Use of the Inorganic Crystal Structure Database as a problem solving tool

Kaduk, J.A.

doi:10.1107/S0108768102003476

Use of the Inorganic Crystal Structure Database as a problem solving tool

The information in the Inorganic Crystal Structure Database (ICSD) can be used to determine the structures of new compounds by analogy; this database is thus a useful tool for practical problem solving. A model for the structure of (NH₄)Fe(CO₃)(OH)₂ [Cmcm, a = 6.6154 (6), b = 12.0639 (10), c = 6.0263 (5) Å, Z = 4] was found by searching the ICSD for compounds with C-centered orthorhombic cells and containing C, H, N and O. [Al(H₂O)₆]₂[Al(H₂O)₅(SO₄)]₂-(H₃O)₂(SO₄)₅ [P $\bar{1}$ , a = 12.5881 (5), b = 13.0726 (5), c = 7.3354 (2) Å, α = 108.162 (2), β = 70.536 (2), γ = 112.658 (2)°, Z = 1] is isostructural to a Cr compound of the same stoichiometry, which was located by searching on the formula type ANX = A4B7X52. Suitable models for MgCl₂(H₂O)₄ [P2₁/c, a = 5.9001 (9), b = 7.2709 (7), c = 8.4199 (7) Å, β = 111.007 (15)°, Z = 2], MgCl₂(H₂O)₂ [C2/m, a = 7.3886 (29), b = 8.5498 (24), c = 3.6488 (17) Å, β = 98.96 (3)°, Z = 2], and MgCl₂(H₂O) [Pnma, a = 8.899 (7), b = 3.6339 (20), c = 11.398 (8) Å, Z = 4] were located by combining searches on chemistry and formula type. Quantum-chemical calculations were performed on all five structures to locate the H-atom positions and to obtain quantitative understanding of the hydrogen bonding important in all the structures.

Keywords: Inorganic Crystal Structure Database; problem solving; hydrogen bonding.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768102003476/an0607sup1.cif Contains datablocks ARZO20A_publ, arzo20a_castep, MCMA136_publ, mcma136_castep, MICE07_publ, mice07_castep_1, Mice07_castep_2, PAK04_publ, 3D, pak04_castep_1, alunogen_castep, ARZO20A_phase_1, MCMA136_phase_1, MICE07_phase_1, MICE07_phase_2, PAK04_phase_1, PAK04_phase_2, PAK04_phase_3, ARZO20A_phase_2, ARZO20A_p_01, MCMA136_p_01, MICE07_p_01, PAK04_p_01, ARZO20A_overall, MCMA136_overall, MICE07_overall, PAK04_overall
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607ARZO20A_p_01sup2.hkl Contains datablock ARZO20A_p_01
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607ARZO20A_p_01sup3.rtv Contains datablock ARZO20A_p_01
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607MCMA136_p_01sup4.rtv Contains datablock MCMA136_p_01
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607MCMA136_p_01sup5.hkl Contains datablock MCMA136_p_01
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607MICE07_p_01sup6.rtv Contains datablock MICE07_p_01
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607MICE07_p_01sup7.hkl Contains datablock MICE07_p_01
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607PAK04_p_01sup8.rtv Contains datablock PAK04_p_01
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607PAK04_p_01sup9.hkl Contains datablock PAK04_p_01
	Portable Document Format (PDF) file https://doi.org/10.1107/S0108768102003476/an0607sup10.pdf Supplementary material
	Portable Document Format (PDF) file https://doi.org/10.1107/S0108768102003476/an0607sup11.pdf Supplementary material

Computing details top

Figures top

(ARZO20A_phase_1) top

Crystal data top

Cl₂H₈MgO₄	β = 111.007 (15)°
M_r = 167.20	V = 337.20 Å³
Monoclinic, P2₁/c	Z = 2
a = 5.9001 (9) Å	? radiation, λ = ? Å
b = 7.2709 (7) Å	T = 298 K
c = 8.4199 (7) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Cl₂H₈MgO₄	β = 111.007 (15)°
M_r = 167.20	V = 337.20 Å³
Monoclinic, P2₁/c	Z = 2
a = 5.9001 (9) Å	? radiation, λ = ? Å
b = 7.2709 (7) Å	T = 298 K
c = 8.4199 (7) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

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

	x	y	z	U_iso*/U_eq
Mg1	0.0	0.0	0.0	0.007 (3)*
Cl2	0.3089 (16)	0.2557 (16)	0.079 (3)	0.007 (3)*
O3	−0.001 (3)	0.000 (4)	0.2406 (18)	0.007 (3)*
O4	0.279 (3)	−0.214 (3)	0.083 (4)	0.007 (3)*
H5	0.0871	0.0597	0.3251	0.02*
H6	−0.0897	−0.0656	0.2852	0.02*
H7	0.3919	−0.2161	0.1608	0.02*
H8	0.3791	−0.215	0.0208	0.02*

(ARZO20A_phase_2) top

Crystal data top

?	V = ? Å³
M_r = ?	Z = ?
Cubic, Fd3m	? radiation, λ = ? Å
a = 5.43094 Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

?	V = ? Å³
M_r = ?	Z = ?
Cubic, Fd3m	? radiation, λ = ? Å
a = 5.43094 Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

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

	x	y	z	U_iso*/U_eq
Si1	0.125	0.125	0.125	0.01*

(arzo20a_castep) top

Crystal data top

?	β = 111.0070°
M_r = ?	V = ? Å³
Monoclinic, P2₁/C	Z = ?
a = 5.9001 Å	? radiation, λ = ? Å
b = 7.2709 Å	× × mm
c = 8.4199 Å

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 111.0070°
M_r = ?	V = ? Å³
Monoclinic, P2₁/C	Z = ?
a = 5.9001 Å	? radiation, λ = ? Å
b = 7.2709 Å	× × mm
c = 8.4199 Å

Data collection top

Refinement top

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

	x	y	z	U_iso*/U_eq
Cl2	0.30875	0.26543	0.07772	0.00000*
O3	0.00614	−0.00836	0.24957	0.00000*
O4	0.27477	−0.20082	0.06661	0.00000*
H5	0.10911	0.06774	0.34503	0.00000*
H6	−0.10262	−0.07803	0.29311	0.00000*
H7	0.38450	−0.21125	0.18620	0.00000*
H8	0.38061	−0.21917	0.00026	0.00000*
Mg1	0.00000	0.00000	0.00000	0.00000*

Bond lengths (Å) top

Cl2—Mg1	2.572	O4—H8	0.985
O3—H5	0.985	O4—Mg1	2.103
O3—H6	0.986	Mg1—O4ⁱ	2.103
O3—Mg1	2.090	Mg1—O3ⁱ	2.090
O4—H7	0.986	Mg1—Cl2ⁱ	2.572

Symmetry code: (i) −x, −y, −z.

(MCMA136_phase_1) top

Crystal data top

C₂H₁₄Fe₂N₂O₁₁	V = 480.94 Å³
M_r = 353.72	Z = 4
Orthorhombic, Cmcm	? radiation, λ = ? Å
a = 6.6154 (6) Å	T = 298 K
b = 12.0639 (10) Å	?, ? × ? × ? mm
c = 6.0263 (5) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

C₂H₁₄Fe₂N₂O₁₁	V = 480.94 Å³
M_r = 353.72	Z = 4
Orthorhombic, Cmcm	? radiation, λ = ? Å
a = 6.6154 (6) Å	T = 298 K
b = 12.0639 (10) Å	?, ? × ? × ? mm
c = 6.0263 (5) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

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

	x	y	z	U_iso*/U_eq
Fe	0.0	0.0	0.0	0.0248 (8)*
N	0.0	0.3465 (6)	0.25	0.030 (3)*
C	0.0	0.7874 (5)	0.25	0.0288 (18)*
O1	0.0	0.6805 (4)	0.25	0.0288 (18)*
O2	0.0	0.8395 (2)	0.0638 (5)	0.0288 (18)*
O3	0.1906 (4)	0.0163 (4)	0.25	0.0115 (17)*
H3	0.19152	0.09751	0.25	0.04*
H1a	0.0	0.30273	0.38241	0.04*
H1b	0.13213	0.38488	0.25	0.04*

(mcma136_castep) top

Crystal data top

?	c = 6.0263 Å
M_r = ?	V = ? Å³
Orthorhombic, CMCM	Z = ?
a = 6.6154 Å	? radiation, λ = ? Å
b = 12.0639 Å	× × mm

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	c = 6.0263 Å
M_r = ?	V = ? Å³
Orthorhombic, CMCM	Z = ?
a = 6.6154 Å	? radiation, λ = ? Å
b = 12.0639 Å	× × mm

Data collection top

Refinement top

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

	x	y	z	U_iso*/U_eq
Fe1	0.00000	0.00000	0.00000	0.00000*
N2	0.00000	0.35200	0.25000	0.00000*
C3	0.00000	0.79174	0.25000	0.00000*
O4	0.00000	0.68579	0.25000	0.00000*
H8	−0.00000	0.30187	0.39052	0.00000*
O5	−0.00000	0.84295	0.05993	0.00000*
O6	0.18056	0.01948	0.25000	0.00000*
H7	0.26415	0.08744	0.25000	0.00000*
H9	0.12728	0.40326	0.25000	0.00000*

Bond lengths (Å) top

Fe1—O6	1.937	N2—H9	1.045
Fe1—O6ⁱ	1.937	N2—H9ⁱⁱⁱ	1.045
Fe1—O6ⁱⁱ	1.937	C3—O4	1.278
Fe1—O6ⁱⁱⁱ	1.937	C3—O5	1.301
Fe1—O5^iv	1.929	C3—O5ⁱⁱⁱ	1.301
Fe1—O5^v	1.929	O5—Fe1^vi	1.929
N2—H8	1.041	O6—Fe1^vii	1.937
N2—H8ⁱⁱⁱ	1.041	O6—H7	0.989

Symmetry codes: (i) x, −y, −z; (ii) −x, −y, z−1/2; (iii) −x, y, −z+1/2; (iv) x, y−1, z; (v) x, −y+1, −z; (vi) x, y+1, z; (vii) −x, −y, z+1/2.

(MICE07_phase_1) top

Crystal data top

Cl₂H₄MgO₂	β = 98.96 (3)°
M_r = 131.20	V = 227.69 Å³
Monoclinic, C2/m	Z = 2
a = 7.389 (3) Å	? radiation, λ = ? Å
b = 8.550 (2) Å	T = 298 K
c = 3.6488 (17) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Cl₂H₄MgO₂	β = 98.96 (3)°
M_r = 131.20	V = 227.69 Å³
Monoclinic, C2/m	Z = 2
a = 7.389 (3) Å	? radiation, λ = ? Å
b = 8.550 (2) Å	T = 298 K
c = 3.6488 (17) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

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

	x	y	z	U_iso*/U_eq
Mg1	0.0	0.0	0.0	0.002*
Cl2	0.2441 (9)	0.0	0.5703 (15)	0.002*
O3	0.0	0.2363 (12)	0.0	0.002*
H4	0.071	0.3013	0.1304	0.02*

(MICE07_phase_2) top

Crystal data top

Cl₂H₂MgO	V = 368.6 Å³
M_r = 113.20	Z = 4
Orthorhombic, Pnma	? radiation, λ = ? Å
a = 8.899 (7) Å	T = 298 K
b = 3.634 (2) Å	?, ? × ? × ? mm
c = 11.398 (8) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Cl₂H₂MgO	V = 368.6 Å³
M_r = 113.20	Z = 4
Orthorhombic, Pnma	? radiation, λ = ? Å
a = 8.899 (7) Å	T = 298 K
b = 3.634 (2) Å	?, ? × ? × ? mm
c = 11.398 (8) Å

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

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

	x	y	z	U_iso*/U_eq
Mg1	0.1782 (14)	0.25	0.0192 (11)	0.003*
Cl2	0.3139 (12)	−0.25	−0.0847 (9)	0.003*
Cl3	0.0332 (11)	0.75	0.1227 (8)	0.003*
O4	0.322 (3)	0.25	0.1558 (17)	0.003*

(mice07_castep_1) top

Crystal data top

?	β = 98.9600°
M_r = ?	V = ? Å³
Monoclinic, C2/M	Z = ?
a = 7.3886 Å	? radiation, λ = ? Å
b = 8.5498 Å	× × mm
c = 3.6488 Å

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 98.9600°
M_r = ?	V = ? Å³
Monoclinic, C2/M	Z = ?
a = 7.3886 Å	? radiation, λ = ? Å
b = 8.5498 Å	× × mm
c = 3.6488 Å

Data collection top

Refinement top

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

	x	y	z	U_iso*/U_eq
H4	0.08700	0.30812	0.15690	0.00000*
Mg1	0.00000	0.00000	0.00000	0.00000*
Cl2	0.24368	−0.00000	0.57759	0.00000*
O3	0.00000	0.23971	0.00000	0.00000*

Bond lengths (Å) top

H4—O3	0.984	Mg1—O3	2.049
Mg1—Cl2ⁱ	2.546	Mg1—O3^iv	2.049
Mg1—Cl2ⁱⁱ	2.546	Cl2—Mg1^v	2.546
Mg1—Cl2ⁱⁱⁱ	2.550	O3—H4ⁱⁱⁱ	0.984

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

(Mice07_castep_2) top

Crystal data top

?	c = 11.3980 Å
M_r = ?	V = ? Å³
Orthorhombic, PNMA	Z = ?
a = 8.8990 Å	? radiation, λ = ? Å
b = 3.6339 Å	× × mm

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	c = 11.3980 Å
M_r = ?	V = ? Å³
Orthorhombic, PNMA	Z = ?
a = 8.8990 Å	? radiation, λ = ? Å
b = 3.6339 Å	× × mm

Data collection top

Refinement top

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

	x	y	z	U_iso*/U_eq
H5	0.38365	0.46043	0.21207	0.00000*
Mg1	0.19181	0.25000	0.03324	0.00000*
O4	0.33439	0.25000	0.17530	0.00000*
Cl2	0.31826	−0.25000	−0.06072	0.00000*
Cl3	0.01965	0.75000	0.13009	0.00000*

Bond lengths (Å) top

H5—O4	0.976	O4—H5^iv	0.976
Mg1—Cl2ⁱ	2.391	Cl2—Mg1ⁱⁱⁱ	2.391
Mg1—Cl3ⁱⁱ	2.647	Cl3—Mg1^v	2.647
Mg1—Cl3ⁱⁱⁱ	2.621	Cl3—Mg1ⁱ	2.621
Mg1—O4	2.057

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

(PAK04_phase_1) top

Crystal data top

Al₄H₅₀S₇O₅₂	β = 70.536 (3)°
M_r = 1214.72	γ = 112.658 (2)°
Triclinic, P1	V = 1026.68 (8) Å³
a = 12.5882 (5) Å	Z = 1
b = 13.0724 (5) Å	? radiation, λ = ? Å
c = 7.3353 (3) Å	T = 298 K
α = 108.162 (2)°	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Al₄H₅₀S₇O₅₂	β = 70.536 (3)°
M_r = 1214.72	γ = 112.658 (2)°
Triclinic, P1	V = 1026.68 (8) Å³
a = 12.5882 (5) Å	Z = 1
b = 13.0724 (5) Å	? radiation, λ = ? Å
c = 7.3353 (3) Å	T = 298 K
α = 108.162 (2)°	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Al1	0.0735 (9)	0.8501 (7)	0.0662 (13)	0.002 (3)*
Al2	0.5032 (8)	0.7191 (7)	0.3567 (15)	0.002 (3)*
S3	0.7757 (7)	0.4492 (6)	0.0154 (11)	0.030 (3)*
S4	0.2345 (7)	0.2951 (7)	0.3200 (10)	0.030 (3)*
S5	0.8270 (7)	0.0936 (7)	0.3581 (12)	0.030 (3)*
S6	0.5	0.0	0.0	0.037 (7)*
O7	0.393 (3)	0.025 (4)	0.138 (5)	0.030 (10)*	0.5
O8	0.567 (3)	0.090 (3)	−0.114 (5)	0.030 (10)*	0.5
O9	0.575 (3)	−0.005 (4)	0.113 (5)	0.030 (10)*	0.5
O10	0.465 (4)	−0.1103 (19)	−0.137 (5)	0.030 (10)*	0.5
O11	0.6750 (11)	0.4899 (13)	0.056 (3)	0.038 (3)*
O12	0.8765 (11)	0.5435 (10)	0.077 (3)	0.038 (3)*
O13	0.7395 (15)	0.3615 (11)	0.129 (2)	0.038 (3)*
O14	0.8114 (17)	0.4021 (15)	−0.1970 (13)	0.038 (3)*
O15	0.2293 (15)	0.2131 (12)	0.1310 (15)	0.038 (3)*
O16	0.3579 (9)	0.3686 (12)	0.311 (2)	0.038 (3)*
O17	0.1581 (14)	0.3635 (14)	0.353 (3)	0.038 (3)*
O18	0.1944 (15)	0.2353 (13)	0.4823 (19)	0.038 (3)*
O19	0.8809 (12)	0.0755 (11)	0.1447 (12)	0.038 (3)*
O20	0.6988 (8)	0.0676 (16)	0.386 (3)	0.038 (3)*
O21	0.8466 (15)	0.0149 (13)	0.441 (2)	0.038 (3)*
O22	0.8804 (15)	0.2103 (9)	0.456 (2)	0.038 (3)*
O23	0.2238 (12)	0.8351 (16)	0.010 (3)	0.050 (3)*
O24	−0.0830 (10)	0.8558 (17)	0.122 (3)	0.050 (3)*
O25	−0.021 (2)	0.2914 (11)	0.106 (2)	0.050 (3)*
O26	0.5516 (15)	0.7754 (14)	0.1204 (18)	0.050 (3)*
O27	0.4394 (15)	0.5706 (10)	0.217 (2)	0.050 (3)*
O28	0.1219 (17)	−0.0087 (10)	0.233 (2)	0.050 (3)*
O29	0.6537 (11)	0.6943 (15)	0.286 (2)	0.050 (3)*
O30	0.0192 (16)	0.7749 (14)	0.282 (2)	0.050 (3)*
O31	0.955 (2)	0.532 (2)	0.341 (3)	0.067 (11)*
O32	0.4613 (18)	0.6640 (16)	0.5893 (19)	0.050 (3)*
O33	0.3553 (11)	0.7434 (15)	0.426 (3)	0.050 (3)*
O34	0.5704 (14)	0.8678 (11)	0.495 (2)	0.050 (3)*
H23a	0.27991	0.89894	0.05858	0.055*
H23b	0.23859	0.7604	−0.03822	0.055*
H24a	−0.13146	0.83067	0.0265	0.055*
H24b	−0.1069	0.91037	0.2281	0.055*
H25a	−0.03531	0.65142	−0.03693	0.055*
H25b	0.04872	0.73943	−0.22554	0.055*
H26a	0.50958	0.82182	0.11678	0.055*
H26b	0.62982	0.778	0.02783	0.055*
H27a	0.39752	0.54783	0.1187	0.055*
H27b	0.40956	0.49899	0.25744	0.055*
H28a	0.15913	1.06598	0.19749	0.055*
H28b	0.13458	0.98933	0.34899	0.055*
H29a	0.66149	0.62209	0.2093	0.055*
H29b	0.70723	0.71896	0.37281	0.055*
H30a	−0.06309	0.77048	0.36833	0.055*
H30b	0.05069	0.78091	0.38466	0.055*
H31a	0.92283	0.53441	0.25133	0.076*
H31b	1.0465	0.55764	0.28692	0.076*
H31c	0.01325	0.568	0.45466	0.076*
H32a	0.39116	0.65006	0.68703	0.055*
H32b	0.5233	0.64874	0.61958	0.055*
H33a	0.29856	0.69504	0.35025	0.055*
H33b	0.33626	0.81042	0.49139	0.055*
H34a	0.53468	0.87924	0.63275	0.055*
H34b	0.61614	0.93854	0.45288	0.055*

(PAK04_phase_2) top

Crystal data top

FeH₂O₅S	β = 116.307 (6)°
M_r = 169.92	V = 364.40 (5) Å³
Monoclinic, C2/c	Z = 4
a = 7.1157 (9) Å	? radiation, λ = ? Å
b = 7.518 (1) Å	T = 298 K
c = 7.5988 (11) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

FeH₂O₅S	β = 116.307 (6)°
M_r = 169.92	V = 364.40 (5) Å³
Monoclinic, C2/c	Z = 4
a = 7.1157 (9) Å	? radiation, λ = ? Å
b = 7.518 (1) Å	T = 298 K
c = 7.5988 (11) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

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

	x	y	z	U_iso*/U_eq
Fe	0.25	0.25	0.0	0.01*
S	0.0	0.10381	0.25	0.02*
O1	0.0	0.60107	0.25	0.03*
O2	0.18685	−0.00821	0.3499	0.03*
O3	0.0289	0.21611	0.10583	0.03*
H	0.04746	0.5166	0.1871	0.04*

(PAK04_phase_3) top

Crystal data top

Al₂H₃₄O₂₉S₃	β = 97.34°
M_r = 648.14	γ = 91.53°
Triclinic, P1	V = 1202.7 Å³
a = 7.42 Å	Z = 2
b = 26.97 Å	? radiation, λ = ? Å
c = 6.062 Å	T = 298 K
α = 89.57°	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

Al₂H₃₄O₂₉S₃	β = 97.34°
M_r = 648.14	γ = 91.53°
Triclinic, P1	V = 1202.7 Å³
a = 7.42 Å	Z = 2
b = 26.97 Å	? radiation, λ = ? Å
c = 6.062 Å	T = 298 K
α = 89.57°	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

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

	x	y	z	U_iso*/U_eq
S1	0.2327	0.939	0.4813	0.01*
S2	0.2424	0.5607	0.4859	0.01*
S3	0.6334	0.747	0.474	0.01*
Al1	0.2803	0.0986	0.0012	0.01*
Al2	0.7367	0.5995	0.0029	0.01*
O1	0.374	0.9043	0.448	0.02*
O2	0.697	0.0258	0.34	0.02*
O3	0.928	0.0886	0.457	0.02*
O4	0.175	0.9656	0.271	0.02*
O5	0.693	0.4738	0.336	0.02*
O6	0.391	0.5955	0.447	0.02*
O7	0.908	0.4114	0.446	0.02*
O8	0.174	0.5336	0.279	0.02*
O9	0.232	0.2814	0.387	0.02*
O10	0.604	0.7268	0.249	0.02*
O11	0.703	0.7981	0.466	0.02*
O12	0.543	0.2528	0.437	0.02*
O13	0.812	0.8415	0.113	0.02*
O14	0.334	0.1254	0.289	0.02*
O15	0.274	0.0379	0.112	0.02*
O16	0.771	0.9304	0.285	0.02*
O17	0.482	0.8829	0.053	0.02*
O18	0.046	0.0774	0.062	0.02*
O19	0.828	0.6603	0.128	0.02*
O20	0.303	0.3725	0.282	0.02*
O21	0.027	0.4179	0.047	0.02*
O22	0.777	0.5696	0.287	0.02*
O23	0.497	0.6145	0.052	0.02*
O24	0.361	0.4622	0.121	0.02*
O25	0.709	0.3249	0.201	0.02*
O26	0.611	0.2101	0.043	0.02*
O27	0.002	0.2164	0.101	0.02*
O28	0.152	0.6965	0.229	0.02*
O29	0.148	0.797	0.434	0.02*
H13a	0.772	0.8255	0.243	0.04*
H13b	0.882	0.8197	0.032	0.04*
H14a	0.44	0.1146	0.385	0.04*
H14b	0.32	0.154	0.381	0.04*
H15a	0.232	0.0076	0.179	0.04*
H15b	0.399	0.0343	0.179	0.04*
H16a	0.744	0.965	0.305	0.04*
H16b	0.882	0.9233	0.38	0.04*
H17a	0.443	0.8906	0.195	0.04*
H17b	0.448	0.8486	0.018	0.04*
H18a	0.003	0.0815	0.205	0.04*
H18b	−0.034	0.0618	−0.058	0.04*
H19a	0.746	0.6847	0.172	0.04*
H19b	0.95	0.6739	0.166	0.04*
H20a	0.411	0.3838	0.377	0.04*
H20b	0.276	0.3384	0.321	0.04*
H21a	−0.016	0.4156	0.191	0.04*
H21b	−0.046	0.4355	−0.071	0.04*
H22a	0.746	0.5347	0.305	0.04*
H22b	0.89	0.5764	0.383	0.04*
H23a	0.458	0.6076	0.196	0.04*
H23b	0.421	0.6369	−0.042	0.04*
H24a	0.483	0.4664	0.2	0.04*
H24b	0.293	0.4883	0.179	0.04*
H25a	0.651	0.2996	0.284	0.04*
H25b	0.754	0.318	0.061	0.04*
H26a	0.537	0.2318	−0.057	0.04*
H26b	0.587	0.2251	0.181	0.04*
H27a	0.08	0.2385	0.196	0.04*
H27b	−0.13	0.2143	0.081	0.04*
H28a	0.19	0.6906	0.386	0.04*
H28b	0.151	0.736	0.295	0.04*
H29a	0.258	0.7792	0.48	0.04*
H29b	0.102	0.7929	0.576	0.04*

(3D) top

Crystal data top

?	β = 70.5360°
M_r = ?	γ = 112.6580°
Triclinic, P1	V = ? Å³
a = 12.5881 Å	Z = ?
b = 13.0726 Å	? radiation, λ = ? Å
c = 7.3354 Å	× × mm
α = 108.1620°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 70.5360°
M_r = ?	γ = 112.6580°
Triclinic, P1	V = ? Å³
a = 12.5881 Å	Z = ?
b = 13.0726 Å	? radiation, λ = ? Å
c = 7.3354 Å	× × mm
α = 108.1620°

Data collection top

Refinement top

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Al1	0.07016	0.85041	0.07100	0.00000*
Al2	0.50772	0.72117	0.35606	0.00000*
S3	0.77230	0.44476	0.01044	0.00000*
S4	0.23825	0.30147	0.32079	0.00000*
S5	0.82464	0.09301	0.35650	0.00000*
O7	0.39316	0.01545	0.14678	0.00000*	0.50
O8	0.55187	0.09550	−0.11821	0.00000*	0.50
O9	0.58953	−0.00453	0.06780	0.00000*	0.50
O10	0.45959	−0.10919	−0.15224	0.00000*	0.50
O11	0.67504	0.49229	0.05372	0.00000*
O12	0.87787	0.53760	0.07019	0.00000*
O13	0.73325	0.35611	0.12507	0.00000*
O14	0.80804	0.39792	−0.20464	0.00000*
O15	0.23308	0.21169	0.13502	0.00000*
O16	0.36192	0.37725	0.31170	0.00000*
O17	0.15844	0.36528	0.34448	0.00000*
O18	0.19975	0.24410	0.48947	0.00000*
O19	0.87423	0.07722	0.13773	0.00000*
O20	0.69547	0.07121	0.40380	0.00000*
O21	0.84964	0.00889	0.41866	0.00000*
O22	0.88359	0.21019	0.45103	0.00000*
O23	0.21581	0.83571	0.03616	0.00000*
O24	−0.08227	0.85759	0.12182	0.00000*
O25	0.02390	0.70967	−0.09699	0.00000*
O26	0.55411	0.77932	0.12794	0.00000*
O27	0.44576	0.57556	0.21366	0.00000*
O28	0.11723	−0.00641	0.23781	0.00000*
O29	0.65249	0.69250	0.28502	0.00000*
O30	0.01279	0.78291	0.28746	0.00000*
O31	0.96049	0.53963	0.34242	0.00000*
O32	0.46604	0.66275	0.58544	0.00000*
O33	0.35872	0.74012	0.42488	0.00000*
O34	0.56911	0.86563	0.49716	0.00000*
H35	0.27991	0.90133	0.03567	0.00000*
H36	0.23695	0.76454	−0.02508	0.00000*
H37	−0.13146	0.82766	0.02484	0.00000*
H38	−0.10999	0.91682	0.23328	0.00000*
H39	−0.03824	0.64221	−0.04731	0.00000*
H40	0.03130	0.70668	−0.23601	0.00000*
H41	0.53281	0.84292	0.12029	0.00000*
H42	0.63059	0.77816	0.02967	0.00000*
H43	0.40720	0.55786	0.10315	0.00000*
H44	0.41388	0.50507	0.26749	0.00000*
H45	0.16141	1.06596	0.19353	0.00000*
H46	0.13347	0.99849	0.36483	0.00000*
H47	0.65066	0.61876	0.19918	0.00000*
H48	0.70954	0.72308	0.37200	0.00000*
H49	−0.07094	0.77322	0.37031	0.00000*
H50	0.06168	0.78577	0.37334	0.00000*
H51	0.92636	0.53398	0.22723	0.00000*
H52	1.05073	0.57165	0.30580	0.00000*
H53	0.91611	0.58176	0.47210	0.00000*
H54	0.39106	0.65836	0.69192	0.00000*
H55	0.52520	0.65006	0.63432	0.00000*
H56	0.29621	0.69034	0.35365	0.00000*
H57	0.34307	0.81437	0.49263	0.00000*
H58	0.55189	0.88867	0.64284	0.00000*
H59	0.61248	0.93577	0.44463	0.00000*
S6	0.50000	0.00000	−0.00000	0.00000*	0.50

Bond lengths (Å) top

Al1—O19ⁱ	1.846	O23—H35	0.924
Al1—O23	1.842	O23—H36	0.994
Al1—O24	1.863	O24—H37	0.988
Al1—O25	1.866	O24—H38	1.007
Al1—O28ⁱⁱ	1.885	O25—H39	1.001
Al1—O30	1.855	O25—H40	0.982
Al2—O26	1.876	O26—H41	0.989
Al2—O27	1.866	O26—H42	0.994
Al2—O29	1.872	O27—H43	1.003
Al2—O32	1.896	O27—H44	1.001
Al2—O33	1.866	O28—Al1^iv	1.885
Al2—O34	1.851	O28—H45^iv	0.988
S3—O11	1.480	O28—H46^iv	0.997
S3—O12	1.498	O29—H47	0.970
S3—O13	1.478	O29—H48	1.004
S3—O14	1.484	O30—H49	1.007
S4—O15	1.497	O30—H50	1.001
S4—O16	1.481	O31—H51	1.040
S4—O17	1.475	O31—H52	1.019
S4—O18	1.492	O31—H53	1.038
S5—O19	1.494	O32—H54	1.000
S5—O20	1.474	O32—H55	1.010
S5—O21	1.480	O33—H56	0.992
S5—O22	1.477	O33—H57	1.005
O7—S6	1.455	O34—H58	0.987
O7—O9ⁱⁱⁱ	1.483	O34—H59	0.991
O8—S6	1.551	H45—O28ⁱⁱ	0.988
O9—S6	1.402	H46—O28ⁱⁱ	0.997
O9—O7ⁱⁱⁱ	1.483	S6—O7ⁱⁱⁱ	1.455
O9—O10ⁱⁱⁱ	1.690	S6—O8ⁱⁱⁱ	1.551
O10—S6	1.539	S6—O9ⁱⁱⁱ	1.402
O10—O9ⁱⁱⁱ	1.690	S6—O10ⁱⁱⁱ	1.539
O19—Al1ⁱ	1.846

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

(pak04_castep_1) top

Crystal data top

?	β = 70.5360°
M_r = ?	γ = 112.6580°
Triclinic, P1	V = ? Å³
a = 12.5881 Å	Z = ?
b = 13.0726 Å	? radiation, λ = ? Å
c = 7.3354 Å	× × mm
α = 108.1620°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 70.5360°
M_r = ?	γ = 112.6580°
Triclinic, P1	V = ? Å³
a = 12.5881 Å	Z = ?
b = 13.0726 Å	? radiation, λ = ? Å
c = 7.3354 Å	× × mm
α = 108.1620°

Data collection top

Refinement top

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Al1	0.07016	0.85041	0.07100	0.00000*
Al2	0.50772	0.72117	0.35606	0.00000*
S3	0.77230	0.44476	0.01044	0.00000*
S4	0.23825	0.30147	0.32079	0.00000*
S5	0.82464	0.09301	0.35650	0.00000*
O7	0.39316	0.01545	0.14678	0.00000*	0.50
O8	0.55187	0.09550	−0.11821	0.00000*	0.50
O9	0.58953	−0.00453	0.06780	0.00000*	0.50
O10	0.45959	−0.10919	−0.15224	0.00000*	0.50
O11	0.67504	0.49229	0.05372	0.00000*
O12	0.87787	0.53760	0.07019	0.00000*
O13	0.73325	0.35611	0.12507	0.00000*
O14	0.80804	0.39792	−0.20464	0.00000*
O15	0.23308	0.21169	0.13502	0.00000*
O16	0.36192	0.37725	0.31170	0.00000*
O17	0.15844	0.36528	0.34448	0.00000*
O18	0.19975	0.24410	0.48947	0.00000*
O19	0.87423	0.07722	0.13773	0.00000*
O20	0.69547	0.07121	0.40380	0.00000*
O21	0.84964	0.00889	0.41866	0.00000*
O22	0.88359	0.21019	0.45103	0.00000*
O23	0.21581	0.83571	0.03616	0.00000*
O24	−0.08227	0.85759	0.12182	0.00000*
O25	0.02390	0.70967	−0.09699	0.00000*
O26	0.55411	0.77932	0.12794	0.00000*
O27	0.44576	0.57556	0.21366	0.00000*
O28	0.11723	−0.00641	0.23781	0.00000*
O29	0.65249	0.69250	0.28502	0.00000*
O30	0.01279	0.78291	0.28746	0.00000*
O31	0.96049	0.53963	0.34242	0.00000*
O32	0.46604	0.66275	0.58544	0.00000*
O33	0.35872	0.74012	0.42488	0.00000*
O34	0.56911	0.86563	0.49716	0.00000*
H35	0.27991	0.90133	0.03567	0.00000*
H36	0.23695	0.76454	−0.02508	0.00000*
H37	−0.13146	0.82766	0.02484	0.00000*
H38	−0.10999	0.91682	0.23328	0.00000*
H39	−0.03824	0.64221	−0.04731	0.00000*
H40	0.03130	0.70668	−0.23601	0.00000*
H41	0.53281	0.84292	0.12029	0.00000*
H42	0.63059	0.77816	0.02967	0.00000*
H43	0.40720	0.55786	0.10315	0.00000*
H44	0.41388	0.50507	0.26749	0.00000*
H45	0.16141	1.06596	0.19353	0.00000*
H46	0.13347	0.99849	0.36483	0.00000*
H47	0.65066	0.61876	0.19918	0.00000*
H48	0.70954	0.72308	0.37200	0.00000*
H49	−0.07094	0.77322	0.37031	0.00000*
H50	0.06168	0.78577	0.37334	0.00000*
H51	0.92636	0.53398	0.22723	0.00000*
H52	1.05073	0.57165	0.30580	0.00000*
H53	0.91611	0.58176	0.47210	0.00000*
H54	0.39106	0.65836	0.69192	0.00000*
H55	0.52520	0.65006	0.63432	0.00000*
H56	0.29621	0.69034	0.35365	0.00000*
H57	0.34307	0.81437	0.49263	0.00000*
H58	0.55189	0.88867	0.64284	0.00000*
H59	0.61248	0.93577	0.44463	0.00000*
S6	0.50000	0.00000	−0.00000	0.00000*	0.50

Bond lengths (Å) top

Al1—O19ⁱ	1.846	O23—H35	0.924
Al1—O23	1.842	O23—H36	0.994
Al1—O24	1.863	O24—H37	0.988
Al1—O25	1.866	O24—H38	1.007
Al1—O28ⁱⁱ	1.885	O25—H39	1.001
Al1—O30	1.855	O25—H40	0.982
Al2—O26	1.876	O26—H41	0.989
Al2—O27	1.866	O26—H42	0.994
Al2—O29	1.872	O27—H43	1.003
Al2—O32	1.896	O27—H44	1.001
Al2—O33	1.866	O28—Al1^iv	1.885
Al2—O34	1.851	O28—H45^iv	0.988
S3—O11	1.480	O28—H46^iv	0.997
S3—O12	1.498	O29—H47	0.970
S3—O13	1.478	O29—H48	1.004
S3—O14	1.484	O30—H49	1.007
S4—O15	1.497	O30—H50	1.001
S4—O16	1.481	O31—H51	1.040
S4—O17	1.475	O31—H52	1.019
S4—O18	1.492	O31—H53	1.038
S5—O19	1.494	O32—H54	1.000
S5—O20	1.474	O32—H55	1.010
S5—O21	1.480	O33—H56	0.992
S5—O22	1.477	O33—H57	1.005
O7—S6	1.455	O34—H58	0.987
O7—O9ⁱⁱⁱ	1.483	O34—H59	0.991
O8—S6	1.551	H45—O28ⁱⁱ	0.988
O9—S6	1.402	H46—O28ⁱⁱ	0.997
O9—O7ⁱⁱⁱ	1.483	S6—O7ⁱⁱⁱ	1.455
O9—O10ⁱⁱⁱ	1.690	S6—O8ⁱⁱⁱ	1.551
O10—S6	1.539	S6—O9ⁱⁱⁱ	1.402
O10—O9ⁱⁱⁱ	1.690	S6—O10ⁱⁱⁱ	1.539
O19—Al1ⁱ	1.846

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

(alunogen_castep) top

Crystal data top

?	β = 97.3400°
M_r = ?	γ = 91.5300°
Triclinic, P1	V = ? Å³
a = 7.4200 Å	Z = ?
b = 26.9700 Å	? radiation, λ = ? Å
c = 6.0620 Å	× × mm
α = 89.5700°

Data collection top

h = ?→?	l = ?→?
k = ?→?

Refinement top

Crystal data top

?	β = 97.3400°
M_r = ?	γ = 91.5300°
Triclinic, P1	V = ? Å³
a = 7.4200 Å	Z = ?
b = 26.9700 Å	? radiation, λ = ? Å
c = 6.0620 Å	× × mm
α = 89.5700°

Data collection top

Refinement top

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

	x	y	z	U_iso*/U_eq
S1	0.23108	0.93819	0.47867	0.00000*
S2	0.23699	0.56262	0.47969	0.00000*
S3	0.64495	0.74712	0.48528	0.00000*
Al4	0.27862	0.09817	0.00283	0.00000*
Al5	0.73214	0.59825	−0.00003	0.00000*
O6	0.37391	0.90222	0.45009	0.00000*
O7	0.69971	0.02544	0.34653	0.00000*
O8	0.93158	0.08847	0.45471	0.00000*
O9	0.17934	0.96408	0.26332	0.00000*
O10	0.68666	0.47337	0.35025	0.00000*
O11	0.37617	0.60178	0.44712	0.00000*
O12	0.92583	0.41359	0.45228	0.00000*
O13	0.18082	0.53665	0.26501	0.00000*
O14	0.21478	0.28348	0.38728	0.00000*
O15	0.59964	0.72848	0.25473	0.00000*
O16	0.71333	0.79937	0.47629	0.00000*
O17	0.52360	0.25348	0.40529	0.00000*
O18	0.81448	0.84235	0.11227	0.00000*
O19	0.33869	0.12467	0.28494	0.00000*
O20	0.37348	0.03782	0.11463	0.00000*
O21	0.76856	0.93014	0.27973	0.00000*
O22	0.48588	0.88253	0.05563	0.00000*
O23	0.04773	0.07785	0.06494	0.00000*
O24	0.81661	0.66023	0.11398	0.00000*
O25	0.31538	0.37363	0.28358	0.00000*
O26	0.03462	0.41827	0.05314	0.00000*
O27	0.77338	0.56865	0.28158	0.00000*
O28	0.50004	0.61291	0.05349	0.00000*
O29	0.35871	0.46318	0.11626	0.00000*
O30	0.70860	0.32572	0.15631	0.00000*
O31	0.60376	0.21053	0.03169	0.00000*
O32	−0.00746	0.20977	0.11732	0.00000*
O33	0.13619	0.69665	0.24374	0.00000*
O34	0.14507	0.78583	0.41340	0.00000*
H35	0.77631	0.82490	0.24436	0.00000*
H36	0.89763	0.82103	0.03470	0.00000*
H37	0.44811	0.11212	0.38192	0.00000*
H38	0.30552	0.15642	0.35293	0.00000*
H39	0.29646	0.01077	0.17211	0.00000*
H40	0.50002	0.03490	0.19191	0.00000*
H41	0.74425	0.96580	0.30529	0.00000*
H42	0.87893	0.90259	0.38354	0.00000*
H43	0.44215	0.89169	0.19858	0.00000*
H44	0.44566	0.84697	0.01865	0.00000*
H45	−0.00052	0.08106	0.21097	0.00000*
H46	−0.04518	0.06292	−0.05111	0.00000*
H47	0.73117	0.68450	0.16372	0.00000*
H48	0.94595	0.67299	0.16357	0.00000*
H49	0.42386	0.38426	0.38771	0.00000*
H50	0.27516	0.33882	0.32056	0.00000*
H51	−0.01421	0.41451	0.19951	0.00000*
H52	−0.05299	0.43545	−0.05991	0.00000*
H53	0.74438	0.53270	0.30306	0.00000*
H54	0.88410	0.57785	0.38826	0.00000*
H55	0.45640	0.60678	0.20009	0.00000*
H56	0.41781	0.63773	−0.03782	0.00000*
H57	0.48564	0.46664	0.19255	0.00000*
H58	0.28455	0.48942	0.17433	0.00000*
H59	0.64451	0.30092	0.23937	0.00000*
H60	0.76230	0.30919	0.03704	0.00000*
H61	0.53691	0.23170	−0.08503	0.00000*
H62	0.55921	0.22122	0.17119	0.00000*
H63	0.04848	0.24035	0.18533	0.00000*
H64	−0.13851	0.21399	0.07095	0.00000*
H65	0.20222	0.67532	0.35539	0.00000*
H66	0.12881	0.73037	0.31372	0.00000*
H67	0.27052	0.78489	0.48655	0.00000*
H68	0.07180	0.79985	0.51914	0.00000*

Bond lengths (Å) top

S1—O6	1.483	O20—H39	1.003
S1—O7ⁱ	1.483	O20—H40	0.999
S1—O8ⁱ	1.487	O21—Al4ⁱⁱ	1.869
S1—O9	1.487	O21—H41	1.000
S2—O10ⁱ	1.480	O21—H42	1.230
S2—O11	1.487	O22—Al4ⁱⁱ	1.886
S2—O12ⁱ	1.488	O22—H43	0.998
S2—O13	1.489	O22—H44	1.015
S3—O14ⁱ	1.481	O23—H45	1.002
S3—O15	1.483	O23—H46	0.999
S3—O16	1.488	O24—H47	0.998
S3—O17ⁱ	1.488	O24—H48	1.020
Al4—O18ⁱⁱ	1.859	O25—Al5ⁱⁱ	1.869
Al4—O19	1.855	O25—H49	0.995
Al4—O20	1.878	O25—H50	1.010
Al4—O21ⁱⁱ	1.869	O26—Al5ⁱⁱ	1.866
Al4—O22ⁱⁱ	1.886	O26—H51	1.004
Al4—O23	1.868	O26—H52	1.002
Al5—O24	1.875	O27—H53	0.999
Al5—O25ⁱⁱ	1.869	O27—H54	1.005
Al5—O26ⁱⁱ	1.866	O28—H55	0.995
Al5—O27	1.872	O28—H56	1.028
Al5—O28	1.846	O29—Al5ⁱⁱ	1.879
Al5—O29ⁱⁱ	1.879	O29—H57	0.997
O7—S1ⁱ	1.483	O29—H58	1.001
O8—S1ⁱ	1.487	O30—H59	0.983
O10—S2ⁱ	1.480	O30—H60	0.984
O12—S2ⁱ	1.488	O31—H61	0.996
O14—S3ⁱ	1.481	O31—H62	0.994
O17—S3ⁱ	1.488	O32—H63	0.983
O18—Al4ⁱⁱ	1.859	O32—H64	0.986
O18—H35	0.994	O33—H65	0.976
O18—H36	1.015	O33—H66	1.012
O19—H37	1.005	O34—H67	0.979
O19—H38	1.003	O34—H68	0.976

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

Experimental details

	(ARZO20A_phase_1)	(ARZO20A_phase_2)	(arzo20a_castep)	(MCMA136_phase_1)
Crystal data
Chemical formula	Cl₂H₈MgO₄	?	?	C₂H₁₄Fe₂N₂O₁₁
M_r	167.20	?	?	353.72
Crystal system, space group	Monoclinic, P2₁/c	Cubic, Fd3m	Monoclinic, P2₁/C	Orthorhombic, Cmcm
Temperature (K)	298	?	?	298
a, b, c (Å)	5.9001 (9), 7.2709 (7), 8.4199 (7)	5.43094, 5.43094, 5.43094	5.9001, 7.2709, 8.4199	6.6154 (6), 12.0639 (10), 6.0263 (5)
α, β, γ (°)	90, 111.007 (15), 90	90, 90, 90	90, 111.0070, 90	90, 90, 90
V (Å³)	337.20	?	?	480.94
Z	2	?	?	4
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	–	–	?	–
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	× ×	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	–	?
Data collection mode	?	?	–	?
Data collection method	?	?	?	?
Absorption correction	–	–	?	–
No. of measured, independent and observed reflections	–	–	?, ?, ?	–
R_int	–	–	?	–
θ values (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	θ_max = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R[F² > 2σ(F²)] = ?, wR(F²) = ?, S = ?	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND
No. of reflections/data points	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	–	–	?, ?	–

	(mcma136_castep)	(MICE07_phase_1)	(MICE07_phase_2)	(mice07_castep_1)
Crystal data
Chemical formula	?	Cl₂H₄MgO₂	Cl₂H₂MgO	?
M_r	?	131.20	113.20	?
Crystal system, space group	Orthorhombic, CMCM	Monoclinic, C2/m	Orthorhombic, Pnma	Monoclinic, C2/M
Temperature (K)	?	298	298	?
a, b, c (Å)	6.6154, 12.0639, 6.0263	7.389 (3), 8.550 (2), 3.6488 (17)	8.899 (7), 3.634 (2), 11.398 (8)	7.3886, 8.5498, 3.6488
α, β, γ (°)	90, 90, 90	90, 98.96 (3), 90	90, 90, 90	90, 98.9600, 90
V (Å³)	?	227.69	368.6	?
Z	?	2	4	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	–	–	?
Specimen shape, size (mm)	× ×	?, ? × ? × ?	?, ? × ? × ?	× ×

Data collection
Diffractometer	?	?	?	?
Specimen mounting	–	?	?	–
Data collection mode	–	?	?	–
Data collection method	?	?	?	?
Absorption correction	?	–	–	?
No. of measured, independent and observed reflections	?, ?, ?	–	–	?, ?, ?
R_int	?	–	–	?
θ values (°)	θ_max = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	θ_max = ?

Refinement
R factors and goodness of fit	R[F² > 2σ(F²)] = ?, wR(F²) = ?, S = ?	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R[F² > 2σ(F²)] = ?, wR(F²) = ?, S = ?
No. of reflections/data points	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	–	–	?, ?

	(Mice07_castep_2)	(PAK04_phase_1)	(PAK04_phase_2)	(PAK04_phase_3)
Crystal data
Chemical formula	?	Al₄H₅₀S₇O₅₂	FeH₂O₅S	Al₂H₃₄O₂₉S₃
M_r	?	1214.72	169.92	648.14
Crystal system, space group	Orthorhombic, PNMA	Triclinic, P1	Monoclinic, C2/c	Triclinic, P1
Temperature (K)	?	298	298	298
a, b, c (Å)	8.8990, 3.6339, 11.3980	12.5882 (5), 13.0724 (5), 7.3353 (3)	7.1157 (9), 7.518 (1), 7.5988 (11)	7.42, 26.97, 6.062
α, β, γ (°)	90, 90, 90	108.162 (2), 70.536 (3), 112.658 (2)	90, 116.307 (6), 90	89.57, 97.34, 91.53
V (Å³)	?	1026.68 (8)	364.40 (5)	1202.7
Z	?	1	4	2
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	–	–	–
Specimen shape, size (mm)	× ×	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	–	?	?	?
Data collection mode	–	?	?	?
Data collection method	?	?	?	?
Absorption correction	?	–	–	–
No. of measured, independent and observed reflections	?, ?, ?	–	–	–
R_int	?	–	–	–
θ values (°)	θ_max = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R[F² > 2σ(F²)] = ?, wR(F²) = ?, S = ?	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND
No. of reflections/data points	?	?	?	?
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	–	–	–

	(3D)	(pak04_castep_1)	(alunogen_castep)
Crystal data
Chemical formula	?	?	?
M_r	?	?	?
Crystal system, space group	Triclinic, P1	Triclinic, P1	Triclinic, P1
Temperature (K)	?	?	?
a, b, c (Å)	12.5881, 13.0726, 7.3354	12.5881, 13.0726, 7.3354	7.4200, 26.9700, 6.0620
α, β, γ (°)	108.1620, 70.5360, 112.6580	108.1620, 70.5360, 112.6580	89.5700, 97.3400, 91.5300
V (Å³)	?	?	?
Z	?	?	?
Radiation type	?, λ = ? Å	?, λ = ? Å	?, λ = ? Å
µ (mm⁻¹)	?	?	?
Specimen shape, size (mm)	× ×	× ×	× ×

Data collection
Diffractometer	?	?	?
Specimen mounting	–	–	–
Data collection mode	–	–	–
Data collection method	?	?	?
Absorption correction	?	?	?
No. of measured, independent and observed reflections	?, ?, ?	?, ?, ?	?, ?, ?
R_int	?	?	?
θ values (°)	θ_max = ?	θ_max = ?	θ_max = ?

Refinement
R factors and goodness of fit	R[F² > 2σ(F²)] = ?, wR(F²) = ?, S = ?	R[F² > 2σ(F²)] = ?, wR(F²) = ?, S = ?	R[F² > 2σ(F²)] = ?, wR(F²) = ?, S = ?
No. of reflections/data points	?	?	?
No. of parameters	?	?	?
No. of restraints	?	?	?
Δρ_max, Δρ_min (e Å⁻³)	?, ?	?, ?	?, ?

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text