Cu3MgCl2(OH)6 and the bond-valence parameters of the OH—Cl bond

Malcherek, T.; Schlüter, J.

doi:10.1107/S0108768106053870

Cu₃MgCl₂(OH)₆ and the bond-valence parameters of the OH-Cl bond

The title compound is a new mineral consisting of sheets made from edge-sharing Cu(OH)₄Cl₂ and Mg(OH)₆ octahedra. The sheets are only weakly linked by O-H-Cl bridges, giving rise to perfect cleavage along (001) and to strong texture effects in powder diffraction measurements. Owing to low bond-valence sums at the Cl sites of Cu₃MgCl₂(OH)₆ and of several related compounds, bond-valence parameters for the H/Cl pair have been refined to R₀ = 1.336 and b = 0.53 Å based on the crystal structures of selected hydroxychlorides.

Keywords: bond-valence parameters; powder diffraction.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768106053870/so5007sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768106053870/so5007sup2.hkl Contains datablock I

Computing details top

Data collection: Collect (Bruker AXS BV, 1997-2004); cell refinement: HKL SCALEPACK (Otwinowski & Minor 1997); data reduction: HKL DENZO and SCALEPACK (Otwinowski & Minor 1997); program(s) used to solve structure: Jana2000 (Petricek and Dusek, 2000); 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

Cl₂Cu₃H₆MgO₆	D_x = 3.287 Mg m⁻³
M_r = 387.9	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 1752 reflections
Hall symbol: -P 3;-2"	θ = 3.5–44.6°
a = 6.2733 (4) Å	µ = 8.81 mm⁻¹
c = 5.7472 (5) Å	T = 293 K
V = 195.88 (2) Å³	Irregular, greenish-blue
Z = 1	0.17 × 0.15 × 0.08 mm
F(000) = 187

Data collection top

Nonius KappaCCD diffractometer	628 independent reflections
Radiation source: fine-focus sealed X-ray tube	562 reflections with I > 3σ(I)
Graphite monochromator	R_int = 0.039
ϕ scans, and ω scans with κ offsets	θ_max = 44.6°, θ_min = 3.5°
Absorption correction: multi-scan R.H. Blessing, Acta Cryst. (1995), A51, 33-38	h = −11→12
T_min = 0.271, T_max = 0.401	k = −12→8
8900 measured reflections	l = −11→11

Refinement top

Refinement on F²	Weighting scheme based on measured s.u.'s w = 1/(σ²(I) + 0.0036I²)
R[F² > 2σ(F²)] = 0.020	(Δ/σ)_max = 0.0001
wR(F²) = 0.085	Δρ_max = 0.45 e Å⁻³
S = 1.14	Δρ_min = −0.38 e Å⁻³
628 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
20 parameters	Extinction coefficient: 0.00055 (15)
All H-atom parameters refined

Crystal data top

Cl₂Cu₃H₆MgO₆	Z = 1
M_r = 387.9	Mo Kα radiation
Trigonal, P3m1	µ = 8.81 mm⁻¹
a = 6.2733 (4) Å	T = 293 K
c = 5.7472 (5) Å	0.17 × 0.15 × 0.08 mm
V = 195.88 (2) Å³

Data collection top

Nonius KappaCCD diffractometer	628 independent reflections
Absorption correction: multi-scan R.H. Blessing, Acta Cryst. (1995), A51, 33-38	562 reflections with I > 3σ(I)
T_min = 0.271, T_max = 0.401	R_int = 0.039
8900 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.020	20 parameters
wR(F²) = 0.085	All H-atom parameters refined
S = 1.14	Δρ_max = 0.45 e Å⁻³
628 reflections	Δρ_min = −0.38 e Å⁻³

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

	x	y	z	U_iso*/U_eq
Mg1	0	0	0	0.0098 (2)
Cu1	0.5	0	0	0.01182 (9)
Cl1	0.666667	0.333333	0.36355 (8)	0.01681 (11)
O1	0.64810 (15)	0.82405 (8)	0.15579 (19)	0.0116 (2)
H1	0.203 (2)	0.797 (2)	0.283 (5)	0.025 (6)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mg1	0.0069 (2)	0.0069 (2)	0.0156 (4)	0.00346 (12)	0	0
Cu1	0.00846 (11)	0.00999 (11)	0.01751 (15)	0.00499 (6)	0.00094 (2)	0.00187 (5)
Cl1	0.01819 (14)	0.01819 (14)	0.0141 (2)	0.00910 (7)	0	0
O1	0.0114 (3)	0.0100 (2)	0.0138 (4)	0.00572 (13)	0.0009 (2)	0.00044 (11)

Geometric parameters (Å, º) top

Mg1—O1ⁱ	2.1111 (9)	Cu1—O1^xiv	1.9771 (6)
Mg1—O1ⁱⁱ	2.1111 (9)	Cu1—H1^vii	2.32 (2)
Mg1—O1ⁱⁱⁱ	2.1111 (10)	Cu1—H1ⁱⁱ	2.32 (2)
Mg1—O1^iv	2.1111 (10)	Cu1—H1^xv	2.32 (3)
Mg1—O1^v	2.1111 (9)	Cu1—H1^xii	2.32 (3)
Mg1—O1^vi	2.1111 (9)	Cl1—H1^xvi	2.48 (3)
Mg1—H1^vii	2.74 (2)	Cl1—H1^xvii	2.48 (3)
Mg1—H1^viii	2.74 (2)	Cl1—H1^xviii	2.48 (3)
Mg1—H1^ix	2.74 (2)	O1—O1^ix	2.9619 (12)
Mg1—H1^x	2.74 (2)	O1—O1^xix	2.6195 (13)
Mg1—H1^xi	2.74 (2)	O1—O1^v	2.9619 (7)
Mg1—H1^xii	2.74 (2)	O1—O1^xx	2.6195 (14)
Cu1—Cl1	2.7650 (3)	O1—H1	2.808 (18)
Cu1—Cl1^xiii	2.7650 (3)	O1—H1^ix	2.808 (15)
Cu1—O1^vii	1.9771 (9)	O1—H1^xxi	0.79 (3)
Cu1—O1ⁱⁱ	1.9771 (9)	H1—H1^ix	2.45 (3)
Cu1—O1ⁱⁱⁱ	1.9771 (6)	H1—H1^xxi	2.45 (3)

O1ⁱ—Mg1—O1ⁱⁱ	180	O1^xiv—Cu1—O1ⁱⁱ	97.02 (4)
O1ⁱ—Mg1—O1ⁱⁱⁱ	103.31 (3)	O1^xiv—Cu1—O1ⁱⁱⁱ	180
O1ⁱ—Mg1—O1^iv	76.69 (3)	O1^xiv—Cu1—H1^vii	160.9 (6)
O1ⁱ—Mg1—O1^v	103.31 (3)	O1^xiv—Cu1—H1ⁱⁱ	19.1 (6)
O1ⁱ—Mg1—O1^vi	76.69 (3)	O1^xiv—Cu1—H1^xv	98.7 (5)
O1ⁱ—Mg1—H1^vii	96.5 (4)	O1^xiv—Cu1—H1^xii	81.3 (5)
O1ⁱ—Mg1—H1^viii	83.5 (4)	H1^vii—Cu1—H1ⁱⁱ	180
O1ⁱ—Mg1—H1^ix	96.5 (4)	H1^vii—Cu1—H1^xv	63.9 (8)
O1ⁱ—Mg1—H1^x	83.5 (4)	H1^vii—Cu1—H1^xii	116.1 (8)
O1ⁱ—Mg1—H1^xi	11.3 (6)	H1ⁱⁱ—Cu1—H1^vii	180
O1ⁱ—Mg1—H1^xii	168.7 (6)	H1ⁱⁱ—Cu1—H1^xv	116.1 (8)
O1ⁱⁱ—Mg1—O1ⁱ	180	H1ⁱⁱ—Cu1—H1^xii	63.9 (8)
O1ⁱⁱ—Mg1—O1ⁱⁱⁱ	76.69 (3)	H1^xv—Cu1—H1^vii	63.9 (8)
O1ⁱⁱ—Mg1—O1^iv	103.31 (3)	H1^xv—Cu1—H1ⁱⁱ	116.1 (8)
O1ⁱⁱ—Mg1—O1^v	76.69 (3)	H1^xv—Cu1—H1^xii	180
O1ⁱⁱ—Mg1—O1^vi	103.31 (3)	H1^xii—Cu1—H1^vii	116.1 (8)
O1ⁱⁱ—Mg1—H1^vii	83.5 (4)	H1^xii—Cu1—H1ⁱⁱ	63.9 (8)
O1ⁱⁱ—Mg1—H1^viii	96.5 (4)	H1^xii—Cu1—H1^xv	180
O1ⁱⁱ—Mg1—H1^ix	83.5 (4)	Cu1—Cl1—Cu1ⁱⁱⁱ	69.113 (10)
O1ⁱⁱ—Mg1—H1^x	96.5 (4)	Cu1—Cl1—Cu1^xxii	69.112 (10)
O1ⁱⁱ—Mg1—H1^xi	168.7 (6)	Cu1—Cl1—H1^xvi	115.6 (4)
O1ⁱⁱ—Mg1—H1^xii	11.3 (6)	Cu1—Cl1—H1^xvii	174.0 (5)
O1ⁱⁱⁱ—Mg1—O1ⁱ	103.31 (3)	Cu1—Cl1—H1^xviii	115.6 (4)
O1ⁱⁱⁱ—Mg1—O1ⁱⁱ	76.69 (3)	Cu1ⁱⁱⁱ—Cl1—Cu1	69.113 (10)
O1ⁱⁱⁱ—Mg1—O1^iv	180	Cu1ⁱⁱⁱ—Cl1—Cu1^xxii	69.112 (10)
O1ⁱⁱⁱ—Mg1—O1^v	103.31 (3)	Cu1ⁱⁱⁱ—Cl1—H1^xvi	115.6 (4)
O1ⁱⁱⁱ—Mg1—O1^vi	76.69 (3)	Cu1ⁱⁱⁱ—Cl1—H1^xvii	115.6 (4)
O1ⁱⁱⁱ—Mg1—H1^vii	11.3 (6)	Cu1ⁱⁱⁱ—Cl1—H1^xviii	174.0 (5)
O1ⁱⁱⁱ—Mg1—H1^viii	168.7 (6)	Cu1^xxii—Cl1—Cu1	69.112 (10)
O1ⁱⁱⁱ—Mg1—H1^ix	96.5 (5)	Cu1^xxii—Cl1—Cu1ⁱⁱⁱ	69.112 (10)
O1ⁱⁱⁱ—Mg1—H1^x	83.5 (5)	Cu1^xxii—Cl1—H1^xvi	174.0 (5)
O1ⁱⁱⁱ—Mg1—H1^xi	96.5 (5)	Cu1^xxii—Cl1—H1^xvii	115.6 (6)
O1ⁱⁱⁱ—Mg1—H1^xii	83.5 (5)	Cu1^xxii—Cl1—H1^xviii	115.6 (6)
O1^iv—Mg1—O1ⁱ	76.69 (3)	H1^xvi—Cl1—H1^xvii	59.4 (7)
O1^iv—Mg1—O1ⁱⁱ	103.31 (3)	H1^xvi—Cl1—H1^xviii	59.4 (7)
O1^iv—Mg1—O1ⁱⁱⁱ	180	H1^xvii—Cl1—H1^xvi	59.4 (7)
O1^iv—Mg1—O1^v	76.69 (3)	H1^xvii—Cl1—H1^xviii	59.4 (6)
O1^iv—Mg1—O1^vi	103.31 (3)	H1^xviii—Cl1—H1^xvi	59.4 (7)
O1^iv—Mg1—H1^vii	168.7 (6)	H1^xviii—Cl1—H1^xvii	59.4 (6)
O1^iv—Mg1—H1^viii	11.3 (6)	Mg1^xxiii—O1—Cu1^xxiv	100.16 (3)
O1^iv—Mg1—H1^ix	83.5 (5)	Mg1^xxiii—O1—Cu1^xxii	100.16 (4)
O1^iv—Mg1—H1^x	96.5 (5)	Mg1^xxiii—O1—O1^ix	141.65 (4)
O1^iv—Mg1—H1^xi	83.5 (5)	Mg1^xxiii—O1—O1^xix	51.65 (2)
O1^iv—Mg1—H1^xii	96.5 (5)	Mg1^xxiii—O1—O1^v	141.65 (4)
O1^v—Mg1—O1ⁱ	103.31 (3)	Mg1^xxiii—O1—O1^xx	51.65 (3)
O1^v—Mg1—O1ⁱⁱ	76.69 (3)	Mg1^xxiii—O1—H1	152.9 (4)
O1^v—Mg1—O1ⁱⁱⁱ	103.31 (3)	Mg1^xxiii—O1—H1^ix	152.9 (5)
O1^v—Mg1—O1^iv	76.69 (3)	Mg1^xxiii—O1—H1^xxi	137.0 (15)
O1^v—Mg1—O1^vi	180	Cu1^xxiv—O1—Cu1^xxii	104.98 (4)
O1^v—Mg1—H1^vii	96.5 (4)	Cu1^xxiv—O1—O1^ix	41.49 (3)
O1^v—Mg1—H1^viii	83.5 (4)	Cu1^xxiv—O1—O1^xix	48.51 (2)
O1^v—Mg1—H1^ix	11.3 (6)	Cu1^xxiv—O1—O1^v	92.53 (4)
O1^v—Mg1—H1^x	168.7 (6)	Cu1^xxiv—O1—O1^xx	109.89 (5)
O1^v—Mg1—H1^xi	96.5 (4)	Cu1^xxiv—O1—H1	54.6 (5)
O1^v—Mg1—H1^xii	83.5 (4)	Cu1^xxiv—O1—H1^ix	96.5 (5)
O1^vi—Mg1—O1ⁱ	76.69 (3)	Cu1^xxiv—O1—H1^xxi	105.5 (17)
O1^vi—Mg1—O1ⁱⁱ	103.31 (3)	Cu1^xxii—O1—Cu1^xxiv	104.98 (4)
O1^vi—Mg1—O1ⁱⁱⁱ	76.69 (3)	Cu1^xxii—O1—O1^ix	92.53 (3)
O1^vi—Mg1—O1^iv	103.31 (3)	Cu1^xxii—O1—O1^xix	109.89 (5)
O1^vi—Mg1—O1^v	180	Cu1^xxii—O1—O1^v	41.49 (2)
O1^vi—Mg1—H1^vii	83.5 (4)	Cu1^xxii—O1—O1^xx	48.51 (2)
O1^vi—Mg1—H1^viii	96.5 (4)	Cu1^xxii—O1—H1	96.5 (4)
O1^vi—Mg1—H1^ix	168.7 (6)	Cu1^xxii—O1—H1^ix	54.6 (6)
O1^vi—Mg1—H1^x	11.3 (6)	Cu1^xxii—O1—H1^xxi	105.5 (10)
O1^vi—Mg1—H1^xi	83.5 (4)	O1^ix—O1—O1^xix	90
O1^vi—Mg1—H1^xii	96.5 (4)	O1^ix—O1—O1^v	60.00 (3)
H1^vii—Mg1—H1^viii	180	O1^ix—O1—O1^xx	129.20 (4)
H1^vii—Mg1—H1^ix	88.4 (7)	O1^ix—O1—H1	15.4 (6)
H1^vii—Mg1—H1^x	91.6 (7)	O1^ix—O1—H1^ix	58.2 (5)
H1^vii—Mg1—H1^xi	88.4 (7)	O1^ix—O1—H1^xxi	71.1 (17)
H1^vii—Mg1—H1^xii	91.6 (7)	O1^xix—O1—O1^ix	90
H1^viii—Mg1—H1^vii	180	O1^xix—O1—O1^v	129.20 (5)
H1^viii—Mg1—H1^ix	91.6 (7)	O1^xix—O1—O1^xx	78.40 (4)
H1^viii—Mg1—H1^x	88.4 (7)	O1^xix—O1—H1	102.5 (5)
H1^viii—Mg1—H1^xi	91.6 (7)	O1^xix—O1—H1^ix	140.2 (6)
H1^viii—Mg1—H1^xii	88.4 (7)	O1^xix—O1—H1^xxi	140.4 (12)
H1^ix—Mg1—H1^vii	88.4 (7)	O1^v—O1—O1^ix	60.00 (3)
H1^ix—Mg1—H1^viii	91.6 (7)	O1^v—O1—O1^xix	129.20 (5)
H1^ix—Mg1—H1^x	180	O1^v—O1—O1^xx	90
H1^ix—Mg1—H1^xi	88.4 (6)	O1^v—O1—H1	58.2 (3)
H1^ix—Mg1—H1^xii	91.6 (6)	O1^v—O1—H1^ix	15.4 (6)
H1^x—Mg1—H1^vii	91.6 (7)	O1^v—O1—H1^xxi	71.1 (11)
H1^x—Mg1—H1^viii	88.4 (7)	O1^xx—O1—O1^ix	129.20 (4)
H1^x—Mg1—H1^ix	180	O1^xx—O1—O1^xix	78.40 (4)
H1^x—Mg1—H1^xi	91.6 (6)	O1^xx—O1—O1^v	90
H1^x—Mg1—H1^xii	88.4 (6)	O1^xx—O1—H1	140.2 (5)
H1^xi—Mg1—H1^vii	88.4 (7)	O1^xx—O1—H1^ix	102.5 (5)
H1^xi—Mg1—H1^viii	91.6 (7)	O1^xx—O1—H1^xxi	140.4 (14)
H1^xi—Mg1—H1^ix	88.4 (6)	H1—O1—H1^ix	51.8 (6)
H1^xi—Mg1—H1^x	91.6 (6)	H1—O1—H1^xxi	55.7 (18)
H1^xi—Mg1—H1^xii	180	H1^ix—O1—H1	51.8 (6)
H1^xii—Mg1—H1^vii	91.6 (7)	H1^ix—O1—H1^xxi	55.7 (13)
H1^xii—Mg1—H1^viii	88.4 (7)	H1^xxi—O1—H1	55.7 (18)
H1^xii—Mg1—H1^ix	91.6 (6)	H1^xxi—O1—H1^ix	55.7 (13)
H1^xii—Mg1—H1^x	88.4 (6)	Mg1^xxiv—H1—Cu1^xxiv	76.1 (8)
H1^xii—Mg1—H1^xi	180	Mg1^xxiv—H1—Cu1^xxv	76.1 (8)
Cl1—Cu1—Cl1^xiii	180	Mg1^xxiv—H1—Cl1^xvi	161.3 (11)
Cl1—Cu1—O1^vii	88.54 (2)	Mg1^xxiv—H1—O1	119.8 (10)
Cl1—Cu1—O1ⁱⁱ	91.46 (2)	Mg1^xxiv—H1—O1^ix	31.7 (11)
Cl1—Cu1—O1ⁱⁱⁱ	88.54 (3)	Mg1^xxiv—H1—O1^v	119.8 (10)
Cl1—Cu1—O1^xiv	91.46 (3)	Mg1^xxiv—H1—H1^ix	134.2 (12)
Cl1—Cu1—H1^vii	77.4 (5)	Mg1^xxiv—H1—H1^xxi	134.2 (12)
Cl1—Cu1—H1ⁱⁱ	102.6 (5)	Cu1^xxiv—H1—Cu1^xxv	85.2 (10)
Cl1—Cu1—H1^xv	77.4 (6)	Cu1^xxiv—H1—Cl1^xvi	116.8 (7)
Cl1—Cu1—H1^xii	102.6 (6)	Cu1^xxiv—H1—O1	44.1 (3)
Cl1^xiii—Cu1—Cl1	180	Cu1^xxiv—H1—O1^ix	55.3 (12)
Cl1^xiii—Cu1—O1^vii	91.46 (2)	Cu1^xxiv—H1—O1^v	89.8 (8)
Cl1^xiii—Cu1—O1ⁱⁱ	88.54 (2)	Cu1^xxiv—H1—H1^ix	98.5 (10)
Cl1^xiii—Cu1—O1ⁱⁱⁱ	91.46 (3)	Cu1^xxiv—H1—H1^xxi	58.0 (8)
Cl1^xiii—Cu1—O1^xiv	88.54 (3)	Cu1^xxv—H1—Cu1^xxiv	85.2 (10)
Cl1^xiii—Cu1—H1^vii	102.6 (5)	Cu1^xxv—H1—Cl1^xvi	116.8 (7)
Cl1^xiii—Cu1—H1ⁱⁱ	77.4 (5)	Cu1^xxv—H1—O1	89.8 (8)
Cl1^xiii—Cu1—H1^xv	102.6 (6)	Cu1^xxv—H1—O1^ix	55.3 (12)
Cl1^xiii—Cu1—H1^xii	77.4 (6)	Cu1^xxv—H1—O1^v	44.1 (3)
O1^vii—Cu1—O1ⁱⁱ	180	Cu1^xxv—H1—H1^ix	58.0 (8)
O1^vii—Cu1—O1ⁱⁱⁱ	97.02 (4)	Cu1^xxv—H1—H1^xxi	98.5 (10)
O1^vii—Cu1—O1^xiv	82.98 (4)	Cl1^xvi—H1—O1	75.6 (5)
O1^vii—Cu1—H1^vii	81.3 (5)	Cl1^xvi—H1—O1^ix	167 (2)
O1^vii—Cu1—H1ⁱⁱ	98.7 (5)	Cl1^xvi—H1—O1^v	75.6 (5)
O1^vii—Cu1—H1^xv	19.1 (7)	Cl1^xvi—H1—H1^ix	60.3 (9)
O1^vii—Cu1—H1^xii	160.9 (7)	Cl1^xvi—H1—H1^xxi	60.3 (9)
O1ⁱⁱ—Cu1—O1^vii	180	O1—H1—O1^ix	93.5 (17)
O1ⁱⁱ—Cu1—O1ⁱⁱⁱ	82.98 (4)	O1—H1—O1^v	63.7 (4)
O1ⁱⁱ—Cu1—O1^xiv	97.02 (4)	O1—H1—H1^ix	64.1 (6)
O1ⁱⁱ—Cu1—H1^vii	98.7 (5)	O1—H1—H1^xxi	15.4 (7)
O1ⁱⁱ—Cu1—H1ⁱⁱ	81.3 (5)	O1^ix—H1—O1	93.5 (17)
O1ⁱⁱ—Cu1—H1^xv	160.9 (7)	O1^ix—H1—O1^v	93.5 (17)
O1ⁱⁱ—Cu1—H1^xii	19.1 (7)	O1^ix—H1—H1^ix	109 (2)
O1ⁱⁱⁱ—Cu1—O1^vii	97.02 (4)	O1^ix—H1—H1^xxi	109 (2)
O1ⁱⁱⁱ—Cu1—O1ⁱⁱ	82.98 (4)	O1^v—H1—O1	63.7 (4)
O1ⁱⁱⁱ—Cu1—O1^xiv	180	O1^v—H1—O1^ix	93.5 (17)
O1ⁱⁱⁱ—Cu1—H1^vii	19.1 (6)	O1^v—H1—H1^ix	15.4 (7)
O1ⁱⁱⁱ—Cu1—H1ⁱⁱ	160.9 (6)	O1^v—H1—H1^xxi	64.1 (6)
O1ⁱⁱⁱ—Cu1—H1^xv	81.3 (5)	H1^ix—H1—H1^xxi	60.0 (6)
O1ⁱⁱⁱ—Cu1—H1^xii	98.7 (5)	H1^xxi—H1—H1^ix	60.0 (6)
O1^xiv—Cu1—O1^vii	82.98 (4)

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

Experimental details

Crystal data
Chemical formula	Cl₂Cu₃H₆MgO₆
M_r	387.9
Crystal system, space group	Trigonal, P3m1
Temperature (K)	293
a, c (Å)	6.2733 (4), 5.7472 (5)
V (Å³)	195.88 (2)
Z	1
Radiation type	Mo Kα
µ (mm⁻¹)	8.81
Crystal size (mm)	0.17 × 0.15 × 0.08

Data collection
Diffractometer	Nonius KappaCCD diffractometer
Absorption correction	Multi-scan R.H. Blessing, Acta Cryst. (1995), A51, 33-38
T_min, T_max	0.271, 0.401
No. of measured, independent and observed [I > 3σ(I)] reflections	8900, 628, 562
R_int	0.039
(sin θ/λ)_max (Å⁻¹)	0.987

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.020, 0.085, 1.14
No. of reflections	628
No. of parameters	20
No. of restraints	?
H-atom treatment	All H-atom parameters refined
Δρ_max, Δρ_min (e Å⁻³)	0.45, −0.38

Computer programs: Collect (Bruker AXS BV, 1997-2004), HKL SCALEPACK (Otwinowski & Minor 1997), HKL DENZO and SCALEPACK (Otwinowski & Minor 1997), Jana2000 (Petricek and Dusek, 2000).

Selected geometric parameters (Å, º) top

Mg1—O1ⁱ	2.1111 (9)	Cl1—H1ⁱⁱⁱ	2.48 (3)
Cu1—Cl1	2.7650 (3)	O1—H1	2.808 (18)
Cu1—O1ⁱⁱ	1.9771 (9)	O1—H1^iv	0.79 (3)

O1ⁱ—Mg1—O1^v	180	Cu1^vi—Cl1—Cu1	69.113 (10)
O1ⁱ—Mg1—O1^vi	103.31 (3)	Cu1^vi—Cl1—H1ⁱⁱⁱ	115.6 (4)
O1ⁱ—Mg1—O1^vii	76.69 (3)	Cu1^vi—Cl1—H1^x	174.0 (5)
Cl1—Cu1—Cl1^viii	180	H1ⁱⁱⁱ—Cl1—H1^xi	59.4 (7)
Cl1—Cu1—O1ⁱⁱ	88.54 (2)	Mg1^xii—O1—Cu1^xiii	100.16 (3)
Cl1—Cu1—O1^v	91.46 (2)	Mg1^xii—O1—H1^iv	137.0 (15)
O1ⁱⁱ—Cu1—O1^v	180	Cu1^xiii—O1—Cu1^xiv	104.98 (4)
O1ⁱⁱ—Cu1—O1^vi	97.02 (4)	Cu1^xiii—O1—H1^iv	105.5 (17)
O1ⁱⁱ—Cu1—O1^ix	82.98 (4)

Symmetry codes: (i) x−1, y−1, z; (ii) x, y−1, z; (iii) −x+1, −y+1, −z+1; (iv) −x+y, −x+1, z; (v) −x+1, −y+1, −z; (vi) −y+1, x−y, z; (vii) y−1, −x+y, −z; (viii) −x+1, −y, −z; (ix) y, −x+y, −z; (x) x−y+1, x, −z+1; (xi) y, −x+y, −z+1; (xii) x+1, y+1, z; (xiii) x, y+1, z; (xiv) −x+y+1, −x+1, z.

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Cu3MgCl2(OH)6 and the bond-valence parameters of the OH-Cl bond

Supporting information

Cu₃MgCl₂(OH)₆ and the bond-valence parameters of the OH-Cl bond