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Crystals of the title compound, [Ga(NH3)5Cl]Cl2, were prepared from 1-butyl-3-methyl­imidazolium chloride and GaCl3. The crystal structure is isotypic with [Al(NH3)5Cl]Cl2 and other members of the series [M(NH3)5Cl]Cl2, with M = Cr, Co, Rh, Ir, Ru or Os. It consists of discrete cationic [Ga(NH3)5Cl]2+ octa­hedra and Cl- anions arranged in motifs related to the K2PtCl6 structure type. In the cation, the Ga atom, one Cl atom and three N atoms are located on a mirror plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807003388/wm2091sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807003388/wm2091Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](a-N) = 0.003 Å
  • R factor = 0.022
  • wR factor = 0.053
  • Data-to-parameter ratio = 14.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT352_ALERT_3_C Short N-H Bond (0.87A) N2 - H4 ... 0.74 Ang. PLAT352_ALERT_3_C Short N-H Bond (0.87A) N2 - H4_a ... 0.74 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N2 - H3 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N3 - H5 ... ? PLAT480_ALERT_4_C Long H...A H-Bond Reported H1 .. CL2 .. 3.10 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H3 .. CL2 .. 3.20 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H5 .. CL2 .. 3.04 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H9 .. CL2 .. 2.86 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: PROCESS-AUTO (Rigaku/MSC, 2005); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2005); program(s) used to solve structure: coordinates taken from an isotypic structure (Jacobs & Schröder, 2002); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS (Dowty, 2005); software used to prepare material for publication: SHELXL97.

pentaamminechlorogallium(III) dichloride top
Crystal data top
ClGaH15N52+·2ClF(000) = 528
Mr = 261.24Dx = 1.817 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 7848 reflections
a = 13.448 (6) Åθ = 3.0–27.5°
b = 10.518 (5) ŵ = 3.66 mm1
c = 6.750 (4) ÅT = 295 K
V = 954.8 (8) Å3Block, colourless
Z = 40.18 × 0.17 × 0.10 mm
Data collection top
Rigaku R-AXIS RAPID CCD area-detector
diffractometer
1157 independent reflections
Radiation source: fine-focus sealed tube1041 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.047
Detector resolution: 10.00 pixels mm-1θmax = 27.5°, θmin = 3.0°
ω scansh = 1717
Absorption correction: numerical
(NUMABS; Higashi, 1999)
k = 1313
Tmin = 0.476, Tmax = 0.577l = 88
8938 measured reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullAll H-atom parameters refined
R[F2 > 2σ(F2)] = 0.022 w = 1/[σ2(Fo2) + (0.0282P)2 + 0.3606P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.053(Δ/σ)max < 0.001
S = 1.07Δρmax = 0.31 e Å3
1157 reflectionsΔρmin = 0.28 e Å3
82 parameters
Special details top

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cl10.02810 (5)0.25000.05178 (10)0.02976 (15)
Cl20.35244 (3)0.00215 (5)0.16337 (7)0.03187 (13)
Ga10.104663 (19)0.25000.18229 (4)0.02031 (10)
N10.2066 (2)0.25000.0481 (4)0.0354 (6)
N20.0042 (2)0.25000.4150 (4)0.0326 (5)
N30.2209 (2)0.25000.3846 (4)0.0314 (5)
N40.10274 (15)0.05470 (17)0.1783 (3)0.0319 (4)
H10.262 (5)0.25000.006 (11)0.12 (2)*
H20.198 (3)0.194 (3)0.121 (5)0.098 (14)*
H30.033 (4)0.25000.528 (9)0.11 (2)*
H40.027 (2)0.192 (3)0.407 (4)0.067 (10)*
H50.277 (4)0.25000.342 (7)0.089 (19)*
H60.215 (3)0.189 (3)0.466 (6)0.107 (14)*
H70.047 (3)0.024 (3)0.207 (5)0.071 (10)*
H80.113 (2)0.027 (3)0.074 (6)0.069 (11)*
H90.145 (3)0.022 (4)0.249 (7)0.113 (15)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cl10.0294 (3)0.0296 (3)0.0303 (3)0.0000.0078 (3)0.000
Cl20.0335 (2)0.0295 (2)0.0326 (3)0.00100 (19)0.00102 (18)0.00154 (18)
Ga10.02220 (15)0.01730 (14)0.02142 (15)0.0000.00078 (9)0.000
N10.0349 (14)0.0393 (14)0.0319 (14)0.0000.0061 (11)0.000
N20.0347 (13)0.0330 (13)0.0299 (15)0.0000.0050 (11)0.000
N30.0289 (12)0.0299 (12)0.0354 (13)0.0000.0109 (10)0.000
N40.0363 (9)0.0216 (8)0.0378 (10)0.0013 (7)0.0046 (8)0.0014 (7)
Geometric parameters (Å, º) top
Cl1—Ga12.3840 (11)N2—H30.85 (6)
Ga1—N42.055 (2)N2—H40.74 (3)
Ga1—N22.072 (3)N3—H50.81 (6)
Ga1—N12.073 (3)N3—H60.85 (4)
Ga1—N32.076 (3)N4—H70.83 (4)
N1—H10.79 (6)N4—H80.77 (4)
N1—H20.77 (4)N4—H90.81 (5)
N1—Ga1—N389.73 (13)H4i—N2—H4110 (5)
N1—Ga1—Cl189.89 (10)H5—N3—H6109 (3)
N2—Ga1—N389.57 (13)H6i—N3—H698 (5)
N2—Ga1—N1179.30 (13)H7—N4—H8103 (3)
N2—Ga1—Cl190.80 (10)H7—N4—H9109 (4)
N3—Ga1—Cl1179.63 (9)H8—N4—H9105 (4)
N4—Ga1—N4i177.91 (12)Ga1—N1—H2112 (3)
N4—Ga1—N290.10 (6)Ga1—N1—H1111 (5)
N4i—Ga1—N290.10 (6)Ga1—N2—H3113 (4)
N4—Ga1—N189.91 (6)Ga1—N2—H4109 (2)
N4i—Ga1—N189.91 (6)Ga1—N3—H5118 (4)
N4—Ga1—N391.04 (6)Ga1—N3—H6111 (3)
N4i—Ga1—N391.04 (6)Ga1—N4—H7113 (2)
N4—Ga1—Cl188.96 (6)Ga1—N4—H8112 (3)
N4i—Ga1—Cl188.96 (6)Ga1—N4—H9114 (3)
H1—N1—H2111 (4)H2i—N1—Ga1112 (3)
H2i—N1—H299 (5)H4i—N2—Ga1109 (2)
H3—N2—H4109 (3)H6i—N3—Ga1111 (3)
Symmetry code: (i) x, y+1/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···Cl20.79 (6)3.10 (4)3.561 (3)120 (2)
N1—H2···Cl2ii0.77 (4)2.62 (4)3.385 (2)172 (4)
N2—H3···Cl2iii0.85 (6)3.20 (3)3.683 (3)118 (2)
N2—H4···Cl2iv0.74 (3)2.61 (3)3.353 (2)172 (3)
N3—H5···Cl20.81 (6)3.04 (3)3.486 (2)117 (2)
N3—H6···Cl2iii0.85 (4)2.58 (4)3.398 (2)164 (3)
N4—H7···Cl2iv0.83 (4)2.77 (4)3.575 (3)162 (3)
N4—H8···Cl2ii0.77 (4)2.83 (4)3.578 (3)164 (3)
N4—H9···Cl2iii0.81 (5)2.81 (5)3.383 (3)129 (4)
N4—H9···Cl20.81 (5)2.86 (4)3.405 (3)126 (4)
Symmetry codes: (ii) x+1/2, y, z1/2; (iii) x+1/2, y, z+1/2; (iv) x1/2, y, z+1/2.
 

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