	117.51 (19)	H12B—C12—H12C	109.5
C11—N2—Cu1	117.56 (14)	N3—C13—H13	119.0
C13—N3—Cu1	121.04 (14)	N3—C13—C14	122.1 (2)
C13—N3—C17	117.95 (18)	C14—C13—H13	119.0
C17—N3—Cu1	120.98 (14)	C13—C14—H14	119.8
N1—C1—H1	118.7	C13—C14—C15	120.5 (2)
N1—C1—C2	122.6 (2)	C15—C14—H14	119.8
C2—C1—H1	118.7	C14—C15—C16	117.06 (19)
C1—C2—H2	119.7	C14—C15—C18	121.8 (2)
C1—C2—C3	120.6 (2)	C16—C15—C18	121.1 (2)
C3—C2—H2	119.7	C15—C16—H16	120.1
C2—C3—C4	116.4 (2)	C17—C16—C15	119.7 (2)
C2—C3—C6	121.6 (2)	C17—C16—H16	120.1
C4—C3—C6	122.1 (2)	N3—C17—C16	122.55 (19)
C3—C4—H4	119.7	N3—C17—H17	118.7
C5—C4—C3	120.5 (2)	C16—C17—H17	118.7
C5—C4—H4	119.7	C15—C18—H18A	109.5
N1—C5—C4	122.6 (2)	C15—C18—H18B	109.5
N1—C5—H5	118.7	C15—C18—H18C	109.5
C4—C5—H5	118.7	H18A—C18—H18B	109.5
C3—C6—H6A	109.5	H18A—C18—H18C	109.5
C3—C6—H6B	109.5	H18B—C18—H18C	109.5
C3—C6—H6C	109.5
Cu1—N1—C1—C2	175.95 (17)	C2—C3—C4—C5	−0.6 (3)
Cu1—N1—C5—C4	−176.14 (17)	C3—C4—C5—N1	0.0 (4)
Cu1—N2—C7—C8	176.59 (17)	C5—N1—C1—C2	−1.2 (3)
Cu1—N2—C11—C10	−177.43 (17)	C6—C3—C4—C5	179.2 (2)
Cu1—N3—C13—C14	−179.55 (16)	C7—N2—C11—C10	−1.1 (3)
Cu1—N3—C17—C16	178.49 (16)	C7—C8—C9—C10	−0.2 (3)
O2—S1—O1—Cu1^i	−60.22 (17)	C7—C8—C9—C12	−178.5 (2)
O2—S1—O1—Cu1	122.28 (11)	C8—C9—C10—C11	−0.3 (3)
O3—S1—O1—Cu1	−117.39 (10)	C9—C10—C11—N2	1.0 (3)
O3—S1—O1—Cu1^i	60.10 (17)	C11—N2—C7—C8	0.6 (3)
O4—S1—O1—Cu1^i	179.32 (14)	C12—C9—C10—C11	178.0 (2)
O4—S1—O1—Cu1	1.82 (11)	C13—N3—C17—C16	−3.1 (3)
N1—C1—C2—C3	0.6 (3)	C13—C14—C15—C16	−3.0 (3)
N2—C7—C8—C9	0.1 (4)	C13—C14—C15—C18	176.1 (2)
N3—C13—C14—C15	1.0 (3)	C14—C15—C16—C17	2.0 (3)
C1—N1—C5—C4	0.9 (3)	C15—C16—C17—N3	1.1 (3)
C1—C2—C3—C4	0.3 (3)	C17—N3—C13—C14	2.0 (3)
C1—C2—C3—C6	−179.5 (2)	C18—C15—C16—C17	−177.2 (2)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C1—H1···O2^i	0.95	2.32	3.247 (3)	166
C5—H5···O4	0.95	2.45	3.214 (3)	137
C10—H10···O2^ii	0.95	2.41	3.218 (3)	143
C11—H11···O4^ii	0.95	2.59	3.299 (3)	132
C13—H13···O4	0.95	2.44	3.149 (3)	131
C16—H16···O3^iii	0.95	2.57	3.441 (3)	152
C17—H17···O1^i	0.95	2.57	3.152 (2)	120
C17—H17···O3^i	0.95	2.28	3.235 (3)	178

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

catena-Poly[[bis(4-methylpyridine-κN)zinc(II)]-sulfato-κ²O:O'] (UMD1448_a)

Crystal data

[Zn(SO4)(C6H7N)2]	F(000) = 712
Mr = 347.68	Dx = 1.635 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 14.9703 (10) Å	Cell parameters from 9901 reflections
b = 9.7229 (7) Å	θ = 3.0–25.4°
c = 9.8290 (6) Å	µ = 1.90 mm^−1
β = 99.161 (2)°	T = 295 K
V = 1412.41 (16) Å^3	BLOCK, colourless
Z = 4	0.33 × 0.18 × 0.17 mm

Data collection

Bruker D8 Venture CMOS diffractometer	2245 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.047
Absorption correction: multi-scan (SADABS; Bruker, 2016)	θmax = 25.4°, θmin = 3.0°
Tmin = 0.368, Tmax = 0.429	h = −18→18
36405 measured reflections	k = −11→11
2587 independent reflections	l = −11→11

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.029	w = 1/[σ^2(Fo^2) + (0.0106P)^2 + 2.2444P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.063	(Δ/σ)max = 0.001
S = 1.05	Δρmax = 0.28 e Å^−3
2587 reflections	Δρmin = −0.26 e Å^−3
184 parameters	Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0064 (4)
Primary atom site location: structure-invariant direct methods

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
Zn1	0.73426 (2)	0.67083 (3)	0.34428 (3)	0.03279 (12)
S1	0.77109 (4)	0.91047 (7)	0.56007 (6)	0.03436 (17)
O1	0.75464 (16)	0.8521 (2)	0.41889 (19)	0.0534 (6)
O2	0.86570 (14)	0.9318 (3)	0.6042 (3)	0.0683 (7)
O3	0.71701 (16)	1.0322 (2)	0.5637 (2)	0.0584 (6)
O4	0.73861 (14)	0.8018 (2)	0.64984 (18)	0.0452 (5)
N1	0.60062 (15)	0.6304 (2)	0.3468 (2)	0.0400 (5)
N2	0.81748 (15)	0.5253 (2)	0.4368 (2)	0.0353 (5)
C1	0.5570 (2)	0.6899 (3)	0.4395 (3)	0.0506 (8)
H1A	0.5906	0.7376	0.5123	0.061*
C2	0.4647 (2)	0.6836 (3)	0.4320 (3)	0.0510 (8)
H2A	0.4372	0.7274	0.4986	0.061*
C3	0.41246 (18)	0.6127 (3)	0.3264 (3)	0.0406 (7)
C4	0.45827 (19)	0.5495 (3)	0.2325 (3)	0.0490 (8)
H4A	0.4262	0.4995	0.1601	0.059*
C5	0.5506 (2)	0.5595 (3)	0.2445 (3)	0.0466 (7)
H5A	0.5796	0.5157	0.1796	0.056*
C6	0.3116 (2)	0.6041 (4)	0.3144 (4)	0.0618 (9)
H6A	0.2909	0.6711	0.3741	0.093*
H6B	0.2948	0.5138	0.3406	0.093*
H6C	0.2844	0.6220	0.2209	0.093*
C7	0.8198 (2)	0.3996 (3)	0.3815 (3)	0.0465 (7)
H7A	0.7821	0.3813	0.2987	0.056*
C8	0.8752 (2)	0.2967 (3)	0.4412 (3)	0.0477 (7)
H8A	0.8738	0.2107	0.3993	0.057*
C9	0.93307 (17)	0.3198 (3)	0.5629 (3)	0.0381 (6)
C10	0.92991 (19)	0.4486 (3)	0.6201 (3)	0.0449 (7)
H10A	0.9670	0.4688	0.7028	0.054*
C11	0.87254 (19)	0.5478 (3)	0.5561 (3)	0.0418 (7)
H11A	0.8719	0.6338	0.5973	0.050*
C12	0.9960 (2)	0.2102 (3)	0.6282 (4)	0.0561 (9)
H12A	1.0340	0.1801	0.5641	0.084*
H12B	0.9615	0.1338	0.6534	0.084*
H12C	1.0329	0.2465	0.7091	0.084*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.03253 (18)	0.03542 (19)	0.02896 (17)	−0.00093 (13)	0.00042 (12)	0.00190 (13)
S1	0.0396 (4)	0.0349 (4)	0.0276 (3)	−0.0059 (3)	0.0023 (3)	−0.0029 (3)
O1	0.0915 (17)	0.0413 (12)	0.0273 (10)	−0.0098 (11)	0.0094 (10)	−0.0040 (9)
O2	0.0416 (12)	0.0901 (19)	0.0710 (16)	−0.0201 (13)	0.0020 (11)	−0.0040 (14)
O3	0.0808 (16)	0.0455 (13)	0.0483 (13)	0.0172 (12)	0.0084 (11)	−0.0002 (10)
O4	0.0614 (13)	0.0453 (12)	0.0276 (10)	−0.0145 (10)	0.0038 (9)	0.0006 (8)
N1	0.0355 (12)	0.0463 (14)	0.0371 (13)	−0.0036 (10)	0.0024 (10)	0.0001 (11)
N2	0.0371 (12)	0.0349 (12)	0.0319 (12)	−0.0033 (10)	−0.0008 (9)	0.0030 (10)
C1	0.0433 (16)	0.064 (2)	0.0440 (17)	−0.0114 (15)	0.0053 (13)	−0.0160 (15)
C2	0.0433 (17)	0.060 (2)	0.0517 (18)	−0.0053 (15)	0.0147 (14)	−0.0157 (16)
C3	0.0346 (14)	0.0445 (16)	0.0415 (16)	−0.0054 (13)	0.0028 (12)	0.0045 (13)
C4	0.0399 (16)	0.062 (2)	0.0435 (17)	−0.0141 (15)	0.0021 (13)	−0.0104 (15)
C5	0.0449 (17)	0.0548 (19)	0.0411 (16)	−0.0053 (14)	0.0099 (13)	−0.0113 (14)
C6	0.0374 (17)	0.077 (2)	0.071 (2)	−0.0071 (17)	0.0090 (16)	−0.0064 (19)
C7	0.0587 (19)	0.0421 (17)	0.0330 (15)	−0.0027 (14)	−0.0102 (13)	−0.0016 (13)
C8	0.064 (2)	0.0331 (16)	0.0420 (17)	0.0021 (14)	−0.0041 (14)	−0.0022 (13)
C9	0.0328 (14)	0.0377 (15)	0.0429 (16)	−0.0051 (12)	0.0031 (11)	0.0096 (13)
C10	0.0447 (16)	0.0421 (17)	0.0412 (16)	−0.0048 (13)	−0.0135 (13)	0.0006 (13)
C11	0.0429 (16)	0.0363 (15)	0.0426 (16)	−0.0049 (13)	−0.0039 (13)	−0.0015 (13)
C12	0.0490 (18)	0.0463 (19)	0.068 (2)	0.0035 (15)	−0.0045 (16)	0.0178 (16)

Geometric parameters (Å, º)

Zn1—O1	1.915 (2)	C4—H4A	0.9300
Zn1—O4^i	1.9410 (18)	C4—C5	1.372 (4)
Zn1—N1	2.043 (2)	C5—H5A	0.9300
Zn1—N2	2.005 (2)	C6—H6A	0.9600
S1—O1	1.483 (2)	C6—H6B	0.9600
S1—O2	1.429 (2)	C6—H6C	0.9600
S1—O3	1.438 (2)	C7—H7A	0.9300
S1—O4	1.506 (2)	C7—C8	1.370 (4)
O4—Zn1^ii	1.9409 (18)	C8—H8A	0.9300
N1—C1	1.334 (4)	C8—C9	1.379 (4)
N1—C5	1.344 (4)	C9—C10	1.377 (4)
N2—C7	1.341 (4)	C9—C12	1.498 (4)
N2—C11	1.340 (3)	C10—H10A	0.9300
C1—H1A	0.9300	C10—C11	1.375 (4)
C1—C2	1.374 (4)	C11—H11A	0.9300
C2—H2A	0.9300	C12—H12A	0.9600
C2—C3	1.381 (4)	C12—H12B	0.9600
C3—C4	1.379 (4)	C12—H12C	0.9600
C3—C6	1.498 (4)
O1—Zn1—O4^i	102.86 (8)	C5—C4—H4A	119.6
O1—Zn1—N1	105.61 (10)	N1—C5—C4	122.3 (3)
O1—Zn1—N2	115.24 (9)	N1—C5—H5A	118.8
O4^i—Zn1—N1	102.98 (9)	C4—C5—H5A	118.8
O4^i—Zn1—N2	115.32 (9)	C3—C6—H6A	109.5
N2—Zn1—N1	113.43 (9)	C3—C6—H6B	109.5
O1—S1—O4	105.01 (11)	C3—C6—H6C	109.5
O2—S1—O1	110.40 (15)	H6A—C6—H6B	109.5
O2—S1—O3	114.06 (16)	H6A—C6—H6C	109.5
O2—S1—O4	108.72 (14)	H6B—C6—H6C	109.5
O3—S1—O1	109.13 (13)	N2—C7—H7A	118.5
O3—S1—O4	109.11 (13)	N2—C7—C8	123.0 (3)
S1—O1—Zn1	134.66 (13)	C8—C7—H7A	118.5
S1—O4—Zn1^ii	123.04 (12)	C7—C8—H8A	119.8
C1—N1—Zn1	120.74 (19)	C7—C8—C9	120.4 (3)
C1—N1—C5	117.3 (2)	C9—C8—H8A	119.8
C5—N1—Zn1	121.3 (2)	C8—C9—C12	121.4 (3)
C7—N2—Zn1	120.91 (18)	C10—C9—C8	116.4 (3)
C11—N2—Zn1	122.21 (19)	C10—C9—C12	122.2 (3)
C11—N2—C7	116.9 (2)	C9—C10—H10A	119.6
N1—C1—H1A	118.6	C11—C10—C9	120.7 (3)
N1—C1—C2	122.8 (3)	C11—C10—H10A	119.6
C2—C1—H1A	118.6	N2—C11—C10	122.5 (3)
C1—C2—H2A	119.8	N2—C11—H11A	118.7
C1—C2—C3	120.5 (3)	C10—C11—H11A	118.7
C3—C2—H2A	119.8	C9—C12—H12A	109.5
C2—C3—C6	122.0 (3)	C9—C12—H12B	109.5
C4—C3—C2	116.3 (3)	C9—C12—H12C	109.5
C4—C3—C6	121.7 (3)	H12A—C12—H12B	109.5
C3—C4—H4A	119.6	H12A—C12—H12C	109.5
C5—C4—C3	120.8 (3)	H12B—C12—H12C	109.5
Zn1—N1—C1—C2	169.3 (3)	C1—C2—C3—C4	0.6 (5)
Zn1—N1—C5—C4	−169.5 (2)	C1—C2—C3—C6	−179.7 (3)
Zn1—N2—C7—C8	−179.7 (2)	C2—C3—C4—C5	−0.8 (5)
Zn1—N2—C11—C10	−179.9 (2)	C3—C4—C5—N1	−0.1 (5)
O1—S1—O4—Zn1^ii	−174.58 (14)	C5—N1—C1—C2	−1.5 (5)
O2—S1—O1—Zn1	98.2 (2)	C6—C3—C4—C5	179.4 (3)
O2—S1—O4—Zn1^ii	67.26 (19)	C7—N2—C11—C10	0.6 (4)
O3—S1—O1—Zn1	−135.7 (2)	C7—C8—C9—C10	1.4 (5)
O3—S1—O4—Zn1^ii	−57.70 (18)	C7—C8—C9—C12	−178.4 (3)
O4—S1—O1—Zn1	−18.8 (2)	C8—C9—C10—C11	−1.0 (4)
N1—C1—C2—C3	0.6 (5)	C9—C10—C11—N2	0.0 (5)
N2—C7—C8—C9	−0.9 (5)	C11—N2—C7—C8	−0.1 (4)
C1—N1—C5—C4	1.2 (5)	C12—C9—C10—C11	178.8 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C1—H1A···O4	0.93	2.48	3.325 (3)	150
C5—H5A···O3^i	0.93	2.55	3.401 (4)	153
C7—H7A···O3^i	0.93	2.51	3.321 (4)	147

Symmetry code: (i) x, −y+3/2, z−1/2.

catena-Poly[[tris(4-methylpyridine-κN)zinc(II)]-sulfato-κ²O:O'] (umd1540c_a)

Crystal data

[Zn(SO4)(C6H7N)2]	Dx = 1.499 Mg m^−3
Mr = 440.81	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 8899 reflections
a = 9.4926 (5) Å	θ = 2.9–25.2°
b = 11.4128 (7) Å	µ = 1.39 mm^−1
c = 18.0235 (11) Å	T = 296 K
V = 1952.6 (2) Å^3	ROD, colourless
Z = 4	0.2 × 0.03 × 0.03 mm
F(000) = 912

Data collection

Bruker D8 Venture CMOS diffractometer	3118 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.060
Absorption correction: multi-scan (SADABS; Bruker, 2016)	θmax = 25.4°, θmin = 2.9°
Tmin = 0.450, Tmax = 0.490	h = −11→8
24507 measured reflections	k = −13→13
3561 independent reflections	l = −21→21

Refinement

Refinement on F^2	H-atom parameters constrained
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0216P)^2 + 0.4739P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.027	(Δ/σ)max = 0.001
wR(F^2) = 0.056	Δρmax = 0.21 e Å^−3
S = 1.03	Δρmin = −0.33 e Å^−3
3561 reflections	Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
248 parameters	Extinction coefficient: 0.0025 (6)
0 restraints	Absolute structure: Flack x determined using 1244 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.002 (7)
Hydrogen site location: inferred from neighbouring sites

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
Zn1	0.63333 (4)	0.71323 (4)	0.53749 (2)	0.02618 (13)
S1	0.32426 (9)	0.70122 (9)	0.59603 (5)	0.0257 (2)
O1	0.4259 (2)	0.7098 (3)	0.53201 (14)	0.0312 (6)
O2	0.3635 (3)	0.7833 (3)	0.65349 (13)	0.0458 (7)
O3	0.3196 (3)	0.5814 (3)	0.62307 (16)	0.0414 (7)
O4	0.1848 (3)	0.7333 (2)	0.56397 (13)	0.0297 (6)
N1	0.7391 (3)	0.6428 (3)	0.62840 (18)	0.0294 (8)
N2	0.6501 (3)	0.8884 (3)	0.58363 (17)	0.0299 (7)
N3	0.6465 (4)	0.5285 (3)	0.49194 (17)	0.0378 (8)
C1	0.8793 (4)	0.6460 (3)	0.6338 (2)	0.0358 (9)
H1	0.9290	0.6929	0.6007	0.043*
C2	0.9538 (4)	0.5834 (4)	0.6859 (2)	0.0390 (11)
H2	1.0516	0.5886	0.6875	0.047*
C3	0.8829 (4)	0.5126 (3)	0.7359 (2)	0.0300 (9)
C4	0.7381 (4)	0.5124 (4)	0.7321 (2)	0.0326 (10)
H4	0.6859	0.4692	0.7661	0.039*
C5	0.6702 (4)	0.5761 (3)	0.6778 (2)	0.0325 (10)
H5	0.5725	0.5727	0.6754	0.039*
C6	0.9593 (5)	0.4383 (4)	0.7926 (3)	0.0505 (13)
H6A	1.0235	0.4865	0.8201	0.076*
H6B	1.0108	0.3775	0.7676	0.076*
H6C	0.8922	0.4038	0.8258	0.076*
C7	0.6571 (4)	0.9810 (3)	0.5392 (2)	0.0391 (10)
H7	0.6566	0.9690	0.4882	0.047*
C8	0.6649 (6)	1.0932 (4)	0.5655 (3)	0.0560 (15)
H8	0.6700	1.1553	0.5322	0.067*
C9	0.6653 (5)	1.1157 (4)	0.6403 (3)	0.0495 (13)
C10	0.6562 (5)	1.0207 (4)	0.6866 (2)	0.0420 (11)
H10	0.6555	1.0311	0.7378	0.050*
C11	0.6481 (5)	0.9097 (4)	0.6566 (2)	0.0381 (10)
H11	0.6409	0.8463	0.6888	0.046*
C12	0.6763 (9)	1.2407 (5)	0.6692 (3)	0.102 (3)
H12A	0.7370	1.2424	0.7118	0.153*
H12B	0.5844	1.2683	0.6829	0.153*
H12C	0.7145	1.2903	0.6311	0.153*
C13	0.7642 (5)	0.4938 (4)	0.4579 (3)	0.0504 (12)
H13	0.8426	0.5425	0.4602	0.061*
C14	0.7758 (6)	0.3903 (4)	0.4196 (3)	0.0558 (14)
H14	0.8603	0.3706	0.3966	0.067*
C15	0.6629 (6)	0.3163 (4)	0.4152 (3)	0.0531 (13)
C16	0.5436 (6)	0.3499 (4)	0.4520 (3)	0.0592 (14)
H16	0.4652	0.3010	0.4520	0.071*
C17	0.5381 (5)	0.4556 (4)	0.4891 (3)	0.0467 (12)
H17	0.4550	0.4764	0.5130	0.056*
C18	0.6692 (8)	0.2030 (5)	0.3704 (3)	0.092 (2)
H18A	0.7471	0.1564	0.3871	0.138*
H18B	0.6812	0.2213	0.3188	0.138*
H18C	0.5832	0.1601	0.3771	0.138*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0254 (2)	0.0290 (2)	0.0242 (2)	0.0005 (2)	−0.00078 (19)	0.0021 (2)
S1	0.0231 (5)	0.0323 (5)	0.0216 (4)	0.0001 (4)	−0.0011 (3)	−0.0004 (4)
O1	0.0250 (12)	0.0431 (15)	0.0254 (13)	−0.0037 (12)	0.0028 (10)	−0.0028 (16)
O2	0.0448 (16)	0.0613 (18)	0.0312 (14)	−0.0061 (19)	−0.0037 (13)	−0.0188 (15)
O3	0.0409 (18)	0.0413 (18)	0.0421 (18)	0.0013 (13)	−0.0021 (14)	0.0162 (14)
O4	0.0230 (13)	0.0404 (17)	0.0257 (13)	0.0063 (12)	−0.0027 (10)	0.0015 (12)
N1	0.0284 (19)	0.0284 (19)	0.0315 (19)	−0.0021 (14)	−0.0045 (14)	0.0022 (16)
N2	0.0310 (19)	0.0318 (17)	0.0269 (17)	−0.0018 (15)	0.0010 (15)	−0.0010 (14)
N3	0.046 (2)	0.0337 (18)	0.0343 (19)	0.0044 (18)	−0.0013 (18)	−0.0034 (15)
C1	0.032 (2)	0.040 (2)	0.035 (2)	−0.004 (2)	0.004 (2)	0.0093 (19)
C2	0.026 (2)	0.052 (3)	0.038 (3)	0.003 (2)	−0.0035 (19)	0.009 (2)
C3	0.033 (2)	0.032 (2)	0.024 (2)	0.0062 (19)	−0.0027 (18)	−0.0011 (16)
C4	0.037 (2)	0.030 (2)	0.030 (2)	−0.0056 (18)	0.0040 (19)	0.0067 (19)
C5	0.027 (2)	0.037 (2)	0.034 (2)	−0.0069 (18)	−0.0008 (18)	0.0049 (19)
C6	0.051 (3)	0.060 (3)	0.041 (3)	0.016 (2)	−0.005 (2)	0.012 (2)
C7	0.057 (3)	0.032 (2)	0.028 (2)	0.0040 (19)	0.008 (2)	−0.003 (2)
C8	0.093 (4)	0.036 (3)	0.039 (3)	0.001 (3)	0.014 (3)	0.000 (2)
C9	0.068 (4)	0.034 (2)	0.047 (3)	−0.003 (2)	0.010 (2)	−0.015 (2)
C10	0.047 (3)	0.048 (3)	0.031 (2)	−0.004 (2)	0.001 (2)	−0.014 (2)
C11	0.040 (3)	0.045 (2)	0.029 (2)	−0.002 (2)	−0.003 (2)	−0.0006 (19)
C12	0.192 (8)	0.046 (4)	0.069 (4)	−0.009 (4)	0.022 (5)	−0.029 (3)
C13	0.048 (3)	0.043 (3)	0.060 (3)	0.009 (2)	0.007 (3)	−0.001 (3)
C14	0.068 (4)	0.047 (3)	0.052 (3)	0.023 (3)	0.011 (3)	−0.006 (3)
C15	0.084 (4)	0.037 (3)	0.038 (3)	0.018 (3)	−0.010 (3)	−0.004 (2)
C16	0.066 (3)	0.039 (3)	0.072 (4)	−0.008 (2)	−0.015 (3)	−0.007 (3)
C17	0.048 (3)	0.036 (3)	0.055 (3)	0.002 (2)	0.000 (2)	−0.003 (2)
C18	0.157 (7)	0.048 (3)	0.072 (4)	0.018 (5)	−0.020 (4)	−0.029 (3)

Geometric parameters (Å, º)

Zn1—O1	1.972 (2)	C6—H6B	0.9600
Zn1—O4^i	1.989 (2)	C6—H6C	0.9600
Zn1—N1	2.083 (3)	C7—H7	0.9300
Zn1—N2	2.172 (3)	C7—C8	1.368 (6)
Zn1—N3	2.265 (3)	C8—H8	0.9300
S1—O1	1.507 (2)	C8—C9	1.372 (6)
S1—O2	1.445 (3)	C9—C10	1.371 (6)
S1—O3	1.452 (3)	C9—C12	1.523 (6)
S1—O4	1.490 (3)	C10—H10	0.9300
O4—Zn1^ii	1.989 (2)	C10—C11	1.380 (5)
N1—C1	1.334 (5)	C11—H11	0.9300
N1—C5	1.342 (5)	C12—H12A	0.9600
N2—C7	1.327 (5)	C12—H12B	0.9600
N2—C11	1.338 (5)	C12—H12C	0.9600
N3—C13	1.335 (5)	C13—H13	0.9300
N3—C17	1.325 (6)	C13—C14	1.373 (7)
C1—H1	0.9300	C14—H14	0.9300
C1—C2	1.376 (6)	C14—C15	1.367 (7)
C2—H2	0.9300	C15—C16	1.368 (7)
C2—C3	1.386 (6)	C15—C18	1.525 (6)
C3—C4	1.376 (6)	C16—H16	0.9300
C3—C6	1.512 (5)	C16—C17	1.380 (7)
C4—H4	0.9300	C17—H17	0.9300
C4—C5	1.378 (6)	C18—H18A	0.9600
C5—H5	0.9300	C18—H18B	0.9600
C6—H6A	0.9600	C18—H18C	0.9600
O1—Zn1—O4^i	101.86 (10)	H6A—C6—H6B	109.5
O1—Zn1—N1	120.88 (12)	H6A—C6—H6C	109.5
O1—Zn1—N2	96.34 (12)	H6B—C6—H6C	109.5
O1—Zn1—N3	91.06 (13)	N2—C7—H7	118.7
O4^i—Zn1—N1	136.31 (12)	N2—C7—C8	122.6 (4)
O4^i—Zn1—N2	92.97 (11)	C8—C7—H7	118.7
O4^i—Zn1—N3	86.48 (11)	C7—C8—H8	119.5
N1—Zn1—N2	91.08 (12)	C7—C8—C9	121.0 (4)
N1—Zn1—N3	84.23 (13)	C9—C8—H8	119.5
N2—Zn1—N3	172.53 (14)	C8—C9—C12	120.7 (5)
O2—S1—O1	109.97 (16)	C10—C9—C8	116.8 (4)
O2—S1—O3	112.19 (18)	C10—C9—C12	122.5 (4)
O2—S1—O4	110.32 (17)	C9—C10—H10	120.3
O3—S1—O1	109.74 (17)	C9—C10—C11	119.4 (4)
O3—S1—O4	109.55 (16)	C11—C10—H10	120.3
O4—S1—O1	104.81 (14)	N2—C11—C10	123.4 (4)
S1—O1—Zn1	127.02 (15)	N2—C11—H11	118.3
S1—O4—Zn1^ii	130.57 (15)	C10—C11—H11	118.3
C1—N1—Zn1	121.8 (3)	C9—C12—H12A	109.5
C1—N1—C5	117.0 (4)	C9—C12—H12B	109.5
C5—N1—Zn1	120.4 (3)	C9—C12—H12C	109.5
C7—N2—Zn1	120.4 (3)	H12A—C12—H12B	109.5
C7—N2—C11	116.7 (3)	H12A—C12—H12C	109.5
C11—N2—Zn1	122.8 (3)	H12B—C12—H12C	109.5
C13—N3—Zn1	119.3 (3)	N3—C13—H13	118.2
C17—N3—Zn1	123.8 (3)	N3—C13—C14	123.6 (5)
C17—N3—C13	116.4 (4)	C14—C13—H13	118.2
N1—C1—H1	118.4	C13—C14—H14	120.1
N1—C1—C2	123.2 (4)	C15—C14—C13	119.8 (5)
C2—C1—H1	118.4	C15—C14—H14	120.1
C1—C2—H2	120.1	C14—C15—C16	116.7 (4)
C1—C2—C3	119.8 (4)	C14—C15—C18	121.6 (5)
C3—C2—H2	120.1	C16—C15—C18	121.8 (5)
C2—C3—C6	122.2 (4)	C15—C16—H16	119.6
C4—C3—C2	117.0 (4)	C15—C16—C17	120.7 (5)
C4—C3—C6	120.8 (4)	C17—C16—H16	119.6
C3—C4—H4	119.9	N3—C17—C16	122.6 (5)
C3—C4—C5	120.1 (4)	N3—C17—H17	118.7
C5—C4—H4	119.9	C16—C17—H17	118.7
N1—C5—C4	122.8 (4)	C15—C18—H18A	109.5
N1—C5—H5	118.6	C15—C18—H18B	109.5
C4—C5—H5	118.6	C15—C18—H18C	109.5
C3—C6—H6A	109.5	H18A—C18—H18B	109.5
C3—C6—H6B	109.5	H18A—C18—H18C	109.5
C3—C6—H6C	109.5	H18B—C18—H18C	109.5
Zn1—N1—C1—C2	−168.4 (3)	C2—C3—C4—C5	3.2 (6)
Zn1—N1—C5—C4	169.5 (3)	C3—C4—C5—N1	−2.0 (7)
Zn1—N2—C7—C8	178.7 (4)	C5—N1—C1—C2	1.2 (6)
Zn1—N2—C11—C10	−178.8 (3)	C6—C3—C4—C5	−176.8 (4)
Zn1—N3—C13—C14	−170.6 (4)	C7—N2—C11—C10	−1.6 (6)
Zn1—N3—C17—C16	170.8 (4)	C7—C8—C9—C10	−0.6 (8)
O1—S1—O4—Zn1^ii	−3.6 (3)	C7—C8—C9—C12	179.1 (5)
O2—S1—O1—Zn1	47.0 (3)	C8—C9—C10—C11	0.4 (7)
O2—S1—O4—Zn1^ii	114.7 (2)	C9—C10—C11—N2	0.7 (7)
O3—S1—O1—Zn1	−76.8 (2)	C11—N2—C7—C8	1.3 (6)
O3—S1—O4—Zn1^ii	−121.3 (2)	C12—C9—C10—C11	−179.3 (5)
O4—S1—O1—Zn1	165.61 (19)	C13—N3—C17—C16	−1.2 (7)
N1—C1—C2—C3	0.1 (7)	C13—C14—C15—C16	−1.7 (8)
N2—C7—C8—C9	−0.2 (8)	C13—C14—C15—C18	177.2 (5)
N3—C13—C14—C15	−0.3 (8)	C14—C15—C16—C17	2.2 (8)
C1—N1—C5—C4	−0.3 (6)	C15—C16—C17—N3	−0.8 (8)
C1—C2—C3—C4	−2.3 (6)	C17—N3—C13—C14	1.7 (7)
C1—C2—C3—C6	177.7 (4)	C18—C15—C16—C17	−176.7 (5)

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

catena-Poly[[tetrakis(4-methylpyridine-κN)cadmium(II)]-sulfato-κ²O:O'] (umd1375_a)

Crystal data

[Cd(SO4)(C6H7N)4]	F(000) = 2368
Mr = 580.96	Dx = 1.487 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 11.4545 (12) Å	Cell parameters from 9677 reflections
b = 18.657 (2) Å	θ = 3.0–25.7°
c = 24.714 (3) Å	µ = 0.96 mm^−1
β = 100.691 (3)°	T = 297 K
V = 5190.0 (10) Å^3	BLOCK, colourless
Z = 8	0.34 × 0.2 × 0.18 mm

Data collection

Bruker D8 Venture CMOS diffractometer	4336 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.038
Absorption correction: multi-scan (SADABS; Bruker, 2016)	θmax = 25.8°, θmin = 3.0°
Tmin = 0.224, Tmax = 0.259	h = −13→13
89835 measured reflections	k = −22→22
4957 independent reflections	l = −30→30

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.026	w = 1/[σ^2(Fo^2) + (0.0313P)^2 + 8.6618P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.071	(Δ/σ)max = 0.001
S = 1.09	Δρmax = 0.74 e Å^−3
4957 reflections	Δρmin = −0.34 e Å^−3
314 parameters	Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
18 restraints	Extinction coefficient: 0.00105 (7)
Primary atom site location: structure-invariant direct methods

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	0.5000	0.5000	0.5000	0.03761 (9)
Cd2	0.5000	0.47768 (2)	0.2500	0.03604 (9)
S1	0.67059 (5)	0.47963 (4)	0.39044 (2)	0.03846 (15)
O1	0.57078 (17)	0.48567 (12)	0.42023 (8)	0.0565 (5)
O2	0.6224 (2)	0.47972 (15)	0.33195 (8)	0.0767 (7)
O3	0.7461 (3)	0.54068 (17)	0.40324 (14)	0.1038 (10)
O4	0.7339 (2)	0.41422 (16)	0.40457 (10)	0.0870 (8)
N1	0.69302 (19)	0.49835 (12)	0.55385 (9)	0.0416 (5)
N2	0.48552 (19)	0.37501 (13)	0.50421 (9)	0.0475 (5)
N3	0.62050 (18)	0.56493 (12)	0.21844 (8)	0.0411 (5)
N4	0.37958 (19)	0.38282 (12)	0.27345 (9)	0.0447 (5)
C1	0.7931 (2)	0.47415 (17)	0.53984 (11)	0.0522 (7)
H1	0.7889	0.4536	0.5053	0.063*
C2	0.9015 (3)	0.47826 (19)	0.57395 (12)	0.0606 (8)
H2	0.9686	0.4606	0.5623	0.073*
C3	0.9119 (2)	0.50853 (17)	0.62568 (12)	0.0508 (7)
C4	0.8090 (2)	0.53346 (17)	0.63967 (11)	0.0521 (7)
H4	0.8109	0.5549	0.6738	0.062*
C5	0.7035 (2)	0.52700 (16)	0.60374 (11)	0.0477 (7)
H5	0.6351	0.5436	0.6148	0.057*
C6	1.0286 (3)	0.5145 (3)	0.66412 (16)	0.0960 (15)
H6A	1.0913	0.5169	0.6433	0.144*
H6B	1.0401	0.4733	0.6878	0.144*
H6C	1.0293	0.5571	0.6860	0.144*
C7	0.5607 (3)	0.33064 (17)	0.48611 (13)	0.0577 (8)
H7	0.6182	0.3498	0.4683	0.069*
C8	0.5566 (4)	0.25743 (19)	0.49280 (15)	0.0755 (10)
H8	0.6115	0.2284	0.4800	0.091*
C9	0.4720 (4)	0.22718 (19)	0.51828 (16)	0.0754 (10)
C10	0.3928 (3)	0.27309 (18)	0.53557 (14)	0.0640 (8)
H10	0.3323	0.2550	0.5520	0.077*
C11	0.4028 (3)	0.34583 (16)	0.52866 (12)	0.0524 (7)
H11	0.3494	0.3759	0.5416	0.063*
C12	0.4641 (6)	0.1468 (2)	0.5266 (3)	0.132 (2)
H12A	0.4193	0.1374	0.5550	0.198*
H12B	0.5427	0.1274	0.5372	0.198*
H12C	0.4255	0.1248	0.4929	0.198*
C13	0.5875 (3)	0.59980 (15)	0.17102 (11)	0.0484 (6)
H13	0.5120	0.5914	0.1507	0.058*
C14	0.6599 (3)	0.64749 (17)	0.15084 (13)	0.0608 (8)
H14	0.6327	0.6708	0.1176	0.073*
C15	0.7720 (3)	0.66099 (18)	0.17936 (15)	0.0626 (8)
C16	0.8052 (3)	0.6257 (2)	0.22835 (16)	0.0692 (9)
H16	0.8803	0.6335	0.2494	0.083*
C17	0.7286 (2)	0.57882 (18)	0.24682 (13)	0.0563 (7)
H17	0.7533	0.5560	0.2804	0.068*
C18	0.8554 (4)	0.7123 (2)	0.1581 (2)	0.1022 (15)
H18A	0.8101	0.7462	0.1336	0.153*
H18B	0.9068	0.6859	0.1388	0.153*
H18C	0.9024	0.7373	0.1885	0.153*
C19	0.4080 (3)	0.34684 (16)	0.32063 (12)	0.0514 (7)
H19	0.4793	0.3575	0.3439	0.062*
C20	0.3363 (3)	0.29446 (17)	0.33643 (14)	0.0597 (8)
H20	0.3598	0.2707	0.3697	0.072*
C21	0.2299 (3)	0.27737 (17)	0.30290 (14)	0.0609 (8)
C22	0.2021 (3)	0.31364 (19)	0.25367 (14)	0.0638 (8)
H22	0.1319	0.3034	0.2294	0.077*
C23	0.2781 (3)	0.36497 (17)	0.24042 (12)	0.0542 (7)
H23	0.2578	0.3884	0.2068	0.065*
C24	0.1456 (4)	0.2226 (2)	0.31918 (17)	0.0899 (13)
H24A	0.1899	0.1877	0.3432	0.135*
H24B	0.1034	0.1992	0.2868	0.135*
H24C	0.0901	0.2462	0.3379	0.135*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03155 (14)	0.04792 (17)	0.03387 (14)	0.00385 (10)	0.00739 (10)	0.00098 (10)
Cd2	0.03247 (14)	0.04608 (17)	0.03132 (14)	0.000	0.01050 (10)	0.000
S1	0.0296 (3)	0.0605 (4)	0.0262 (3)	0.0049 (3)	0.0075 (2)	−0.0016 (2)
O1	0.0434 (11)	0.0866 (15)	0.0451 (11)	0.0059 (10)	0.0227 (9)	0.0010 (10)
O2	0.0671 (14)	0.130 (2)	0.0306 (10)	0.0288 (13)	0.0030 (10)	−0.0046 (11)
O3	0.0834 (18)	0.113 (2)	0.131 (2)	−0.0468 (17)	0.0617 (18)	−0.0550 (19)
O4	0.0931 (18)	0.104 (2)	0.0715 (15)	0.0555 (16)	0.0351 (13)	0.0270 (14)
N1	0.0368 (11)	0.0494 (13)	0.0384 (12)	0.0039 (9)	0.0062 (9)	−0.0011 (9)
N2	0.0480 (13)	0.0514 (14)	0.0446 (13)	0.0025 (10)	0.0122 (10)	−0.0014 (10)
N3	0.0355 (11)	0.0474 (13)	0.0411 (12)	−0.0035 (9)	0.0092 (9)	−0.0011 (9)
N4	0.0413 (12)	0.0460 (13)	0.0501 (13)	0.0009 (10)	0.0171 (10)	−0.0014 (10)
C1	0.0470 (16)	0.074 (2)	0.0370 (14)	0.0145 (14)	0.0102 (12)	−0.0046 (13)
C2	0.0435 (16)	0.096 (2)	0.0444 (16)	0.0218 (15)	0.0140 (13)	0.0004 (15)
C3	0.0346 (14)	0.076 (2)	0.0414 (15)	0.0014 (13)	0.0056 (11)	0.0057 (13)
C4	0.0451 (15)	0.072 (2)	0.0393 (14)	−0.0031 (14)	0.0083 (12)	−0.0132 (13)
C5	0.0340 (13)	0.0639 (18)	0.0467 (15)	0.0031 (12)	0.0113 (11)	−0.0137 (13)
C6	0.0418 (19)	0.183 (5)	0.059 (2)	0.005 (2)	−0.0025 (16)	−0.007 (2)
C7	0.0604 (18)	0.0611 (19)	0.0569 (18)	0.0072 (15)	0.0251 (15)	−0.0006 (14)
C8	0.099 (3)	0.055 (2)	0.081 (2)	0.0172 (19)	0.040 (2)	−0.0067 (17)
C9	0.105 (3)	0.0510 (19)	0.076 (2)	−0.0013 (19)	0.033 (2)	−0.0039 (17)
C10	0.075 (2)	0.058 (2)	0.064 (2)	−0.0127 (16)	0.0251 (17)	−0.0039 (15)
C11	0.0526 (17)	0.0557 (18)	0.0509 (17)	−0.0011 (13)	0.0153 (13)	−0.0062 (13)
C12	0.190 (6)	0.053 (2)	0.175 (5)	0.005 (3)	0.091 (5)	0.005 (3)
C13	0.0498 (15)	0.0516 (16)	0.0426 (15)	−0.0060 (12)	0.0053 (12)	0.0001 (12)
C14	0.077 (2)	0.0550 (18)	0.0525 (18)	−0.0102 (16)	0.0177 (16)	0.0036 (14)
C15	0.0604 (19)	0.0580 (19)	0.077 (2)	−0.0128 (15)	0.0322 (17)	−0.0038 (16)
C16	0.0366 (16)	0.081 (2)	0.088 (3)	−0.0143 (15)	0.0079 (15)	−0.001 (2)
C17	0.0380 (15)	0.070 (2)	0.0585 (18)	−0.0054 (13)	0.0019 (13)	0.0089 (15)
C18	0.101 (3)	0.089 (3)	0.132 (4)	−0.036 (3)	0.062 (3)	0.000 (3)
C19	0.0501 (16)	0.0513 (17)	0.0556 (17)	0.0051 (13)	0.0173 (13)	0.0028 (13)
C20	0.071 (2)	0.0539 (18)	0.0591 (18)	0.0036 (15)	0.0254 (16)	0.0075 (14)
C21	0.072 (2)	0.0558 (18)	0.0632 (19)	−0.0140 (15)	0.0328 (17)	−0.0090 (15)
C22	0.0589 (19)	0.074 (2)	0.061 (2)	−0.0203 (16)	0.0163 (15)	−0.0097 (16)
C23	0.0531 (17)	0.0617 (19)	0.0496 (16)	−0.0073 (14)	0.0142 (13)	−0.0017 (14)
C24	0.106 (3)	0.085 (3)	0.089 (3)	−0.037 (2)	0.044 (2)	−0.005 (2)

Geometric parameters (Å, º)

Cd1—O1^i	2.2822 (19)	C7—H7	0.9300
Cd1—O1	2.2822 (19)	C7—C8	1.378 (5)
Cd1—N1^i	2.360 (2)	C8—H8	0.9300
Cd1—N1	2.360 (2)	C8—C9	1.371 (5)
Cd1—N2	2.342 (2)	C9—C10	1.372 (5)
Cd1—N2^i	2.342 (2)	C9—C12	1.518 (6)
Cd2—O2^ii	2.240 (2)	C10—H10	0.9300
Cd2—O2	2.240 (2)	C10—C11	1.375 (4)
Cd2—N3^ii	2.358 (2)	C11—H11	0.9300
Cd2—N3	2.358 (2)	C12—H12A	0.9600
Cd2—N4	2.381 (2)	C12—H12B	0.9600
Cd2—N4^ii	2.381 (2)	C12—H12C	0.9600
S1—O1	1.4745 (19)	C13—H13	0.9300
S1—O2	1.448 (2)	C13—C14	1.372 (4)
S1—O3	1.430 (3)	C14—H14	0.9300
S1—O4	1.429 (2)	C14—C15	1.368 (5)
N1—C1	1.336 (3)	C15—C16	1.369 (5)
N1—C5	1.329 (3)	C15—C18	1.514 (4)
N2—C7	1.330 (4)	C16—H16	0.9300
N2—C11	1.332 (4)	C16—C17	1.375 (4)
N3—C13	1.332 (3)	C17—H17	0.9300
N3—C17	1.330 (3)	C18—H18A	0.9600
N4—C19	1.332 (4)	C18—H18B	0.9600
N4—C23	1.332 (4)	C18—H18C	0.9600
C1—H1	0.9300	C19—H19	0.9300
C1—C2	1.367 (4)	C19—C20	1.378 (4)
C2—H2	0.9300	C20—H20	0.9300
C2—C3	1.382 (4)	C20—C21	1.378 (5)
C3—C4	1.370 (4)	C21—C22	1.377 (5)
C3—C6	1.493 (4)	C21—C24	1.510 (4)
C4—H4	0.9300	C22—H22	0.9300
C4—C5	1.365 (4)	C22—C23	1.374 (4)
C5—H5	0.9300	C23—H23	0.9300
C6—H6A	0.9600	C24—H24A	0.9600
C6—H6B	0.9600	C24—H24B	0.9600
C6—H6C	0.9600	C24—H24C	0.9600
O1^i—Cd1—O1	180.0	C3—C6—H6C	109.5
O1—Cd1—N1	92.28 (7)	H6A—C6—H6B	109.5
O1^i—Cd1—N1	87.72 (7)	H6A—C6—H6C	109.5
O1—Cd1—N1^i	87.72 (7)	H6B—C6—H6C	109.5
O1^i—Cd1—N1^i	92.28 (7)	N2—C7—H7	118.7
O1^i—Cd1—N2	92.23 (8)	N2—C7—C8	122.6 (3)
O1^i—Cd1—N2^i	87.77 (8)	C8—C7—H7	118.7
O1—Cd1—N2	87.77 (8)	C7—C8—H8	119.8
O1—Cd1—N2^i	92.23 (8)	C9—C8—C7	120.4 (3)
N1—Cd1—N1^i	180.0	C9—C8—H8	119.8
N2—Cd1—N1^i	88.36 (8)	C8—C9—C10	116.8 (3)
N2^i—Cd1—N1^i	91.64 (8)	C8—C9—C12	122.2 (4)
N2—Cd1—N1	91.64 (8)	C10—C9—C12	121.0 (4)
N2^i—Cd1—N1	88.36 (8)	C9—C10—H10	119.9
N2—Cd1—N2^i	180.0	C9—C10—C11	120.2 (3)
O2^ii—Cd2—O2	178.05 (15)	C11—C10—H10	119.9
O2^ii—Cd2—N3^ii	88.89 (9)	N2—C11—C10	122.8 (3)
O2^ii—Cd2—N3	89.77 (8)	N2—C11—H11	118.6
O2—Cd2—N3^ii	89.77 (8)	C10—C11—H11	118.6
O2—Cd2—N3	88.89 (9)	C9—C12—H12A	109.5
O2—Cd2—N4	94.95 (9)	C9—C12—H12B	109.5
O2—Cd2—N4^ii	86.50 (8)	C9—C12—H12C	109.5
O2^ii—Cd2—N4^ii	94.95 (9)	H12A—C12—H12B	109.5
O2^ii—Cd2—N4	86.50 (8)	H12A—C12—H12C	109.5
N3^ii—Cd2—N3	92.71 (10)	H12B—C12—H12C	109.5
N3^ii—Cd2—N4	91.81 (7)	N3—C13—H13	118.5
N3^ii—Cd2—N4^ii	174.08 (7)	N3—C13—C14	123.0 (3)
N3—Cd2—N4^ii	91.81 (7)	C14—C13—H13	118.5
N3—Cd2—N4	174.08 (7)	C13—C14—H14	119.8
N4—Cd2—N4^ii	83.95 (10)	C15—C14—C13	120.3 (3)
O2—S1—O1	108.14 (13)	C15—C14—H14	119.8
O3—S1—O1	108.78 (14)	C14—C15—C16	116.6 (3)
O3—S1—O2	108.82 (19)	C14—C15—C18	122.0 (4)
O4—S1—O1	110.40 (14)	C16—C15—C18	121.4 (3)
O4—S1—O2	109.08 (15)	C15—C16—H16	119.7
O4—S1—O3	111.6 (2)	C15—C16—C17	120.7 (3)
S1—O1—Cd1	150.80 (13)	C17—C16—H16	119.7
S1—O2—Cd2	163.96 (16)	N3—C17—C16	122.5 (3)
C1—N1—Cd1	128.14 (18)	N3—C17—H17	118.7
C5—N1—Cd1	115.61 (17)	C16—C17—H17	118.7
C5—N1—C1	116.2 (2)	C15—C18—H18A	109.5
C7—N2—Cd1	123.3 (2)	C15—C18—H18B	109.5
C7—N2—C11	117.2 (3)	C15—C18—H18C	109.5
C11—N2—Cd1	119.31 (18)	H18A—C18—H18B	109.5
C13—N3—Cd2	122.70 (17)	H18A—C18—H18C	109.5
C17—N3—Cd2	120.31 (18)	H18B—C18—H18C	109.5
C17—N3—C13	116.9 (2)	N4—C19—H19	118.5
C19—N4—Cd2	121.96 (19)	N4—C19—C20	122.9 (3)
C23—N4—Cd2	121.02 (19)	C20—C19—H19	118.5
C23—N4—C19	117.0 (2)	C19—C20—H20	120.0
N1—C1—H1	118.5	C21—C20—C19	120.0 (3)
N1—C1—C2	123.1 (3)	C21—C20—H20	120.0
C2—C1—H1	118.5	C20—C21—C24	122.3 (3)
C1—C2—H2	119.8	C22—C21—C20	116.8 (3)
C1—C2—C3	120.4 (3)	C22—C21—C24	120.9 (3)
C3—C2—H2	119.8	C21—C22—H22	120.0
C2—C3—C6	122.1 (3)	C23—C22—C21	120.0 (3)
C4—C3—C2	116.2 (3)	C23—C22—H22	120.0
C4—C3—C6	121.7 (3)	N4—C23—C22	123.2 (3)
C3—C4—H4	119.8	N4—C23—H23	118.4
C5—C4—C3	120.3 (3)	C22—C23—H23	118.4
C5—C4—H4	119.8	C21—C24—H24A	109.5
N1—C5—C4	123.8 (2)	C21—C24—H24B	109.5
N1—C5—H5	118.1	C21—C24—H24C	109.5
C4—C5—H5	118.1	H24A—C24—H24B	109.5
C3—C6—H6A	109.5	H24A—C24—H24C	109.5
C3—C6—H6B	109.5	H24B—C24—H24C	109.5
Cd1—N1—C1—C2	177.6 (2)	C5—N1—C1—C2	−0.3 (5)
Cd1—N1—C5—C4	−177.2 (2)	C6—C3—C4—C5	−179.7 (3)
Cd1—N2—C7—C8	174.8 (3)	C7—N2—C11—C10	0.0 (4)
Cd1—N2—C11—C10	−176.2 (2)	C7—C8—C9—C10	0.8 (6)
Cd2—N3—C13—C14	−176.0 (2)	C7—C8—C9—C12	−180.0 (4)
Cd2—N3—C17—C16	175.6 (3)	C8—C9—C10—C11	−2.1 (6)
Cd2—N4—C19—C20	176.3 (2)	C9—C10—C11—N2	1.7 (5)
Cd2—N4—C23—C22	−175.9 (2)	C11—N2—C7—C8	−1.2 (5)
O1—S1—O2—Cd2	−8.4 (7)	C12—C9—C10—C11	178.7 (4)
O2—S1—O1—Cd1	−172.5 (3)	C13—N3—C17—C16	−1.3 (5)
O3—S1—O1—Cd1	−54.5 (3)	C13—C14—C15—C16	−1.1 (5)
O3—S1—O2—Cd2	−126.4 (7)	C13—C14—C15—C18	179.0 (3)
O4—S1—O1—Cd1	68.2 (3)	C14—C15—C16—C17	0.6 (5)
O4—S1—O2—Cd2	111.7 (7)	C15—C16—C17—N3	0.6 (5)
N1—C1—C2—C3	−0.1 (5)	C17—N3—C13—C14	0.8 (4)
N2—C7—C8—C9	0.9 (6)	C18—C15—C16—C17	−179.5 (4)
N3—C13—C14—C15	0.4 (5)	C19—N4—C23—C22	1.9 (4)
N4—C19—C20—C21	−0.1 (5)	C19—C20—C21—C22	1.4 (5)
C1—N1—C5—C4	1.0 (4)	C19—C20—C21—C24	−177.4 (3)
C1—C2—C3—C4	−0.2 (5)	C20—C21—C22—C23	−1.1 (5)
C1—C2—C3—C6	−179.6 (4)	C21—C22—C23—N4	−0.6 (5)
C2—C3—C4—C5	0.8 (5)	C23—N4—C19—C20	−1.6 (4)
C3—C4—C5—N1	−1.3 (5)	C24—C21—C22—C23	177.8 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C1—H1···O4	0.93	2.56	3.471 (4)	167
C5—H5···O1^i	0.93	2.42	3.097 (3)	130
C7—H7···O4	0.93	2.54	3.452 (4)	167
C11—H11···O3^i	0.93	2.45	3.360 (4)	164
C17—H17···O2	0.93	2.57	3.205 (4)	126
C23—H23···O2^ii	0.93	2.49	3.136 (4)	127

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