I8Sb10Ge36

Kars, M.; Roisnel, T.; Dorcet, V.; Rebbah, A.; Otero-Diáz, L.C.

doi:10.1107/S1600536810017496

I₈Sb₁₀Ge₃₆

M. Kars, T. Roisnel, V. Dorcet, A. Rebbah et L. C. Otero-Diáz

Single crystals of the title compound, octaiodide decaantimonate hexatriacontagermanide, were grown by chemical transport reactions. The structure is isotypic with the analogous clathrates-I. In this structure, the (Ge,Sb)₄₆ framework consists of statistically occupied Ge and Sb sites that atoms form bonds in a distorted tetrahedral arrangement. They form polyhedra that are covalently bonded to each other by shared faces. There are two polyhedra of different sizes, viz. a (Ge,Sb)₂₀ dodecahedron and a (Ge,Sb)₂₄ tetracosahedron in a 1:3 ratio. The guest atom (iodine) resides inside these polyhedra with symmetry m3 (Wyckoff position 2a) and $\overline{4}$ 2m (Wyckoff position 2d), respectively.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536810017496/br2144sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536810017496/br2144Isup2.hkl Contains datablock I

checkCIF report

Key indicators

Single-crystal X-ray study
T = 150 K
Mean () = 0.000 Å
Disorder in main residue
R factor = 0.037
wR factor = 0.091
Data-to-parameter ratio = 55.7

checkCIF/PLATON results

No syntax errors found



Alert level A
GEOM006_ALERT_1_A  _geom_angle_atom_site_label_2 is missing
            Label identifying the atom site 2.
GEOM007_ALERT_1_A  _geom_angle_atom_site_label_3 is missing
            Label identifying the atom site 3.

Alert level C
PLAT935_ALERT_2_C Large Value of Calc. Pseudo Extinction Parameter       0.12
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............      48.00 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  GE1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  GE1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  GE1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  GE1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  GE1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  GE1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  GE1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  GE1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  GE1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  GE1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  GE1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  GE1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  SB1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  SB1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  SB1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  SB1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  SB1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  SB1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  SB1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  SB1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  SB1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  SB1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  SB1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I1     --  SB1     ..       3.60 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  GE1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  GE1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  GE1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  GE1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  GE1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  GE1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  GE1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  GE1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  SB3     ..       3.85 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  SB3     ..       3.85 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  SB3     ..       3.85 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  SB3     ..       3.85 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  SB1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  SB1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  SB1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  SB1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  SB1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  SB1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  SB1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  SB1     ..       3.66 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  GE3     ..       3.85 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  GE3     ..       3.85 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  GE3     ..       3.85 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   I2     --  GE3     ..       3.85 Ang.
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      45.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3
PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found          !
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
PLAT929_ALERT_5_G No Weight Pars,Obs and Calc R1,wR2,S not checked          !

   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  54 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

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

Comment top

Les clathrates semiconducteurs de formulation X₈Ge₃₈A₈ (X: Cl, Br, I; A: P, As, Sb) (Menke & von Schnering, 1973; von Schnering & Menke, 1976) constituent les premiers clathrates à sous réseau hôte anionique et à réseau d'accueil mixte et cationique. Les structures de ces clathrates ont été déterminées par isotypie aux hydrates de gaz correspondants (Pauling & Marsh, 1952). De plus au cours d'essais de synthèse du clathrate vide Ge₄₆, une phase qui correspond à I₈Ge_46-_xI_x (x = 8/3) avait été obtenue de manière inattendue (Nesper et al., 1986). Ces composés ont connus un regain d'intérêt au cours de ces dernières années, essentiellement en raison de leurs propriétés semi-conductrices (Chu et al., 1982), thermoélectriques (Kishimoto et al., 2006) et de conductivités thermique très prometteuses (Shimizu et al., 2009). L'histoire et les derniers développements des composés type clathrate du silicium et des éléments apparentés de la colonne 14 ont été relatés récement dans un étendu article par Cros & Pouchard (2009). Le composé I₈Sb₁₀Ge₃₆ est décrit par la juxtaposition de deux types de polyèdres: les dodécaèdres pentagonaux (Ge, Sb)₂₀ et les tétrakaïdècaèdres (Ge, Sb)₂₄. Les atomes d'iode se logent au centre des cavités formées par ces polyèdres. Les atomes clathrands possédent une coordination tétraédriques avec des distances [2.5032 (3)–2.5562 (6) Å] comparables à celles obtenues dans les composés clathrates Ge₁₄Ga₁₂Sb₂₀I₈ [2.5792 (4)–2.6836 (3) Å] (von Schnering & Menke, 1976) et dans Ba₈Ga_17.134Sb_2.78Ge_25.595 [2.462 (3)–2.5791 (3) Å] (Latturner et al., 2000). Enfin, il faut remarquer que comme pour le composé I₈As₂₁Ge₂₅ (Ayouz et al., 2009) l'agitation thermique (ADP's) autour de l'atome I2 (site 6d) est comparable à celles des autres atomes constituants le clathrate, ce n'est pas le cas de nombreux composés clathrates au germanium où l'agitation thermique autour de X2 est beaucoup plus large: X₈Ga₁₆Ge₃₀ (X: Sr, Eu) (Nolas et al., 2000) et Ge_40.0Te_5.3I₈ (Kovnir et al., 2006).

Related literature top

La synthèse en phase vapeur des premiers clathrates X₈Ge₃₈A₈ (X = Cl, Br, I; A = P, As, Sb) etait décrite par Menke & von Schnering (1973) et von Schnering & Menke (1976). Les structures sont isotypes aux hydrates de gaz correspondants (Pauling & Marsh, 1952). Pour les propriétés semiconductrices et thermoélectriques, voir respectivement Chu et al. (1982) et Kishimoto et al. (2006). Pour les propriétés structurales et la conductivité thermique, voir Nolas et al. (2000) et Shimizu et al. (2009). L'histoire et les développements récents des composés type clathrate du silicium et des éléments de la colonne 14 ont été relatés par Cros & Pouchard (2009). L'étude par diffraction électronique et HRTEM du clathrate Ge_40.0Te_5.3I₈ a été réalisée par Kovnir et al. (2006). Pour autres composés type clathrate du germanium, voir Ayouz (2009); Latturner et al. (2000); Nesper et al. (1986).

Experimental top

La synthèse de monocristaux de I₈Sb₁₀Ge₃₆ a été réalisée par la méthode de transport en phase vapeur à partir d'un mélange d'éléments purs. Le mélange broyé puis scellé dans un tube en quartz, est porté à une température de 1100 K pendant environ une semaine.

Structure description top

Computing details top

Data collection: SAINT (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXS97 Sheldrick, (2008); program(s) used to refine structure: JANA2000 (Petříček et al., 2000); molecular graphics: DIAMOND (Brandenburg & Putz, 2009); software used to prepare material for publication: JANA2000 (Petříček et al., 2000).

Figures top

	Fig. 1. Structure du clathrate I₈Sb₁₀Ge₃₆ montrant les deux types de polyèdres: les dodécaèdres pentagonaux (Ge, Sb)₂₀ (en rose) et les tétrakaïdècaèdres (Ge, Sb)₂₄ (en gris). Les atomes d'iode sont localisés au centre de ces polyèdres.
	Fig. 2. Deux cages adjacentes dans la structure du clathrate I₈Sb₁₀Ge₃₆ avec un déplacement des ellipsoïdes à 95% de probabilité.

octaiodide decaantimonate hexatriacontagermanide top

Crystal data top

I₈Sb₁₀Ge₃₆	D_x = 6.213 Mg m⁻³
M_r = 4834.8	Mo Kα radiation, λ = 0.71073 Å
Cubic, Pm3n	Cell parameters from 6120 reflections
Hall symbol: -P 4n 2 3	θ = 2.6–45.3°
a = 10.8907 (2) Å	µ = 30.49 mm⁻¹
V = 1291.72 (3) Å³	T = 150 K
Z = 1	Cubic, black
F(000) = 2082	0.10 × 0.08 × 0.07 mm

Data collection top

Bruker APEXII diffractometer	1003 independent reflections
Radiation source: fine-focus sealed tube	900 reflections with I > 3σ(I)
Graphite monochromator	R_int = 0.041
CCD rotation images, thin slices scans	θ_max = 45.3°, θ_min = 2.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 2002)	h = −21→18
T_min = 0.082, T_max = 0.116	k = −21→21
27124 measured reflections	l = −20→20

Refinement top

Refinement on F	3 restraints
R[F > 3σ(F)] = 0.037	Weighting scheme based on measured s.u.'s w = 1/[σ²(F) + 0.001444F²]
wR(F) = 0.091	(Δ/σ)_max = 0.0004
S = 2.00	Δρ_max = 1.48 e Å⁻³
1003 reflections	Δρ_min = −2.97 e Å⁻³
18 parameters

Crystal data top

I₈Sb₁₀Ge₃₆	Z = 1
M_r = 4834.8	Mo Kα radiation
Cubic, Pm3n	µ = 30.49 mm⁻¹
a = 10.8907 (2) Å	T = 150 K
V = 1291.72 (3) Å³	0.10 × 0.08 × 0.07 mm

Data collection top

Bruker APEXII diffractometer	1003 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 2002)	900 reflections with I > 3σ(I)
T_min = 0.082, T_max = 0.116	R_int = 0.041
27124 measured reflections

Refinement top

R[F > 3σ(F)] = 0.037	18 parameters
wR(F) = 0.091	3 restraints
S = 2.00	Δρ_max = 1.48 e Å⁻³
1003 reflections	Δρ_min = −2.97 e Å⁻³

Special details top

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors are based on F, with F set to zero for negative F². The threshold expression of F² > n*σ(F²) is used only for calculating R-factors etc. and is not relevant to the choice of reflections for refinement. The program used for refinement, Jana2000, uses the weighting scheme based on the experimental expectations, see _refine_ls_weighting_details, that does not force S to be one. Therefore the values of S are usually larger then the ones from the SHELX program.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
I1	0	0	0	0.00492 (8)
I2	0.25	0.5	0	0.00789 (9)
Ge1	0.11736 (4)	0	0.30899 (4)	0.00934 (11)	0.823 (7)
Ge2	0.18365 (2)	0.18365 (2)	0.18365 (2)	0.00749 (8)	0.699 (8)
Sb3	0.25	0	0.5	0.00867 (17)	0.118 (11)
Sb1	0.117356	0	0.308994	0.00934 (11)	0.177 (7)
Sb2	0.18365	0.18365	0.18365	0.00749 (8)	0.301 (8)
Ge3	0.25	0	0.5	0.00867 (17)	0.882 (11)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
I1	0.00492 (14)	0.00492 (14)	0.00492 (14)	0	0	0
I2	0.00455 (18)	0.00956 (15)	0.00956 (15)	0	0	0
Ge1	0.00836 (18)	0.00909 (18)	0.01058 (19)	0	−0.00110 (11)	0
Ge2	0.00749 (14)	0.00749 (14)	0.00749 (14)	0.00030 (7)	0.00030 (7)	0.00030 (7)
Sb3	0.0117 (4)	0.0071 (3)	0.0071 (3)	0	0	0
Sb1	0.00836 (18)	0.00909 (18)	0.01058 (19)	0	−0.00110 (11)	0
Sb2	0.00749 (14)	0.00749 (14)	0.00749 (14)	0.00030 (7)	0.00030 (7)	0.00030 (7)
Ge3	0.0117 (4)	0.0071 (3)	0.0071 (3)	0	0	0

Bond lengths (Å) top

I1—Ge1	3.5997 (4)	I2—Ge1^xix	3.6570 (3)
I1—Ge1ⁱ	3.5997 (4)	I2—Ge1^viii	3.6570 (3)
I1—Ge1ⁱⁱ	3.5997 (4)	I2—Ge1^xx	3.6570 (3)
I1—Ge1ⁱⁱⁱ	3.5997 (4)	I2—Ge1^xxi	3.6570 (3)
I1—Ge1^iv	3.5997 (4)	I2—Ge1^xi	3.6570 (3)
I1—Ge1^v	3.5997 (4)	I2—Sb3^xvi	3.8504
I1—Ge1^vi	3.5997 (4)	I2—Sb3^xvii	3.8504
I1—Ge1^vii	3.5997 (4)	I2—Sb3^xxii	3.8504
I1—Ge1^viii	3.5997 (4)	I2—Sb3^xxiii	3.8504
I1—Ge1^ix	3.5997 (4)	I2—Sb1^xvi	3.657
I1—Ge1^x	3.5997 (4)	I2—Sb1^xvii	3.657
I1—Ge1^xi	3.5997 (4)	I2—Sb1^xviii	3.657
I1—Ge2	3.4642 (3)	I2—Sb1^xix	3.657
I1—Ge2ⁱ	3.4642 (3)	I2—Sb1^viii	3.657
I1—Ge2ⁱⁱ	3.4642 (3)	I2—Sb1^xx	3.657
I1—Ge2ⁱⁱⁱ	3.4642 (3)	I2—Sb1^xxi	3.657
I1—Ge2^xii	3.4642 (3)	I2—Sb1^xi	3.657
I1—Ge2^xiii	3.4642 (3)	I2—Ge3^xvi	3.8504
I1—Ge2^xiv	3.4642 (3)	I2—Ge3^xvii	3.8504
I1—Ge2^xv	3.4642 (3)	I2—Ge3^xxii	3.8504
I1—Sb1	3.5997	I2—Ge3^xxiii	3.8504
I1—Sb1ⁱ	3.5997	Ge1—Ge1ⁱⁱⁱ	2.5562 (6)
I1—Sb1ⁱⁱ	3.5997	Ge1—Ge2	2.5269 (4)
I1—Sb1ⁱⁱⁱ	3.5997	Ge1—Ge2^xv	2.5269 (4)
I1—Sb1^iv	3.5997	Ge1—Sb3	2.5326 (4)
I1—Sb1^v	3.5997	Ge1—Sb1ⁱⁱⁱ	2.5562 (4)
I1—Sb1^vi	3.5997	Ge1—Sb2	2.5269 (3)
I1—Sb1^vii	3.5997	Ge1—Sb2^xv	2.5269 (3)
I1—Sb1^viii	3.5997	Ge1—Ge3	2.5326 (4)
I1—Sb1^ix	3.5997	Ge2—Ge2^xxiv	2.5032 (4)
I1—Sb1^x	3.5997	Ge2—Sb1	2.5269 (3)
I1—Sb1^xi	3.5997	Ge2—Sb1^iv	2.5269 (3)
I1—Sb2	3.4642	Ge2—Sb1^viii	2.5269 (3)
I1—Sb2ⁱ	3.4642	Ge2—Sb2^xxiv	2.5032 (3)
I1—Sb2ⁱⁱ	3.4642	Sb3—Sb1	2.5326
I1—Sb2ⁱⁱⁱ	3.4642	Sb3—Sb1^xxv	2.5326
I1—Sb2^xii	3.4642	Sb3—Sb1^xxvi	2.5326
I1—Sb2^xiii	3.4642	Sb3—Sb1^xxvii	2.5326
I1—Sb2^xiv	3.4642	Sb1—Sb1ⁱⁱⁱ	2.5562
I1—Sb2^xv	3.4642	Sb1—Sb2	2.5269
I2—Ge1^xvi	3.6570 (3)	Sb1—Sb2^xv	2.5269
I2—Ge1^xvii	3.6570 (3)	Sb1—Ge3	2.5326
I2—Ge1^xviii	3.6570 (3)	Sb2—Sb2^xxiv	2.5032

Symmetry codes: (i) −x, −y, −z; (ii) x, −y, −z; (iii) −x, y, z; (iv) z, x, y; (v) −z, −x, −y; (vi) z, −x, −y; (vii) −z, x, y; (viii) y, z, x; (ix) −y, −z, −x; (x) −y, −z, x; (xi) y, z, −x; (xii) −x, −y, z; (xiii) x, y, −z; (xiv) −x, y, −z; (xv) x, −y, z; (xvi) −y+1/2, x+1/2, z−1/2; (xvii) y+1/2, −x+1/2, −z+1/2; (xviii) y+1/2, x+1/2, −z+1/2; (xix) −y+1/2, −x+1/2, z−1/2; (xx) −y, −z+1, −x; (xxi) −y, −z+1, x; (xxii) z−1/2, −y+1/2, x−1/2; (xxiii) −z+1/2, y+1/2, −x+1/2; (xxiv) −y+1/2, −x+1/2, −z+1/2; (xxv) x, −y, −z+1; (xxvi) −x+1/2, z−1/2, y+1/2; (xxvii) −x+1/2, −z+1/2, y+1/2.

Experimental details

Crystal data
Chemical formula	I₈Sb₁₀Ge₃₆
M_r	4834.8
Crystal system, space group	Cubic, Pm3n
Temperature (K)	150
a (Å)	10.8907 (2)
V (Å³)	1291.72 (3)
Z	1
Radiation type	Mo Kα
µ (mm⁻¹)	30.49
Crystal size (mm)	0.10 × 0.08 × 0.07

Data collection
Diffractometer	Bruker APEXII
Absorption correction	Multi-scan (SADABS; Sheldrick, 2002)
T_min, T_max	0.082, 0.116
No. of measured, independent and observed [I > 3σ(I)] reflections	27124, 1003, 900
R_int	0.041
(sin θ/λ)_max (Å⁻¹)	0.999

Refinement
R[F > 3σ(F)], wR(F), S	0.037, 0.091, 2.00
No. of reflections	1003
No. of parameters	18
No. of restraints	3
Δρ_max, Δρ_min (e Å⁻³)	1.48, −2.97

Computer programs: SAINT (Bruker, 2002), SHELXS97 Sheldrick, (2008), JANA2000 (Petříček et al., 2000), DIAMOND (Brandenburg & Putz, 2009).

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