Structures of [Pd(NH3)2X2] and its chemical ­transformation in the solid state

Kirik, S.D.; Solovyov, L.A.; Blokhin, A.I.; Yakimov, I.S.

doi:10.1107/S0108768100000252

Structures of [Pd(NH₃)₂X₂] and its chemical transformation in the solid state

S. D. Kirik, L. A. Solovyov, A. I. Blokhin and I. S. Yakimov

Crystal structures of [Pd(NH₃)₂X₂] complexes, where X = Br or I, diamminediiodo-/-dibromopalladium(II), have been studied by X-ray powder diffraction. The series consists of five complexes: cis-[Pd(NH₃)₂Br₂] (I) [a = 13.3202 (7), b = 12.7223 (6), c = 7.05854 (3) Å, Z = 8, space group Pbca], trans-[Pd(NH₃)₂Br₂] (II) [a = 6.7854 (3), b = 7.1057 (3), c = 6.6241 (2) Å, α = 103.221 (3), β = 102.514 (2), γ = 100.386 (3)°, Z = 2, space group $P\overline 1$ ], β-trans-[Pd(NH₃)₂Br₂] (III) [a = 8.4315 (3), b = 8.4206 (3), c = 8.0916 (2) Å, Z = 4, space group Pbca], cis-[Pd(NH₃)₂I₂] (IV) [a = 13.9060 (8), b = 13.5035 (8), c = 7.5050 (4) Å, Z = 8, space group Pbca], and β-trans-[Pd(NH₃)₂I₂] (V) [a = 8.8347 (5), b = 8.8410 (5), c = 8.6081 (2) Å, Z = 4, space group Pbca]. Patterson synthesis and Rietveld refinement have been used for structural determination. Molecular structures with column- or parquet-type packing of flat complexes are characteristic of these substances. Corresponding cis- and β-trans compounds are isostructural. The thermal transformations cis→trans→β-trans (cis→β-trans in the case of iodine) are considered. Cl derivatives are also discussed. The transformations proceed irreversibly and are accompanied by decreasing specific volume. Owing to these features, they can be classified as chemical reactions. High-temperature X-ray powder diffraction was used to study the transformations in air. The set of data is consistent with a solid state transformation from cis to trans. According to this model, the columns of molecules remain intact during the process, and the transformation proceeds via the breaking of Pd

X and Pd

N intermolecular bonds. The powder diffraction data have been deposited in ICDD-JCPDS (45-0596, 46-0876, 46-0879, 47-1690, 48-1185).

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768100000252/av0024sup1.cif Contains datablocks pdhal, 1, 2, 3, 4, 5
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768100000252/av0024sup2.rtv Supplementary material

Computing details top

For all compounds, data collection: DRON-4 data collection software; cell refinement: Modified Rietveld program DBWM; data reduction: XDIG home program; program(s) used to solve structure: Patterson & Fourier synth. (home progr.); program(s) used to refine structure: Modified Rietveld program DBWM.

Figures top

(1) cis-diammine dibromide palladium(II) top

Crystal data top

cis⁻[Pd(NH₃)₂Br₂]	Z = 8
M_r = 300.29	Cell parameters are obtained from the Rietveld refinement
Orthorhombic, Pbca	Cu Kα radiation, λ = 1.54056 Å
Hall symbol: -P 2ac 2ab	T = 293 K
a = 13.3202 (7) Å	Particle morphology: thin powder
b = 12.7223 (6) Å	yellow
c = 7.05854 (3) Å	circular flat plate, 20.0 × 20.0 mm
V = 1196.17 (8) Å³	Specimen preparation: Prepared at 293 K and 101 kPa, cooled at 0 K min⁻¹

Data collection top

DRON-4 powder diffractometer	Data collection mode: reflection
Radiation source: conventional sealed tube	Scan method: step
Graphite monochromator	2θ_min = 12.0°, 2θ_max = 70.0°, 2θ_step = 0.02°
Specimen mounting: packed powder pellet

Refinement top

Refinement on I_net	Profile function: Pearson VII
Least-squares matrix: full	43 parameters
R_p = 0.060	0 restraints
R_wp = 0.077	8 constraints
R_exp = 0.048	H-atom parameters constrained
R_Bragg = 0.034	Weighting scheme based on measured s.u.'s
χ² = 2.560
? data points	Preferred orientation correction: March-Dollase correction
Excluded region(s): none

Crystal data top

cis⁻[Pd(NH₃)₂Br₂]	V = 1196.17 (8) Å³
M_r = 300.29	Z = 8
Orthorhombic, Pbca	Cu Kα radiation, λ = 1.54056 Å
a = 13.3202 (7) Å	T = 293 K
b = 12.7223 (6) Å	circular flat plate, 20.0 × 20.0 mm
c = 7.05854 (3) Å

Data collection top

DRON-4 powder diffractometer	Scan method: step
Specimen mounting: packed powder pellet	2θ_min = 12.0°, 2θ_max = 70.0°, 2θ_step = 0.02°
Data collection mode: reflection

Refinement top

R_p = 0.060	? data points
R_wp = 0.077	43 parameters
R_exp = 0.048	0 restraints
R_Bragg = 0.034	H-atom parameters constrained
χ² = 2.560

Special details top

Refinement. R_prof-backgr = 0.101

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

	x	y	z	B_iso*/B_eq
Pd	0.1994 (2)	0.2495 (3)	−0.0433 (3)	1.5 (2)
Br(1)	0.0775 (3)	0.3817 (5)	−0.0927 (5)	3.2 (2)
Br(2)	0.3306 (3)	0.3771 (4)	0.0101 (5)	2.2 (2)
N(1)	0.087 (2)	0.134 (2)	−0.092 (3)	4 (1)
N(2)	0.314 (2)	0.153 (2)	−0.002 (2)	1 (1)

Geometric parameters (Å, º) top

Pd—Br(1)	2.363 (6)	Pd—N(2)	1.98 (2)
Pd—Br(2)	2.414 (5)	Pd—Pdⁱ	3.529 (3)
Pd—N(1)	2.12 (3)

Br(1)—Pd—Br(2)	92.4 (3)	Br(1)—Pd—N(1)	89 (1)
N(1)—Pd—N(2)	98 (2)	Br(2)—Pd—N(2)	80.5 (9)

Symmetry code: (i) x, −y+1/2, z−1/2.

(2) trans-diammine dibromide palladium(II) top

Crystal data top

trans⁻[Pd(NH₃)₂Br₂]	V = 294.52 (2) Å³
M_r = 300.29	Z = 2
Triclinic, P1	Cell parameters are obtained from the Rietveld refinement
a = 6.7854 (3) Å	Cu Kα radiation, λ = 1.54056 Å
b = 7.1057 (3) Å	T = 293 K
c = 6.6241 (2) Å	Particle morphology: thin powder
α = 103.221 (3)°	yellow
β = 102.514 (2)°	circular flat plate, 20.0 × 20.0 mm
γ = 100.386 (3)°	Specimen preparation: Prepared at 293 K and 101 kPa, cooled at 0 K min⁻¹

Data collection top

DRON-4 powder diffractometer	Data collection mode: reflection
Radiation source: conventional sealed tube	Scan method: step
Graphite monochromator	2θ_min = 12.0°, 2θ_max = 61.0°, 2θ_step = 0.02°
Specimen mounting: packed powder pellet

Refinement top

Refinement on I_net	Profile function: Pearson VII
Least-squares matrix: full	40 parameters
R_p = 0.065	0 restraints
R_wp = 0.087	16 constraints
R_exp = 0.045	H-atom parameters constrained
R_Bragg = 0.029	Weighting scheme based on measured s.u.'s
χ² = 3.842
? data points	Preferred orientation correction: March-Dollase correction
Excluded region(s): none

Crystal data top

trans⁻[Pd(NH₃)₂Br₂]	β = 102.514 (2)°
M_r = 300.29	γ = 100.386 (3)°
Triclinic, P1	V = 294.52 (2) Å³
a = 6.7854 (3) Å	Z = 2
b = 7.1057 (3) Å	Cu Kα radiation, λ = 1.54056 Å
c = 6.6241 (2) Å	T = 293 K
α = 103.221 (3)°	circular flat plate, 20.0 × 20.0 mm

Data collection top

DRON-4 powder diffractometer	Scan method: step
Specimen mounting: packed powder pellet	2θ_min = 12.0°, 2θ_max = 61.0°, 2θ_step = 0.02°
Data collection mode: reflection

Refinement top

R_p = 0.065	? data points
R_wp = 0.087	40 parameters
R_exp = 0.045	0 restraints
R_Bragg = 0.029	H-atom parameters constrained
χ² = 3.842

Special details top

Refinement. R_prof-backgr = 0.085

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
Pd(1)	0.0	0.0	0.0	0.9 (1)	0.896 (3)
Pd(2)	0.0	0.5	0.0	0.9 (1)	0.896 (3)
Pd(3)	0.08	0.08	0.0	0.9 (1)	0.026 (3)
Pd(4)	0.08	0.58	0.0	0.9 (1)	0.026 (3)
Pd(5)	0.54	0.04	0.0	0.9 (1)	0.026 (3)
Pd(6)	0.54	0.54	0.0	0.9 (1)	0.026 (3)
Br(1)	−0.2009 (8)	0.069 (1)	0.2608 (8)	1.8 (1)	0.896 (3)
Br(2)	0.3284 (8)	0.571 (1)	0.2721 (6)	1.8 (1)	0.896 (3)
Br(3)	−0.1409 (8)	0.129 (1)	0.2608 (8)	1.8 (1)	0.052 (3)
Br(4)	0.3884 (8)	0.631 (1)	0.2721 (6)	1.8 (1)	0.052 (3)
Br(5)	−0.2609 (8)	0.009 (1)	0.2608 (8)	1.8 (1)	0.052 (3)
Br(6)	0.2684 (8)	0.511 (1)	0.2721 (6)	1.8 (1)	0.052 (3)
N(1)	0.278 (4)	0.072 (5)	0.227 (3)	4.3 (5)
N(2)	−0.156 (4)	0.550 (4)	0.241 (4)	4.3 (5)

Geometric parameters (Å, º) top

Pd(1)—Br(1)	2.441 (5)	Pd(2)—N(2)	2.10 (5)
Pd(2)—Br(2)	2.430 (5)	Pd(1)—Pd(2)	3.5529 (2)
Pd(1)—N(1)	2.04 (2)

Br(1)—Pd(1)—N(1)	94 (1)	Br(2)—Pd(2)—N(2)	90 (1)

(3) beta-trans-diammine dibromide palladium(II) top

Crystal data top

beta⁻trans⁻[Pd(NH₃)₂Br₂]	Z = 4
M_r = 300.29	Cell parameters are obtained from the Rietveld refinement
Orthorhombic, Pbca	Cu Kα radiation, λ = 1.54056 Å
Hall symbol: -P 2ac 2ab	T = 293 K
a = 8.4315 (3) Å	Particle morphology: thin powder
b = 8.4206 (3) Å	orange
c = 8.0916 (2) Å	circular flat plate, 20.0 × 20.0 mm
V = 574.49 (4) Å³	Specimen preparation: Prepared at 293 K and 101 kPa, cooled at 0 K min⁻¹

Data collection top

DRON-4 powder diffractometer	Data collection mode: reflection
Radiation source: conventional sealed tube	Scan method: step
Graphite monochromator	2θ_min = 17.0°, 2θ_max = 75.0°, 2θ_step = 0.02°
Specimen mounting: packed powder pellet

Refinement top

Refinement on I_net	Profile function: Pearson VII
Least-squares matrix: full	31 parameters
R_p = 0.069	0 restraints
R_wp = 0.091	9 constraints
R_exp = 0.048	H-atom parameters constrained
R_Bragg = 0.037	Weighting scheme based on measured s.u.'s
χ² = 3.572
? data points	Preferred orientation correction: March-Dollase correction
Excluded region(s): none

Crystal data top

beta⁻trans⁻[Pd(NH₃)₂Br₂]	V = 574.49 (4) Å³
M_r = 300.29	Z = 4
Orthorhombic, Pbca	Cu Kα radiation, λ = 1.54056 Å
a = 8.4315 (3) Å	T = 293 K
b = 8.4206 (3) Å	circular flat plate, 20.0 × 20.0 mm
c = 8.0916 (2) Å

Data collection top

DRON-4 powder diffractometer	Scan method: step
Specimen mounting: packed powder pellet	2θ_min = 17.0°, 2θ_max = 75.0°, 2θ_step = 0.02°
Data collection mode: reflection

Refinement top

R_p = 0.069	? data points
R_wp = 0.091	31 parameters
R_exp = 0.048	0 restraints
R_Bragg = 0.037	H-atom parameters constrained
χ² = 3.572

Special details top

Refinement. R_prof-backgr = 0.092

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
Pd	0.0	0.0	0.0	0.80 (8)
Br(1)	0.2065 (2)	0.2031 (2)	0.0060 (7)	1.63 (9)	0.946 (3)
Br(2)	−0.2031 (2)	0.2065 (2)	−0.0060 (7)	1.63 (9)	0.054 (3)
N	0.014 (4)	0.030 (2)	0.2515 (8)	0.5 (3)

Geometric parameters (Å, º) top

Pd—Br(1)	2.440 (2)	Pdⁱ—Br(1)	3.519 (2)
Pd—N	2.053 (7)

Br(1)—Pd—N	82 (1)

Symmetry code: (i) −x+1/2, y+1/2, z.

(4) cis-diammine diiodide palladium(II) top

Crystal data top

cis⁻[Pd(NH₃)₂I₂]	Z = 8
M_r = 394.29	Cell parameters are obtained from the Rietveld refinement
Orthorhombic, Pbca	Cu Kα radiation, λ = 1.54056 Å
Hall symbol: -P 2ac 2ab	T = 293 K
a = 13.9060 (8) Å	Particle morphology: thin powder
b = 13.5035 (8) Å	brown
c = 7.5050 (4) Å	circular flat plate, 20.0 × 20.0 mm
V = 1409.29 (9) Å³	Specimen preparation: Prepared at 293 K and 101 kPa, cooled at 0 K min⁻¹

Data collection top

DRON-4 powder diffractometer	Data collection mode: reflection
Radiation source: conventional sealed tube	Scan method: step
Graphite monochromator	2θ_min = 12.0°, 2θ_max = 61.0°, 2θ_step = 0.02°
Specimen mounting: packed powder pellet

Refinement top

Refinement on I_net	Profile function: Pearson VII
Least-squares matrix: full	38 parameters
R_p = 0.075	0 restraints
R_wp = 0.096	8 constraints
R_exp = 0.053	H-atom parameters constrained
R_Bragg = 0.072	Weighting scheme based on measured s.u.'s
χ² = 3.276
? data points	Preferred orientation correction: March-Dollase correction
Excluded region(s): none

Crystal data top

cis⁻[Pd(NH₃)₂I₂]	V = 1409.29 (9) Å³
M_r = 394.29	Z = 8
Orthorhombic, Pbca	Cu Kα radiation, λ = 1.54056 Å
a = 13.9060 (8) Å	T = 293 K
b = 13.5035 (8) Å	circular flat plate, 20.0 × 20.0 mm
c = 7.5050 (4) Å

Data collection top

DRON-4 powder diffractometer	Scan method: step
Specimen mounting: packed powder pellet	2θ_min = 12.0°, 2θ_max = 61.0°, 2θ_step = 0.02°
Data collection mode: reflection

Refinement top

R_p = 0.075	? data points
R_wp = 0.096	38 parameters
R_exp = 0.053	0 restraints
R_Bragg = 0.072	H-atom parameters constrained
χ² = 3.276

Special details top

Refinement. R_prof-backgr = 0.133

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

	x	y	z	B_iso*/B_eq
Pd	0.2048 (3)	0.2463 (4)	−0.0353 (8)	1.5
I(1)	0.0771 (3)	0.3795 (5)	−0.0995 (6)	1.5
I(2)	0.3311 (2)	0.3789 (4)	0.0450 (7)	1.5
N(1)	0.118 (2)	0.124 (4)	−0.121 (5)	1.5
N(2)	0.310 (2)	0.134 (3)	0.028 (5)	1.5

Geometric parameters (Å, º) top

Pd—I(1)	2.573 (7)	Pd—N(2)	2.16 (4)
Pd—I(2)	2.580 (7)	Pd—Pdⁱ	3.754 (9)
Pd—N(1)	2.14 (5)

I(1)—Pd—I(2)	91.6 (3)	I(1)—Pd—N(1)	95 (2)
N(1)—Pd—N(2)	85 (2)	I(2)—Pd—N(2)	89 (2)

Symmetry code: (i) x, −y+1/2, z−1/2.

(5) beta-trans-diammine diiodide palladium(II) top

Crystal data top

beta⁻trans⁻[Pd(NH₃)₂I₂]	Z = 4
M_r = 394.29	Cell parameters are obtained from the Rietveld refinement
Orthorhombic, Pbca	Cu Kα radiation, λ = 1.54056 Å
Hall symbol: -P 2ac 2ab	T = 293 K
a = 8.8347 (5) Å	Particle morphology: thin powder
b = 8.8410 (5) Å	brown
c = 8.6081 (2) Å	circular flat plate, 20.0 × 20.0 mm
V = 672.36 (5) Å³	Specimen preparation: Prepared at 293 K and 101 kPa, cooled at 0 K min⁻¹

Data collection top

DRON-4 powder diffractometer	Data collection mode: reflection
Radiation source: conventional sealed tube	Scan method: step
Graphite monochromator	2θ_min = 17.0°, 2θ_max = 75.0°, 2θ_step = 0.02°
Specimen mounting: packed powder pellet

Refinement top

Refinement on I_net	Profile function: Pearson VII
Least-squares matrix: full	29 parameters
R_p = 0.079	0 restraints
R_wp = 0.106	9 constraints
R_exp = 0.058	H-atom parameters constrained
R_Bragg = 0.041	Weighting scheme based on measured s.u.'s
χ² = 3.312
? data points	Preferred orientation correction: March-Dollase correction
Excluded region(s): none

Crystal data top

beta⁻trans⁻[Pd(NH₃)₂I₂]	V = 672.36 (5) Å³
M_r = 394.29	Z = 4
Orthorhombic, Pbca	Cu Kα radiation, λ = 1.54056 Å
a = 8.8347 (5) Å	T = 293 K
b = 8.8410 (5) Å	circular flat plate, 20.0 × 20.0 mm
c = 8.6081 (2) Å

Data collection top

DRON-4 powder diffractometer	Scan method: step
Specimen mounting: packed powder pellet	2θ_min = 17.0°, 2θ_max = 75.0°, 2θ_step = 0.02°
Data collection mode: reflection

Refinement top

R_p = 0.079	? data points
R_wp = 0.106	29 parameters
R_exp = 0.058	0 restraints
R_Bragg = 0.041	H-atom parameters constrained
χ² = 3.312

Special details top

Refinement. R_prof-backgr = 0.112

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
Pd	0.0	0.0	0.0	1.28 (8)
I(1)	0.2121 (2)	0.2076 (2)	−0.0095 (4)	1.71 (8)	0.963 (3)
I(2)	−0.2076 (2)	0.2121 (2)	0.0095 (4)	1.71 (8)	0.037 (3)
N	0.052 (3)	0.017 (5)	0.234 (1)	−3.4 (6)

Geometric parameters (Å, º) top

Pd—I(1)	2.624 (2)	Pdⁱ—I(1)	3.628 (2)
Pd—N	2.07 (1)

I(1)—Pd—N	80 (1)

Symmetry code: (i) −x+1/2, y+1/2, z.

Experimental details

	(1)	(2)	(3)	(4)
Crystal data
Chemical formula	cis⁻[Pd(NH₃)₂Br₂]	trans⁻[Pd(NH₃)₂Br₂]	beta⁻trans⁻[Pd(NH₃)₂Br₂]	cis⁻[Pd(NH₃)₂I₂]
M_r	300.29	300.29	300.29	394.29
Crystal system, space group	Orthorhombic, Pbca	Triclinic, P1	Orthorhombic, Pbca	Orthorhombic, Pbca
Temperature (K)	293	293	293	293
a, b, c (Å)	13.3202 (7), 12.7223 (6), 7.05854 (3)	6.7854 (3), 7.1057 (3), 6.6241 (2)	8.4315 (3), 8.4206 (3), 8.0916 (2)	13.9060 (8), 13.5035 (8), 7.5050 (4)
α, β, γ (°)	90, 90, 90	103.221 (3), 102.514 (2), 100.386 (3)	90, 90, 90	90, 90, 90
V (Å³)	1196.17 (8)	294.52 (2)	574.49 (4)	1409.29 (9)
Z	8	2	4	8
Radiation type	Cu Kα, λ = 1.54056 Å	Cu Kα, λ = 1.54056 Å	Cu Kα, λ = 1.54056 Å	Cu Kα, λ = 1.54056 Å
Specimen shape, size (mm)	Circular flat plate, 20.0 × 20.0	Circular flat plate, 20.0 × 20.0	Circular flat plate, 20.0 × 20.0	Circular flat plate, 20.0 × 20.0

Data collection
Diffractometer	DRON-4 powder diffractometer	DRON-4 powder diffractometer	DRON-4 powder diffractometer	DRON-4 powder diffractometer
Specimen mounting	Packed powder pellet	Packed powder pellet	Packed powder pellet	Packed powder pellet
Data collection mode	Reflection	Reflection	Reflection	Reflection
Scan method	Step	Step	Step	Step
2θ values (°)	2θ_min = 12.0 2θ_max = 70.0 2θ_step = 0.02	2θ_min = 12.0 2θ_max = 61.0 2θ_step = 0.02	2θ_min = 17.0 2θ_max = 75.0 2θ_step = 0.02	2θ_min = 12.0 2θ_max = 61.0 2θ_step = 0.02

Refinement
R factors and goodness of fit	R_p = 0.060, R_wp = 0.077, R_exp = 0.048, R_Bragg = 0.034, χ² = 2.560	R_p = 0.065, R_wp = 0.087, R_exp = 0.045, R_Bragg = 0.029, χ² = 3.842	R_p = 0.069, R_wp = 0.091, R_exp = 0.048, R_Bragg = 0.037, χ² = 3.572	R_p = 0.075, R_wp = 0.096, R_exp = 0.053, R_Bragg = 0.072, χ² = 3.276
No. of data points	?	?	?	?
No. of parameters	43	40	31	38
H-atom treatment	H-atom parameters constrained	H-atom parameters constrained	H-atom parameters constrained	H-atom parameters constrained

	(5)
Crystal data
Chemical formula	beta⁻trans⁻[Pd(NH₃)₂I₂]
M_r	394.29
Crystal system, space group	Orthorhombic, Pbca
Temperature (K)	293
a, b, c (Å)	8.8347 (5), 8.8410 (5), 8.6081 (2)
α, β, γ (°)	90, 90, 90
V (Å³)	672.36 (5)
Z	4
Radiation type	Cu Kα, λ = 1.54056 Å
Specimen shape, size (mm)	Circular flat plate, 20.0 × 20.0

Data collection
Diffractometer	DRON-4 powder diffractometer
Specimen mounting	Packed powder pellet
Data collection mode	Reflection
Scan method	Step
2θ values (°)	2θ_min = 17.0 2θ_max = 75.0 2θ_step = 0.02

Refinement
R factors and goodness of fit	R_p = 0.079, R_wp = 0.106, R_exp = 0.058, R_Bragg = 0.041, χ² = 3.312
No. of data points	?
No. of parameters	29
H-atom treatment	H-atom parameters constrained

Computer programs: DRON-4 data collection software, Modified Rietveld program DBWM, XDIG home program, Patterson & Fourier synth. (home progr.).

Selected geometric parameters (Å, º) for (1) top

Pd—Br(1)	2.363 (6)	Pd—N(2)	1.98 (2)
Pd—Br(2)	2.414 (5)	Pd—Pdⁱ	3.529 (3)
Pd—N(1)	2.12 (3)

Br(1)—Pd—Br(2)	92.4 (3)	Br(1)—Pd—N(1)	89 (1)
N(1)—Pd—N(2)	98 (2)	Br(2)—Pd—N(2)	80.5 (9)

Symmetry code: (i) x, −y+1/2, z−1/2.

Selected geometric parameters (Å, º) for (2) top

Pd(1)—Br(1)	2.441 (5)	Pd(2)—N(2)	2.10 (5)
Pd(2)—Br(2)	2.430 (5)	Pd(1)—Pd(2)	3.5529 (2)
Pd(1)—N(1)	2.04 (2)

Br(1)—Pd(1)—N(1)	94 (1)	Br(2)—Pd(2)—N(2)	90 (1)

Selected geometric parameters (Å, º) for (3) top

Pd—Br(1)	2.440 (2)	Pdⁱ—Br(1)	3.519 (2)
Pd—N	2.053 (7)

Br(1)—Pd—N	82 (1)

Symmetry code: (i) −x+1/2, y+1/2, z.

Selected geometric parameters (Å, º) for (4) top

Pd—I(1)	2.573 (7)	Pd—N(2)	2.16 (4)
Pd—I(2)	2.580 (7)	Pd—Pdⁱ	3.754 (9)
Pd—N(1)	2.14 (5)

I(1)—Pd—I(2)	91.6 (3)	I(1)—Pd—N(1)	95 (2)
N(1)—Pd—N(2)	85 (2)	I(2)—Pd—N(2)	89 (2)

Symmetry code: (i) x, −y+1/2, z−1/2.

Selected geometric parameters (Å, º) for (5) top

Pd—I(1)	2.624 (2)	Pdⁱ—I(1)	3.628 (2)
Pd—N	2.07 (1)

I(1)—Pd—N	80 (1)

Symmetry code: (i) −x+1/2, y+1/2, z.

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Structures of [Pd(NH3)2X2] and its chemical ­transformation in the solid state

Supporting information

Structures of [Pd(NH₃)₂X₂] and its chemical transformation in the solid state