Commensurate and incommensurate structures of the hexabromotellurate(IV) bis{dibromodiselenate(I)} ion – [(C2H5)n(C6H5)4−nP]2[TeBr6(Se2Br2)2], n = 0,1

Janickis, V.; Nečas, M.; Novosad, J.; Dušek, M.; Petříček, V.

doi:10.1107/S010876810201772X

Commensurate and incommensurate structures of the hexabromotellurate(IV) bis{dibromodiselenate(I)} ion - [(C₂H₅)_n(C₆H₅)_4-nP]₂[TeBr₆(Se₂Br₂)₂], n = 0,1

V. Janickis, M. Necas, J. Novosad, M. Dusek and V. Petrícek

Structure analysis of [(C₂H₅)_n(C₆H₅)_4-nP]₂[TeBr₆(Se₂Br₂)₂] is presented for n = 1 and 0 [hereafter (I) and (II)]. Crystal (I) has been synthesized from elemental selenium, tellurium tetrabromide, ethyltriphenylphosphonium bromide and bromine. It has a standard monoclinic structure, space group

, and has been solved and refined to R = 0.0357 for 4803 observed X-ray reflections by traditional techniques. Crystal (II), which has been prepared from elemental selenium, tellurium tetrabromide, tetraphenylphosphonium bromide and bromine, is an incommensurately one-dimensionally modulated structure with planar monoclinic superspace group. (II) has been refined to R = 0.0501 for 4247 observed reflections. The modulation of the atoms that belong to the anion switches between two different basic positions, which are described by the crenel function algorithm. The modulation of the phenyl groups is much weaker and it could be refined within the rigid-body approximation. The TeBr₆ octahedron is nearly regular in both structures. The two Br atoms of the octahedron have a bond to one of the Se atoms in an Se₂Br₂ molecule. For (I) both bonded Br atoms are trans positioned, while for (II) they can be either trans or cis positioned. The alternations of those arrangements are caused by modulation. The point group of the anion is

for crystal (I) and

for the average structure of crystal (II).

Keywords: hexabromotellurate(IV) bis{dibromodiselenate(I)}.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S010876810201772X/sn0022sup1.cif Contains datablocks global, I, II
	Structure factor file (CIF format) https://doi.org/10.1107/S010876810201772X/sn0022Isup2.hkl Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S010876810201772X/sn0022IIsup3.hkl Contains datablock II

CCDC reference: 201608

Computing details top

For both compounds, program(s) used to refine structure: (Jana2000; Petricek and Dusek, 2000); software used to prepare material for publication: (Jana2000; Petricek and Dusek, 2000).

Figures top

(I) top

Crystal data top

C₂₀H₂₀Br₅PSe₂Te_0.5	Z = 4
M_r = 912.6	F(000) = 1696
Monoclinic, P2₁/c	D_x = 2.32 Mg m⁻³ D_m = 2.25 Mg m⁻³ D_m measured by flotation method
Hall symbol: -P 2ybc	Mo Kα radiation, λ = 0.71073 Å
a = 10.363 (2) Å	µ = 11.09 mm⁻¹
b = 12.830 (3) Å	T = 120 K
c = 19.666 (4) Å	Prism, dark red
β = 92.43 (3)°	0.20 × 0.15 × 0.10 mm
V = 2612.4 (10) Å³

Data collection top

KUMA CCD diffractometer	6065 independent reflections
Radiation source: X-ray	4803 reflections with I > 3σ(I)
Graphite monochromator	R_int = 0.058
Integration scans	θ_max = 28.4°, θ_min = 3.3°
Absorption correction: empirical ?	h = −13→13
T_min = 0.168, T_max = 0.287	k = −16→17
18202 measured reflections	l = −25→26

Refinement top

Refinement on F	All H-atom parameters refined
R[F² > 2σ(F²)] = 0.036	Weighting scheme based on measured s.u.'s w = 1/(σ²(F) + 0.0001F²)
wR(F²) = 0.039	(Δ/σ)_max = 0.002
S = 2.22	Δρ_max = 1.61 e Å⁻³
4803 reflections	Δρ_min = −1.77 e Å⁻³
320 parameters

Crystal data top

C₂₀H₂₀Br₅PSe₂Te_0.5	V = 2612.4 (10) Å³
M_r = 912.6	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 10.363 (2) Å	µ = 11.09 mm⁻¹
b = 12.830 (3) Å	T = 120 K
c = 19.666 (4) Å	0.20 × 0.15 × 0.10 mm
β = 92.43 (3)°

Data collection top

KUMA CCD diffractometer	6065 independent reflections
Absorption correction: empirical ?	4803 reflections with I > 3σ(I)
T_min = 0.168, T_max = 0.287	R_int = 0.058
18202 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.036	320 parameters
wR(F²) = 0.039	All H-atom parameters refined
S = 2.22	Δρ_max = 1.61 e Å⁻³
4803 reflections	Δρ_min = −1.77 e Å⁻³

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

	x	y	z	U_iso*/U_eq
Te	0.5	0.5	0	0.01037 (14)
Se1	0.90717 (5)	0.60102 (4)	0.08995 (3)	0.01641 (17)
Se2	1.09242 (5)	0.51128 (4)	0.10874 (3)	0.01585 (16)
Br1	0.59468 (5)	0.68142 (4)	0.05043 (3)	0.01645 (16)
Br2	0.73669 (5)	0.40980 (4)	0.02539 (3)	0.01631 (16)
Br3	0.57473 (5)	0.55747 (4)	−0.12439 (3)	0.01714 (17)
Br4	0.95115 (5)	0.75904 (4)	0.15069 (3)	0.01970 (17)
Br5	1.06530 (6)	0.44172 (5)	0.21891 (3)	0.02403 (19)
P	0.32490 (13)	0.04742 (11)	0.18531 (7)	0.0123 (4)
C1	0.1987 (5)	0.0993 (4)	0.1302 (3)	0.0143 (16)
C2	0.1065 (5)	0.1655 (5)	0.1533 (3)	0.0192 (18)
C3	0.0146 (5)	0.2095 (5)	0.1080 (3)	0.0230 (19)
C4	0.0153 (5)	0.1865 (4)	0.0394 (3)	0.0212 (18)
C5	0.1060 (6)	0.1181 (5)	0.0158 (3)	0.025 (2)
C6	0.1978 (6)	0.0748 (5)	0.0604 (3)	0.025 (2)
C7	0.3024 (5)	−0.0888 (4)	0.2008 (3)	0.0142 (16)
C8	0.2777 (5)	−0.1268 (4)	0.2655 (3)	0.0156 (17)
C9	0.2675 (5)	−0.2326 (5)	0.2760 (3)	0.0195 (18)
C10	0.2824 (5)	−0.3016 (4)	0.2225 (3)	0.0214 (18)
C11	0.3070 (6)	−0.2663 (4)	0.1585 (3)	0.0219 (19)
C12	0.3175 (5)	−0.1592 (4)	0.1474 (3)	0.0181 (17)
C13	0.4751 (5)	0.0594 (4)	0.1439 (3)	0.0119 (15)
C14	0.5760 (5)	−0.0080 (4)	0.1630 (3)	0.0172 (17)
C15	0.6917 (5)	−0.0010 (5)	0.1321 (3)	0.0202 (18)
C16	0.7093 (5)	0.0723 (4)	0.0822 (3)	0.0193 (18)
C17	0.6111 (6)	0.1417 (5)	0.0626 (3)	0.0216 (19)
C18	0.4942 (5)	0.1360 (4)	0.0946 (3)	0.0174 (17)
C19	0.3328 (5)	0.1171 (4)	0.2645 (3)	0.0145 (16)
C20	0.3677 (6)	0.2333 (4)	0.2567 (3)	0.0198 (18)
H2	0.112 (5)	0.175 (4)	0.2018 (7)	0.023 (4)*
H3	−0.052 (4)	0.256 (3)	0.123 (3)	0.023 (4)*
H4	−0.049 (4)	0.222 (4)	0.011 (2)	0.023 (4)*
H5	0.115 (5)	0.106 (4)	−0.0317 (8)	0.023 (4)*
H6	0.257 (4)	0.028 (3)	0.040 (3)	0.023 (4)*
H8	0.260 (5)	−0.077 (3)	0.300 (2)	0.023 (4)*
H9	0.244 (5)	−0.258 (4)	0.3194 (13)	0.023 (4)*
H10	0.276 (5)	−0.3738 (14)	0.234 (3)	0.023 (4)*
H11	0.320 (5)	−0.317 (3)	0.1236 (19)	0.023 (4)*
H12	0.358 (5)	−0.131 (4)	0.1084 (17)	0.023 (4)*
H14	0.558 (5)	−0.070 (2)	0.188 (2)	0.023 (4)*
H15	0.753 (4)	−0.053 (3)	0.147 (3)	0.023 (4)*
H16	0.786 (3)	0.075 (4)	0.056 (2)	0.023 (4)*
H17	0.613 (5)	0.194 (3)	0.028 (2)	0.023 (4)*
H18	0.425 (3)	0.185 (3)	0.087 (3)	0.023 (4)*
H19a	0.249 (2)	0.108 (4)	0.283 (2)	0.023 (4)*
H19b	0.401 (4)	0.080 (4)	0.289 (2)	0.023 (4)*
H20a	0.304 (3)	0.2669 (11)	0.227 (2)	0.023 (4)*
H20b	0.444 (3)	0.2395 (7)	0.231 (2)	0.023 (4)*
H20c	0.380 (5)	0.2644 (12)	0.3007 (6)	0.023 (4)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Te	0.0092 (2)	0.0109 (2)	0.0109 (2)	0.00088 (19)	−0.00080 (18)	0.0009 (2)
Se1	0.0171 (3)	0.0183 (3)	0.0137 (3)	0.0026 (2)	−0.0015 (2)	−0.0002 (2)
Se2	0.0161 (3)	0.0149 (3)	0.0167 (3)	0.0020 (2)	0.0019 (2)	−0.0006 (2)
Br1	0.0165 (3)	0.0140 (3)	0.0185 (3)	−0.0004 (2)	−0.0029 (2)	−0.0010 (2)
Br2	0.0147 (3)	0.0150 (3)	0.0190 (3)	0.0027 (2)	−0.0023 (2)	0.0011 (2)
Br3	0.0180 (3)	0.0199 (3)	0.0136 (3)	0.0006 (2)	0.0015 (2)	0.0033 (2)
Br4	0.0223 (3)	0.0176 (3)	0.0191 (3)	0.0048 (2)	−0.0007 (2)	−0.0020 (2)
Br5	0.0273 (3)	0.0245 (3)	0.0199 (3)	−0.0010 (3)	−0.0025 (3)	0.0077 (3)
P	0.0149 (7)	0.0106 (7)	0.0116 (7)	0.0022 (5)	0.0022 (5)	0.0008 (6)
C1	0.017 (3)	0.012 (3)	0.014 (3)	0.002 (2)	0.000 (2)	−0.001 (2)
C2	0.011 (3)	0.027 (3)	0.020 (3)	−0.004 (2)	0.001 (2)	0.001 (3)
C3	0.016 (3)	0.023 (3)	0.030 (4)	0.001 (2)	0.001 (3)	0.001 (3)
C4	0.017 (3)	0.019 (3)	0.027 (3)	0.000 (2)	−0.003 (2)	0.006 (3)
C5	0.030 (3)	0.031 (4)	0.014 (3)	0.007 (3)	−0.004 (3)	−0.001 (3)
C6	0.029 (3)	0.025 (3)	0.021 (3)	0.013 (3)	0.003 (3)	−0.004 (3)
C7	0.012 (3)	0.014 (3)	0.017 (3)	−0.001 (2)	0.001 (2)	0.002 (2)
C8	0.013 (3)	0.020 (3)	0.014 (3)	0.002 (2)	0.005 (2)	0.000 (2)
C9	0.019 (3)	0.021 (3)	0.019 (3)	−0.008 (2)	0.002 (2)	0.010 (3)
C10	0.015 (3)	0.014 (3)	0.035 (4)	−0.004 (2)	−0.001 (3)	0.008 (3)
C11	0.024 (3)	0.016 (3)	0.026 (3)	−0.005 (2)	0.004 (3)	−0.006 (3)
C12	0.019 (3)	0.019 (3)	0.017 (3)	−0.003 (2)	0.003 (2)	0.001 (3)
C13	0.015 (3)	0.009 (3)	0.012 (3)	0.001 (2)	0.001 (2)	0.000 (2)
C14	0.017 (3)	0.019 (3)	0.016 (3)	0.000 (2)	−0.001 (2)	0.005 (2)
C15	0.020 (3)	0.019 (3)	0.021 (3)	0.009 (2)	−0.001 (2)	−0.001 (3)
C16	0.015 (3)	0.023 (3)	0.020 (3)	−0.005 (2)	0.005 (2)	−0.008 (3)
C17	0.027 (3)	0.017 (3)	0.021 (3)	−0.009 (3)	0.006 (3)	0.001 (3)
C18	0.023 (3)	0.009 (3)	0.020 (3)	0.005 (2)	0.004 (2)	0.003 (2)
C19	0.019 (3)	0.015 (3)	0.010 (3)	0.003 (2)	0.003 (2)	−0.001 (2)
C20	0.023 (3)	0.020 (3)	0.017 (3)	0.003 (2)	0.002 (2)	−0.002 (3)

Geometric parameters (Å, º) top

Te—Br1	2.6985 (5)	Se1—Br2	3.2499 (8)
Te—Br2	2.7388 (5)	Se1—Br4	2.3873 (8)
Te—Br3	2.6996 (5)	Se2—Br2ⁱ	3.3936 (8)
Se1—Se2	2.2555 (8)	Se2—Br3ⁱ	3.5610 (7)
Se1—Br1	3.4556 (7)	Se2—Br5	2.3708 (8)

Br1—Te—Br2	89.346 (16)	Se1—Se2—Br5	102.06 (3)
Br1—Te—Br2ⁱⁱ	90.654 (16)	Se2—Se1—Br2	97.09 (2)
Br1—Te—Br3	89.063 (17)	Br2—Se1—Br4	157.77 (3)
Br1—Te—Br3ⁱⁱ	90.937 (17)	Te—Br2—Se1	102.712 (19)
Br2—Te—Br3	89.516 (16)	Se2—Se1—Br1	166.46 (3)
Br2—Te—Br3ⁱⁱ	90.484 (16)	Se1—Se2—Br2ⁱ	100.89 (2)
Se2—Se1—Br4	102.03 (3)

Br4—Se1—Se2—Br5	80.76 (3)	Br5—Se2—Se1—Br2	−87.84 (3)

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

(II) top

Crystal data top

C₂₄H₂₀Br₅PSe₂Te_0.5	V = 2913.9 (10) Å³
M_r = 960.6	Z = 4
Monoclinic, P2₁/c	F(000) = 1792
q = 0.73630a* + 0.54520c*	D_x = 2.189 (1) Mg m⁻³
Hall symbol: -P 2ybc	Mo Kα radiation, λ = 0.71069 Å
a = 11.261 (2) Å	µ = 9.95 mm⁻¹
b = 24.543 (4) Å	T = 120 K
c = 10.814 (2) Å	Parallelepiped, dark red
β = 102.84 (3)°	0.22 × 0.2 × 0.12 mm

Data collection top

Oxford Instruments CCD diffractometer	4247 reflections with I > 3σ(I)
integration technique scans	R_int = 0.060
Absorption correction: gaussian (Jana2000; Petricek and Dusek, 2000)	θ_max = 28.5°, θ_min = 3.3°
T_min = 0.159, T_max = 0.337	h = −15→14
17374 measured reflections	k = −31→31
8052 independent reflections	l = −11→14

Refinement top

Refinement on F	219 parameters
R[F² > 2σ(F²)] = 0.050	Weighting scheme based on measured s.u.'s w = 1/(σ²(F) + 0.0001F²)
wR(F²) = 0.049	(Δ/σ)_max = 0.003
S = 1.84	Δρ_max = 2.35 e Å⁻³
4247 reflections	Δρ_min = −1.32 e Å⁻³

Crystal data top

C₂₄H₂₀Br₅PSe₂Te_0.5	β = 102.84 (3)°
M_r = 960.6	V = 2913.9 (10) Å³
Monoclinic, P2₁/c	Z = 4
q = 0.73630a* + 0.54520c*	Mo Kα radiation
a = 11.261 (2) Å	µ = 9.95 mm⁻¹
b = 24.543 (4) Å	T = 120 K
c = 10.814 (2) Å	0.22 × 0.2 × 0.12 mm

Data collection top

Oxford Instruments CCD diffractometer	8052 independent reflections
Absorption correction: gaussian (Jana2000; Petricek and Dusek, 2000)	4247 reflections with I > 3σ(I)
T_min = 0.159, T_max = 0.337	R_int = 0.060
17374 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.050	219 parameters
wR(F²) = 0.049	Δρ_max = 2.35 e Å⁻³
S = 1.84	Δρ_min = −1.32 e Å⁻³
4247 reflections

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

	x	y	z	U_iso*/U_eq
Te	0	0	0	0.0121 (3)
Br1	0.04905 (10)	0.01155 (9)	−0.23200 (13)	0.0198 (5)
Br2	0.1730 (2)	0.07696 (13)	0.0938 (4)	0.0207 (5)
Br3	0.1738 (3)	−0.07701 (13)	0.0556 (2)	0.0200 (7)
Se1	0.35249 (11)	0.05142 (5)	−0.08605 (15)	0.0243 (4)
Br4	0.45624 (12)	0.01994 (5)	−0.24449 (17)	0.0337 (4)
Se2	0.50538 (12)	0.09093 (5)	0.05825 (15)	0.0264 (4)
Br5	0.52143 (13)	0.17905 (5)	−0.02883 (17)	0.0361 (5)
P	0.5	0.19078 (10)	0.5	0.0174 (9)
C1a	0.3758 (5)	0.1470 (2)	0.5156 (6)	0.0189 (17)
C2a	0.3205 (8)	0.1507 (3)	0.6203 (9)	0.0262 (19)
C3a	0.2234 (8)	0.1156 (4)	0.6251 (10)	0.030 (2)
C4a	0.1845 (9)	0.0780 (4)	0.5309 (11)	0.029 (2)
C5a	0.2396 (9)	0.0740 (4)	0.4299 (10)	0.028 (2)
C6a	0.3358 (8)	0.1084 (3)	0.4208 (9)	0.025 (2)
H2a	0.350 (4)	0.1772 (14)	0.685 (3)	0.025 (6)*
H3a	0.192 (4)	0.1176 (18)	0.701 (3)	0.025 (6)*
H4a	0.119 (3)	0.0542 (14)	0.537 (5)	0.025 (6)*
H5a	0.209 (4)	0.0500 (16)	0.360 (3)	0.025 (6)*
H6a	0.377 (4)	0.1032 (18)	0.352 (3)	0.025 (6)*
C1b	0.4548 (5)	0.2342 (2)	0.3625 (5)	0.0189 (18)
C2b	0.5347 (8)	0.2767 (4)	0.3468 (8)	0.026 (2)
C3b	0.5024 (9)	0.3101 (4)	0.2397 (9)	0.030 (2)
C4b	0.3945 (9)	0.3022 (4)	0.1531 (9)	0.029 (2)
C5b	0.3162 (9)	0.2613 (4)	0.1695 (9)	0.028 (2)
C6b	0.3453 (8)	0.2268 (4)	0.2742 (8)	0.025 (2)
H2b	0.609 (3)	0.2815 (14)	0.410 (3)	0.025 (6)*
H3b	0.556 (4)	0.3400 (15)	0.236 (4)	0.025 (6)*
H4b	0.374 (4)	0.3260 (19)	0.081 (3)	0.025 (6)*
H5b	0.244 (4)	0.2536 (15)	0.106 (4)	0.025 (6)*
H6b	0.287 (4)	0.2000 (16)	0.287 (4)	0.025 (6)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Te	0.0123 (4)	0.0127 (4)	0.0122 (5)	0	0.0045 (4)	0
Br1	0.0203 (6)	0.0264 (11)	0.0141 (7)	−0.0039 (11)	0.0066 (6)	0.0002 (12)
Br2	0.0159 (7)	0.0215 (8)	0.0236 (11)	−0.0021 (6)	0.0024 (8)	−0.0039 (6)
Br3	0.0206 (8)	0.0195 (8)	0.0189 (17)	0.0065 (6)	0.0023 (11)	−0.0047 (8)
Se1	0.0199 (5)	0.0254 (6)	0.0267 (7)	−0.0037 (4)	0.0032 (5)	0.0005 (5)
Br4	0.0345 (7)	0.0393 (6)	0.0286 (9)	0.0013 (5)	0.0096 (6)	0.0018 (5)
Se2	0.0181 (5)	0.0270 (5)	0.0324 (8)	−0.0029 (4)	0.0021 (6)	0.0016 (5)
Br5	0.0350 (7)	0.0268 (6)	0.0420 (11)	−0.0110 (5)	−0.0011 (7)	0.0042 (5)
P	0.0134 (13)	0.0179 (14)	0.0206 (16)	0	0.0026 (12)	0
C1a	0.016 (3)	0.017 (2)	0.023 (3)	0.000 (2)	0.005 (2)	0.001 (2)
C2a	0.029 (3)	0.019 (3)	0.033 (4)	−0.001 (2)	0.012 (3)	0.000 (2)
C3a	0.028 (3)	0.032 (3)	0.035 (4)	0.000 (2)	0.020 (3)	0.006 (3)
C4a	0.025 (3)	0.031 (3)	0.031 (4)	−0.010 (2)	0.005 (3)	0.015 (3)
C5a	0.033 (3)	0.025 (3)	0.022 (4)	−0.012 (3)	−0.002 (3)	0.003 (3)
C6a	0.028 (3)	0.021 (3)	0.027 (4)	0.001 (2)	0.008 (3)	0.004 (3)
C1b	0.020 (3)	0.020 (3)	0.018 (2)	0.002 (2)	0.006 (2)	0.002 (2)
C2b	0.023 (3)	0.026 (4)	0.030 (3)	0.004 (3)	0.006 (2)	0.006 (2)
C3b	0.033 (4)	0.022 (4)	0.037 (3)	−0.002 (3)	0.015 (3)	0.010 (3)
C4b	0.049 (4)	0.014 (5)	0.024 (3)	0.006 (3)	0.007 (3)	0.007 (3)
C5b	0.036 (4)	0.020 (4)	0.021 (3)	0.004 (3)	−0.006 (3)	−0.001 (3)
C6b	0.026 (4)	0.020 (4)	0.030 (3)	0.003 (3)	0.007 (2)	0.002 (3)

Experimental details

	(I)	(II)
Crystal data
Chemical formula	C₂₀H₂₀Br₅PSe₂Te_0.5	C₂₄H₂₀Br₅PSe₂Te_0.5
M_r	912.6	960.6
Crystal system, space group	Monoclinic, P2₁/c	Monoclinic, P2₁/c
Temperature (K)	120	120
a, b, c (Å)	10.363 (2), 12.830 (3), 19.666 (4)	-P 2ybc
β (°)	90, 92.43 (3), 90	11.261 (2), 24.543 (4), 10.814 (2)
V (Å³)	2612.4 (10)	90, 102.84 (3), 90
Z	4	2913.9 (10)
Radiation type	Mo Kα	?
µ (mm⁻¹)	11.09	?
Crystal size (mm)	0.20 × 0.15 × 0.10	Dark red

Data collection
Diffractometer	KUMA CCD diffractometer	Oxford Instruments CCD diffractometer
Absorption correction	Empirical	Gaussian (Jana2000; Petricek and Dusek, 2000)
T_min, T_max	0.168, 0.287	0.159, 0.337
No. of measured, independent and observed [I > 3σ(I)] reflections	18202, 6065, 4803	17374, 8052, 4247
R_int	0.058	0.060
(sin θ/λ)_max (Å⁻¹)	0.670	0.672

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.036, 0.039, 2.22	0.050, 0.049, 1.84
No. of reflections	4803	4247
No. of parameters	320	219
No. of restraints	?	?
H-atom treatment	All H-atom parameters refined	?
Δρ_max, Δρ_min (e Å⁻³)	1.61, −1.77	2.35, −1.32

Computer programs: (Jana2000; Petricek and Dusek, 2000).

Selected geometric parameters (Å, º) for (I) top

Te—Br1	2.6985 (5)	Se1—Br2	3.2499 (8)
Te—Br2	2.7388 (5)	Se1—Br4	2.3873 (8)
Te—Br3	2.6996 (5)	Se2—Br2ⁱ	3.3936 (8)
Se1—Se2	2.2555 (8)	Se2—Br3ⁱ	3.5610 (7)
Se1—Br1	3.4556 (7)	Se2—Br5	2.3708 (8)

Br1—Te—Br2	89.346 (16)	Se1—Se2—Br5	102.06 (3)
Br1—Te—Br2ⁱⁱ	90.654 (16)	Se2—Se1—Br2	97.09 (2)
Br1—Te—Br3	89.063 (17)	Br2—Se1—Br4	157.77 (3)
Br1—Te—Br3ⁱⁱ	90.937 (17)	Te—Br2—Se1	102.712 (19)
Br2—Te—Br3	89.516 (16)	Se2—Se1—Br1	166.46 (3)
Br2—Te—Br3ⁱⁱ	90.484 (16)	Se1—Se2—Br2ⁱ	100.89 (2)
Se2—Se1—Br4	102.03 (3)

Br4—Se1—Se2—Br5	80.76 (3)	Br5—Se2—Se1—Br2	−87.84 (3)

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

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Commensurate and incommensurate structures of the hexabromotellurate(IV) bis{dibromodiselenate(I)} ion - [(C2H5)n(C6H5)4-nP]2[TeBr6(Se2Br2)2], n = 0,1

Supporting information

Commensurate and incommensurate structures of the hexabromotellurate(IV) bis{dibromodiselenate(I)} ion - [(C₂H₅)_n(C₆H₅)_4-nP]₂[TeBr₆(Se₂Br₂)₂], n = 0,1