Di-μ₂-chlorido-bis­{chlorido­[2,4,6-tris­(pyridin-2-yl)-1,3,5-triazine-κ³N²,N¹,N⁶]nickel(II)}

In the title compound, [Ni₂Cl₄(C₁₈H₁₂N₆)₂], the Ni^II ions are hexa-coordinated in a distorted octa­hedral coordination environment defined by three N atoms of the tridentate 2,4,6-tri-2-pyridyl-1,3,5-triazine ligand and three Cl⁻ anions in a meridional geometry. The two Ni^II ions are bridged by two Cl anionic ligands, thereby forming a dinuclear complex. A crystallographic centre of inversion is located at the centroid of the Ni₂Cl₂ ring.

Key indicators

• Single-crystal X-ray study
• T = 223 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.028
• wR factor = 0.067
• Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found



Alert level G
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Ni1      --N4       .        6.1 s.u.
PLAT794_ALERT_5_G Tentative Bond Valency for Ni1       (II)      .       2.16 Info
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          1 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          8 Info

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

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

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Computing details

Data collection: APEX2 (Bruker, 2016); cell refinement: SAINT (Bruker, 2016); data reduction: SAINT (Bruker, 2016); program(s) used to solve structure: SHELXT2014/7 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015b); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012), PLATON (Spek, 2020); software used to prepare material for publication: SHELXL2014/7 (Sheldrick, 2015b).

Di-µ₂-chlorido-bis{chlorido[2,4,6-tris(pyridin-2-yl)-1,3,5-triazine-κ³N²,N¹,N⁶]nickel(II)}

Crystal data

[Ni2Cl4(C18H12N6)2]	F(000) = 896
Mr = 883.89	Dx = 1.665 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 13.0130 (4) Å	Cell parameters from 9969 reflections
b = 12.8275 (4) Å	θ = 2.3–28.2°
c = 11.0153 (3) Å	µ = 1.42 mm^−1
β = 106.5083 (11)°	T = 223 K
V = 1762.93 (9) Å^3	Block, brown
Z = 2	0.25 × 0.15 × 0.13 mm

Data collection

PHOTON 100 CMOS detector diffractometer	2828 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.059
φ and ω scans	θmax = 26.1°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −16→16
Tmin = 0.660, Tmax = 0.745	k = −15→15
48040 measured reflections	l = −13→13
3487 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.067	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0314P)^2 + 0.698P] where P = (Fo^2 + 2Fc^2)/3
3487 reflections	(Δ/σ)max = 0.001
244 parameters	Δρmax = 0.33 e Å^−3
0 restraints	Δρmin = −0.20 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Hydrogen atoms on C atoms were positioned geometrically and allowed to ride on their respective parent atoms: C—H = 0.94 Å and U_iso(H) = 1.2 U_eq(C).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ni1	0.14246 (2)	0.51866 (2)	0.04761 (2)	0.02427 (9)
Cl1	0.01562 (4)	0.48538 (4)	−0.14563 (4)	0.02986 (13)
Cl2	0.29409 (4)	0.52462 (4)	−0.02845 (5)	0.03079 (13)
N1	0.22767 (13)	0.54763 (12)	0.22294 (15)	0.0248 (4)
N2	0.32398 (14)	0.48592 (13)	0.42305 (15)	0.0287 (4)
N3	0.29552 (13)	0.66875 (13)	0.38378 (15)	0.0276 (4)
N4	0.18958 (13)	0.36721 (12)	0.12204 (15)	0.0267 (4)
N5	0.42794 (15)	0.52970 (14)	0.66906 (16)	0.0374 (4)
N6	0.13351 (12)	0.68398 (12)	0.05789 (14)	0.0247 (4)
C1	0.26891 (15)	0.47112 (15)	0.30292 (18)	0.0246 (4)
C2	0.24779 (16)	0.36589 (15)	0.24522 (18)	0.0256 (4)
C3	0.28603 (17)	0.27542 (16)	0.3092 (2)	0.0339 (5)
H3	0.3234	0.2769	0.3958	0.041*
C4	0.26843 (19)	0.18244 (17)	0.2435 (2)	0.0409 (6)
H4	0.2930	0.1192	0.2848	0.049*
C5	0.21447 (19)	0.18388 (17)	0.1169 (2)	0.0413 (6)
H5	0.2045	0.1219	0.0696	0.050*
C6	0.17494 (17)	0.27710 (15)	0.0595 (2)	0.0324 (5)
H6	0.1364	0.2769	−0.0268	0.039*
C7	0.33706 (15)	0.58634 (16)	0.45819 (18)	0.0278 (4)
C8	0.39884 (16)	0.61154 (17)	0.59008 (19)	0.0302 (5)
C9	0.42105 (16)	0.71422 (18)	0.6268 (2)	0.0338 (5)
H9	0.3990	0.7689	0.5684	0.041*
C10	0.47666 (17)	0.73425 (19)	0.7519 (2)	0.0394 (6)
H10	0.4937	0.8030	0.7802	0.047*
C11	0.50621 (18)	0.6520 (2)	0.8335 (2)	0.0426 (6)
H11	0.5435	0.6635	0.9190	0.051*
C12	0.48059 (18)	0.5520 (2)	0.7888 (2)	0.0438 (6)
H12	0.5015	0.4964	0.8462	0.053*
C13	0.23995 (15)	0.64467 (15)	0.26684 (18)	0.0237 (4)
C14	0.18376 (15)	0.72372 (15)	0.17355 (18)	0.0238 (4)
C15	0.18125 (16)	0.82788 (15)	0.2024 (2)	0.0301 (5)
H15	0.2164	0.8528	0.2839	0.036*
C16	0.12571 (17)	0.89494 (16)	0.1083 (2)	0.0350 (5)
H16	0.1212	0.9663	0.1255	0.042*
C17	0.07695 (17)	0.85609 (16)	−0.0108 (2)	0.0336 (5)
H17	0.0406	0.9009	−0.0766	0.040*
C18	0.08231 (15)	0.75012 (16)	−0.03215 (19)	0.0287 (5)
H18	0.0485	0.7239	−0.1134	0.034*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.03109 (15)	0.01883 (14)	0.02120 (14)	0.00130 (10)	0.00470 (11)	0.00041 (10)
Cl1	0.0330 (3)	0.0344 (3)	0.0216 (2)	−0.0031 (2)	0.0068 (2)	−0.0029 (2)
Cl2	0.0314 (3)	0.0313 (3)	0.0298 (3)	0.0037 (2)	0.0088 (2)	0.0046 (2)
N1	0.0300 (9)	0.0208 (8)	0.0235 (8)	0.0015 (7)	0.0073 (7)	0.0012 (7)
N2	0.0311 (9)	0.0288 (9)	0.0254 (9)	0.0020 (7)	0.0066 (7)	0.0031 (7)
N3	0.0288 (9)	0.0281 (9)	0.0239 (9)	−0.0008 (7)	0.0044 (7)	−0.0001 (7)
N4	0.0331 (9)	0.0217 (9)	0.0280 (9)	−0.0003 (7)	0.0130 (7)	−0.0009 (7)
N5	0.0392 (11)	0.0432 (11)	0.0257 (9)	−0.0010 (9)	0.0028 (8)	0.0043 (8)
N6	0.0283 (9)	0.0215 (9)	0.0246 (9)	0.0013 (7)	0.0079 (7)	0.0015 (7)
C1	0.0256 (10)	0.0243 (10)	0.0249 (10)	0.0028 (8)	0.0088 (8)	0.0034 (8)
C2	0.0301 (11)	0.0237 (10)	0.0260 (10)	0.0024 (8)	0.0129 (8)	0.0027 (8)
C3	0.0400 (12)	0.0304 (12)	0.0350 (12)	0.0078 (9)	0.0165 (10)	0.0107 (10)
C4	0.0541 (15)	0.0222 (11)	0.0527 (15)	0.0098 (10)	0.0253 (12)	0.0115 (10)
C5	0.0569 (15)	0.0214 (11)	0.0533 (15)	−0.0005 (10)	0.0280 (12)	−0.0030 (10)
C6	0.0440 (13)	0.0241 (11)	0.0332 (12)	−0.0018 (9)	0.0177 (10)	−0.0026 (9)
C7	0.0258 (11)	0.0324 (11)	0.0257 (10)	0.0007 (9)	0.0081 (8)	0.0014 (9)
C8	0.0259 (11)	0.0396 (13)	0.0252 (10)	0.0003 (9)	0.0073 (9)	0.0018 (9)
C9	0.0294 (11)	0.0392 (13)	0.0307 (11)	0.0010 (9)	0.0051 (9)	0.0000 (10)
C10	0.0309 (12)	0.0491 (15)	0.0368 (13)	−0.0024 (11)	0.0075 (10)	−0.0112 (11)
C11	0.0362 (13)	0.0603 (16)	0.0269 (12)	−0.0022 (12)	0.0019 (10)	−0.0053 (11)
C12	0.0429 (14)	0.0539 (15)	0.0289 (12)	−0.0010 (12)	0.0012 (10)	0.0068 (11)
C13	0.0239 (10)	0.0241 (10)	0.0242 (10)	0.0001 (8)	0.0083 (8)	0.0012 (8)
C14	0.0252 (10)	0.0213 (10)	0.0262 (10)	−0.0006 (8)	0.0092 (8)	−0.0001 (8)
C15	0.0347 (12)	0.0236 (11)	0.0322 (11)	−0.0021 (9)	0.0095 (9)	−0.0030 (9)
C16	0.0401 (13)	0.0187 (11)	0.0492 (14)	0.0022 (9)	0.0174 (11)	0.0017 (10)
C17	0.0349 (12)	0.0252 (11)	0.0414 (13)	0.0069 (9)	0.0119 (10)	0.0106 (10)
C18	0.0298 (11)	0.0291 (11)	0.0277 (11)	0.0039 (9)	0.0090 (9)	0.0058 (8)

Geometric parameters (Å, º)

Ni1—N1	1.9700 (16)	C4—C5	1.372 (3)
Ni1—N6	2.1286 (16)	C4—H4	0.9400
Ni1—N4	2.1300 (16)	C5—C6	1.382 (3)
Ni1—Cl1	2.3326 (5)	C5—H5	0.9400
Ni1—Cl2	2.3538 (5)	C6—H6	0.9400
Ni1—Cl1^i	2.5812 (5)	C7—C8	1.482 (3)
Cl1—Ni1^i	2.5811 (5)	C8—C9	1.384 (3)
N1—C1	1.326 (2)	C9—C10	1.387 (3)
N1—C13	1.329 (2)	C9—H9	0.9400
N2—C1	1.327 (3)	C10—C11	1.368 (3)
N2—C7	1.342 (3)	C10—H10	0.9400
N3—C13	1.322 (2)	C11—C12	1.381 (3)
N3—C7	1.353 (3)	C11—H11	0.9400
N4—C6	1.331 (3)	C12—H12	0.9400
N4—C2	1.353 (2)	C13—C14	1.481 (3)
N5—C12	1.333 (3)	C14—C15	1.376 (3)
N5—C8	1.347 (3)	C15—C16	1.382 (3)
N6—C18	1.331 (2)	C15—H15	0.9400
N6—C14	1.355 (2)	C16—C17	1.379 (3)
C1—C2	1.484 (3)	C16—H16	0.9400
C2—C3	1.375 (3)	C17—C18	1.385 (3)
C3—C4	1.380 (3)	C17—H17	0.9400
C3—H3	0.9400	C18—H18	0.9400
N1—Ni1—N6	77.52 (6)	C4—C5—H5	120.2
N1—Ni1—N4	76.96 (6)	C6—C5—H5	120.2
N6—Ni1—N4	154.46 (6)	N4—C6—C5	122.3 (2)
N1—Ni1—Cl1	169.87 (5)	N4—C6—H6	118.8
N6—Ni1—Cl1	101.28 (4)	C5—C6—H6	118.8
N4—Ni1—Cl1	103.65 (5)	N2—C7—N3	125.40 (18)
N1—Ni1—Cl2	92.73 (5)	N2—C7—C8	118.76 (18)
N6—Ni1—Cl2	92.90 (4)	N3—C7—C8	115.81 (18)
N4—Ni1—Cl2	89.31 (5)	N5—C8—C9	123.76 (19)
Cl1—Ni1—Cl2	97.384 (19)	N5—C8—C7	115.95 (18)
N1—Ni1—Cl1^i	83.52 (5)	C9—C8—C7	120.27 (19)
N6—Ni1—Cl1^i	86.30 (4)	C8—C9—C10	118.3 (2)
N4—Ni1—Cl1^i	89.84 (5)	C8—C9—H9	120.9
Cl1—Ni1—Cl1^i	86.370 (18)	C10—C9—H9	120.9
Cl2—Ni1—Cl1^i	176.246 (19)	C11—C10—C9	118.7 (2)
Ni1—Cl1—Ni1^i	93.631 (18)	C11—C10—H10	120.7
C1—N1—C13	117.87 (17)	C9—C10—H10	120.7
C1—N1—Ni1	121.36 (13)	C10—C11—C12	119.2 (2)
C13—N1—Ni1	120.64 (13)	C10—C11—H11	120.4
C1—N2—C7	114.41 (17)	C12—C11—H11	120.4
C13—N3—C7	114.93 (17)	N5—C12—C11	123.8 (2)
C6—N4—C2	117.72 (17)	N5—C12—H12	118.1
C6—N4—Ni1	127.55 (14)	C11—C12—H12	118.1
C2—N4—Ni1	114.53 (12)	N3—C13—N1	123.33 (18)
C12—N5—C8	116.3 (2)	N3—C13—C14	122.80 (17)
C18—N6—C14	117.79 (17)	N1—C13—C14	113.86 (16)
C18—N6—Ni1	128.22 (13)	N6—C14—C15	123.07 (18)
C14—N6—Ni1	113.93 (12)	N6—C14—C13	113.96 (16)
N1—C1—N2	123.94 (18)	C15—C14—C13	122.96 (18)
N1—C1—C2	113.45 (17)	C14—C15—C16	118.22 (19)
N2—C1—C2	122.61 (17)	C14—C15—H15	120.9
N4—C2—C3	122.83 (19)	C16—C15—H15	120.9
N4—C2—C1	113.64 (16)	C17—C16—C15	119.33 (19)
C3—C2—C1	123.51 (18)	C17—C16—H16	120.3
C2—C3—C4	118.6 (2)	C15—C16—H16	120.3
C2—C3—H3	120.7	C16—C17—C18	119.0 (2)
C4—C3—H3	120.7	C16—C17—H17	120.5
C5—C4—C3	118.8 (2)	C18—C17—H17	120.5
C5—C4—H4	120.6	N6—C18—C17	122.54 (19)
C3—C4—H4	120.6	N6—C18—H18	118.7
C4—C5—C6	119.6 (2)	C17—C18—H18	118.7
C13—N1—C1—N2	−1.8 (3)	N2—C7—C8—C9	174.92 (19)
Ni1—N1—C1—N2	−177.77 (14)	N3—C7—C8—C9	−6.9 (3)
C13—N1—C1—C2	178.24 (16)	N5—C8—C9—C10	0.2 (3)
Ni1—N1—C1—C2	2.3 (2)	C7—C8—C9—C10	178.34 (18)
C7—N2—C1—N1	−1.2 (3)	C8—C9—C10—C11	−0.6 (3)
C7—N2—C1—C2	178.72 (17)	C9—C10—C11—C12	0.5 (3)
C6—N4—C2—C3	−4.1 (3)	C8—N5—C12—C11	−0.4 (3)
Ni1—N4—C2—C3	−179.45 (15)	C10—C11—C12—N5	0.0 (4)
C6—N4—C2—C1	174.13 (17)	C7—N3—C13—N1	−1.9 (3)
Ni1—N4—C2—C1	−1.2 (2)	C7—N3—C13—C14	176.77 (17)
N1—C1—C2—N4	−0.6 (2)	C1—N1—C13—N3	3.5 (3)
N2—C1—C2—N4	179.51 (17)	Ni1—N1—C13—N3	179.50 (14)
N1—C1—C2—C3	177.70 (18)	C1—N1—C13—C14	−175.29 (16)
N2—C1—C2—C3	−2.2 (3)	Ni1—N1—C13—C14	0.7 (2)
N4—C2—C3—C4	3.0 (3)	C18—N6—C14—C15	2.1 (3)
C1—C2—C3—C4	−175.10 (19)	Ni1—N6—C14—C15	−175.50 (15)
C2—C3—C4—C5	0.6 (3)	C18—N6—C14—C13	−179.03 (16)
C3—C4—C5—C6	−2.9 (3)	Ni1—N6—C14—C13	3.4 (2)
C2—N4—C6—C5	1.7 (3)	N3—C13—C14—N6	178.41 (17)
Ni1—N4—C6—C5	176.33 (16)	N1—C13—C14—N6	−2.8 (2)
C4—C5—C6—N4	1.8 (3)	N3—C13—C14—C15	−2.7 (3)
C1—N2—C7—N3	3.0 (3)	N1—C13—C14—C15	176.14 (18)
C1—N2—C7—C8	−179.11 (17)	N6—C14—C15—C16	−0.7 (3)
C13—N3—C7—N2	−1.5 (3)	C13—C14—C15—C16	−179.52 (18)
C13—N3—C7—C8	−179.46 (17)	C14—C15—C16—C17	−1.3 (3)
C12—N5—C8—C9	0.3 (3)	C15—C16—C17—C18	1.8 (3)
C12—N5—C8—C7	−177.95 (19)	C14—N6—C18—C17	−1.4 (3)
N2—C7—C8—N5	−6.8 (3)	Ni1—N6—C18—C17	175.71 (15)
N3—C7—C8—N5	171.38 (17)	C16—C17—C18—N6	−0.5 (3)

Symmetry code: (i) −x, −y+1, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C4—H4···Cl2^ii	0.94	2.76	3.605 (2)	150
C15—H15···Cl2^iii	0.94	2.57	3.471 (2)	162

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