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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.

Supporting information

cif

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

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607ARZO20A_p_01sup2.hkl
Contains datablock ARZO20A_p_01

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607ARZO20A_p_01sup3.rtv
Contains datablock ARZO20A_p_01

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607MCMA136_p_01sup4.rtv
Contains datablock MCMA136_p_01

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607MCMA136_p_01sup5.hkl
Contains datablock MCMA136_p_01

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607MICE07_p_01sup6.rtv
Contains datablock MICE07_p_01

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607MICE07_p_01sup7.hkl
Contains datablock MICE07_p_01

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607PAK04_p_01sup8.rtv
Contains datablock PAK04_p_01

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768102003476/an0607PAK04_p_01sup9.hkl
Contains datablock PAK04_p_01

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768102003476/an0607sup10.pdf
Supplementary material

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768102003476/an0607sup11.pdf
Supplementary material

Computing details top

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
[Figure 10]
(ARZO20A_phase_1) top
Crystal data top
Cl2H8MgO4β = 111.007 (15)°
Mr = 167.20V = 337.20 Å3
Monoclinic, P21/cZ = 2
a = 5.9001 (9) Å? radiation, λ = ? Å
b = 7.2709 (7) ÅT = 298 K
c = 8.4199 (7) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Crystal data top
Cl2H8MgO4β = 111.007 (15)°
Mr = 167.20V = 337.20 Å3
Monoclinic, P21/cZ = 2
a = 5.9001 (9) Å? radiation, λ = ? Å
b = 7.2709 (7) ÅT = 298 K
c = 8.4199 (7) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mg10.00.00.00.007 (3)*
Cl20.3089 (16)0.2557 (16)0.079 (3)0.007 (3)*
O30.001 (3)0.000 (4)0.2406 (18)0.007 (3)*
O40.279 (3)0.214 (3)0.083 (4)0.007 (3)*
H50.08710.05970.32510.02*
H60.08970.06560.28520.02*
H70.39190.21610.16080.02*
H80.37910.2150.02080.02*
(ARZO20A_phase_2) top
Crystal data top
?V = ? Å3
Mr = ?Z = ?
Cubic, Fd3m? radiation, λ = ? Å
a = 5.43094 Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Crystal data top
?V = ? Å3
Mr = ?Z = ?
Cubic, Fd3m? radiation, λ = ? Å
a = 5.43094 Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Si10.1250.1250.1250.01*
(arzo20a_castep) top
Crystal data top
?β = 111.0070°
Mr = ?V = ? Å3
Monoclinic, P21/CZ = ?
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°
Mr = ?V = ? Å3
Monoclinic, P21/CZ = ?
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
xyzUiso*/Ueq
Cl20.308750.265430.077720.00000*
O30.006140.008360.249570.00000*
O40.274770.200820.066610.00000*
H50.109110.067740.345030.00000*
H60.102620.078030.293110.00000*
H70.384500.211250.186200.00000*
H80.380610.219170.000260.00000*
Mg10.000000.000000.000000.00000*
Bond lengths (Å) top
Cl2—Mg12.572O4—H80.985
O3—H50.985O4—Mg12.103
O3—H60.986Mg1—O4i2.103
O3—Mg12.090Mg1—O3i2.090
O4—H70.986Mg1—Cl2i2.572
Symmetry code: (i) x, y, z.
(MCMA136_phase_1) top
Crystal data top
C2H14Fe2N2O11V = 480.94 Å3
Mr = 353.72Z = 4
Orthorhombic, Cmcm? radiation, λ = ? Å
a = 6.6154 (6) ÅT = 298 K
b = 12.0639 (10) Å?, ? × ? × ? mm
c = 6.0263 (5) Å
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Crystal data top
C2H14Fe2N2O11V = 480.94 Å3
Mr = 353.72Z = 4
Orthorhombic, Cmcm? radiation, λ = ? Å
a = 6.6154 (6) ÅT = 298 K
b = 12.0639 (10) Å?, ? × ? × ? mm
c = 6.0263 (5) Å
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe0.00.00.00.0248 (8)*
N0.00.3465 (6)0.250.030 (3)*
C0.00.7874 (5)0.250.0288 (18)*
O10.00.6805 (4)0.250.0288 (18)*
O20.00.8395 (2)0.0638 (5)0.0288 (18)*
O30.1906 (4)0.0163 (4)0.250.0115 (17)*
H30.191520.097510.250.04*
H1a0.00.302730.382410.04*
H1b0.132130.384880.250.04*
(mcma136_castep) top
Crystal data top
?c = 6.0263 Å
Mr = ?V = ? Å3
Orthorhombic, CMCMZ = ?
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
Mr = ?V = ? Å3
Orthorhombic, CMCMZ = ?
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
xyzUiso*/Ueq
Fe10.000000.000000.000000.00000*
N20.000000.352000.250000.00000*
C30.000000.791740.250000.00000*
O40.000000.685790.250000.00000*
H80.000000.301870.390520.00000*
O50.000000.842950.059930.00000*
O60.180560.019480.250000.00000*
H70.264150.087440.250000.00000*
H90.127280.403260.250000.00000*
Bond lengths (Å) top
Fe1—O61.937N2—H91.045
Fe1—O6i1.937N2—H9iii1.045
Fe1—O6ii1.937C3—O41.278
Fe1—O6iii1.937C3—O51.301
Fe1—O5iv1.929C3—O5iii1.301
Fe1—O5v1.929O5—Fe1vi1.929
N2—H81.041O6—Fe1vii1.937
N2—H8iii1.041O6—H70.989
Symmetry codes: (i) x, y, z; (ii) x, y, z1/2; (iii) x, y, z+1/2; (iv) x, y1, z; (v) x, y+1, z; (vi) x, y+1, z; (vii) x, y, z+1/2.
(MICE07_phase_1) top
Crystal data top
Cl2H4MgO2β = 98.96 (3)°
Mr = 131.20V = 227.69 Å3
Monoclinic, C2/mZ = 2
a = 7.389 (3) Å? radiation, λ = ? Å
b = 8.550 (2) ÅT = 298 K
c = 3.6488 (17) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Crystal data top
Cl2H4MgO2β = 98.96 (3)°
Mr = 131.20V = 227.69 Å3
Monoclinic, C2/mZ = 2
a = 7.389 (3) Å? radiation, λ = ? Å
b = 8.550 (2) ÅT = 298 K
c = 3.6488 (17) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mg10.00.00.00.002*
Cl20.2441 (9)0.00.5703 (15)0.002*
O30.00.2363 (12)0.00.002*
H40.0710.30130.13040.02*
(MICE07_phase_2) top
Crystal data top
Cl2H2MgOV = 368.6 Å3
Mr = 113.20Z = 4
Orthorhombic, Pnma? radiation, λ = ? Å
a = 8.899 (7) ÅT = 298 K
b = 3.634 (2) Å?, ? × ? × ? mm
c = 11.398 (8) Å
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Crystal data top
Cl2H2MgOV = 368.6 Å3
Mr = 113.20Z = 4
Orthorhombic, Pnma? radiation, λ = ? Å
a = 8.899 (7) ÅT = 298 K
b = 3.634 (2) Å?, ? × ? × ? mm
c = 11.398 (8) Å
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mg10.1782 (14)0.250.0192 (11)0.003*
Cl20.3139 (12)0.250.0847 (9)0.003*
Cl30.0332 (11)0.750.1227 (8)0.003*
O40.322 (3)0.250.1558 (17)0.003*
(mice07_castep_1) top
Crystal data top
?β = 98.9600°
Mr = ?V = ? Å3
Monoclinic, C2/MZ = ?
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°
Mr = ?V = ? Å3
Monoclinic, C2/MZ = ?
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
xyzUiso*/Ueq
H40.087000.308120.156900.00000*
Mg10.000000.000000.000000.00000*
Cl20.243680.000000.577590.00000*
O30.000000.239710.000000.00000*
Bond lengths (Å) top
H4—O30.984Mg1—O32.049
Mg1—Cl2i2.546Mg1—O3iv2.049
Mg1—Cl2ii2.546Cl2—Mg1v2.546
Mg1—Cl2iii2.550O3—H4iii0.984
Symmetry codes: (i) x, y, z1; (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
Mr = ?V = ? Å3
Orthorhombic, PNMAZ = ?
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
Mr = ?V = ? Å3
Orthorhombic, PNMAZ = ?
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
xyzUiso*/Ueq
H50.383650.460430.212070.00000*
Mg10.191810.250000.033240.00000*
O40.334390.250000.175300.00000*
Cl20.318260.250000.060720.00000*
Cl30.019650.750000.130090.00000*
Bond lengths (Å) top
H5—O40.976O4—H5iv0.976
Mg1—Cl2i2.391Cl2—Mg1iii2.391
Mg1—Cl3ii2.647Cl3—Mg1v2.647
Mg1—Cl3iii2.621Cl3—Mg1i2.621
Mg1—O42.057
Symmetry codes: (i) x, y+1, z; (ii) x, y1/2, z; (iii) x, y1, z; (iv) x, y+1/2, z; (v) x, y+1/2, z.
(PAK04_phase_1) top
Crystal data top
Al4H50S7O52β = 70.536 (3)°
Mr = 1214.72γ = 112.658 (2)°
Triclinic, P1V = 1026.68 (8) Å3
a = 12.5882 (5) ÅZ = 1
b = 13.0724 (5) Å? radiation, λ = ? Å
c = 7.3353 (3) ÅT = 298 K
α = 108.162 (2)°?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Crystal data top
Al4H50S7O52β = 70.536 (3)°
Mr = 1214.72γ = 112.658 (2)°
Triclinic, P1V = 1026.68 (8) Å3
a = 12.5882 (5) ÅZ = 1
b = 13.0724 (5) Å? radiation, λ = ? Å
c = 7.3353 (3) ÅT = 298 K
α = 108.162 (2)°?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Al10.0735 (9)0.8501 (7)0.0662 (13)0.002 (3)*
Al20.5032 (8)0.7191 (7)0.3567 (15)0.002 (3)*
S30.7757 (7)0.4492 (6)0.0154 (11)0.030 (3)*
S40.2345 (7)0.2951 (7)0.3200 (10)0.030 (3)*
S50.8270 (7)0.0936 (7)0.3581 (12)0.030 (3)*
S60.50.00.00.037 (7)*
O70.393 (3)0.025 (4)0.138 (5)0.030 (10)*0.5
O80.567 (3)0.090 (3)0.114 (5)0.030 (10)*0.5
O90.575 (3)0.005 (4)0.113 (5)0.030 (10)*0.5
O100.465 (4)0.1103 (19)0.137 (5)0.030 (10)*0.5
O110.6750 (11)0.4899 (13)0.056 (3)0.038 (3)*
O120.8765 (11)0.5435 (10)0.077 (3)0.038 (3)*
O130.7395 (15)0.3615 (11)0.129 (2)0.038 (3)*
O140.8114 (17)0.4021 (15)0.1970 (13)0.038 (3)*
O150.2293 (15)0.2131 (12)0.1310 (15)0.038 (3)*
O160.3579 (9)0.3686 (12)0.311 (2)0.038 (3)*
O170.1581 (14)0.3635 (14)0.353 (3)0.038 (3)*
O180.1944 (15)0.2353 (13)0.4823 (19)0.038 (3)*
O190.8809 (12)0.0755 (11)0.1447 (12)0.038 (3)*
O200.6988 (8)0.0676 (16)0.386 (3)0.038 (3)*
O210.8466 (15)0.0149 (13)0.441 (2)0.038 (3)*
O220.8804 (15)0.2103 (9)0.456 (2)0.038 (3)*
O230.2238 (12)0.8351 (16)0.010 (3)0.050 (3)*
O240.0830 (10)0.8558 (17)0.122 (3)0.050 (3)*
O250.021 (2)0.2914 (11)0.106 (2)0.050 (3)*
O260.5516 (15)0.7754 (14)0.1204 (18)0.050 (3)*
O270.4394 (15)0.5706 (10)0.217 (2)0.050 (3)*
O280.1219 (17)0.0087 (10)0.233 (2)0.050 (3)*
O290.6537 (11)0.6943 (15)0.286 (2)0.050 (3)*
O300.0192 (16)0.7749 (14)0.282 (2)0.050 (3)*
O310.955 (2)0.532 (2)0.341 (3)0.067 (11)*
O320.4613 (18)0.6640 (16)0.5893 (19)0.050 (3)*
O330.3553 (11)0.7434 (15)0.426 (3)0.050 (3)*
O340.5704 (14)0.8678 (11)0.495 (2)0.050 (3)*
H23a0.279910.898940.058580.055*
H23b0.238590.76040.038220.055*
H24a0.131460.830670.02650.055*
H24b0.10690.910370.22810.055*
H25a0.035310.651420.036930.055*
H25b0.048720.739430.225540.055*
H26a0.509580.821820.116780.055*
H26b0.629820.7780.027830.055*
H27a0.397520.547830.11870.055*
H27b0.409560.498990.257440.055*
H28a0.159131.065980.197490.055*
H28b0.134580.989330.348990.055*
H29a0.661490.622090.20930.055*
H29b0.707230.718960.372810.055*
H30a0.063090.770480.368330.055*
H30b0.050690.780910.384660.055*
H31a0.922830.534410.251330.076*
H31b1.04650.557640.286920.076*
H31c0.013250.5680.454660.076*
H32a0.391160.650060.687030.055*
H32b0.52330.648740.619580.055*
H33a0.298560.695040.350250.055*
H33b0.336260.810420.491390.055*
H34a0.534680.879240.632750.055*
H34b0.616140.938540.452880.055*
(PAK04_phase_2) top
Crystal data top
FeH2O5Sβ = 116.307 (6)°
Mr = 169.92V = 364.40 (5) Å3
Monoclinic, C2/cZ = 4
a = 7.1157 (9) Å? radiation, λ = ? Å
b = 7.518 (1) ÅT = 298 K
c = 7.5988 (11) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Crystal data top
FeH2O5Sβ = 116.307 (6)°
Mr = 169.92V = 364.40 (5) Å3
Monoclinic, C2/cZ = 4
a = 7.1157 (9) Å? radiation, λ = ? Å
b = 7.518 (1) ÅT = 298 K
c = 7.5988 (11) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe0.250.250.00.01*
S0.00.103810.250.02*
O10.00.601070.250.03*
O20.186850.008210.34990.03*
O30.02890.216110.105830.03*
H0.047460.51660.18710.04*
(PAK04_phase_3) top
Crystal data top
Al2H34O29S3β = 97.34°
Mr = 648.14γ = 91.53°
Triclinic, P1V = 1202.7 Å3
a = 7.42 ÅZ = 2
b = 26.97 Å? radiation, λ = ? Å
c = 6.062 ÅT = 298 K
α = 89.57°?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Crystal data top
Al2H34O29S3β = 97.34°
Mr = 648.14γ = 91.53°
Triclinic, P1V = 1202.7 Å3
a = 7.42 ÅZ = 2
b = 26.97 Å? radiation, λ = ? Å
c = 6.062 ÅT = 298 K
α = 89.57°?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S10.23270.9390.48130.01*
S20.24240.56070.48590.01*
S30.63340.7470.4740.01*
Al10.28030.09860.00120.01*
Al20.73670.59950.00290.01*
O10.3740.90430.4480.02*
O20.6970.02580.340.02*
O30.9280.08860.4570.02*
O40.1750.96560.2710.02*
O50.6930.47380.3360.02*
O60.3910.59550.4470.02*
O70.9080.41140.4460.02*
O80.1740.53360.2790.02*
O90.2320.28140.3870.02*
O100.6040.72680.2490.02*
O110.7030.79810.4660.02*
O120.5430.25280.4370.02*
O130.8120.84150.1130.02*
O140.3340.12540.2890.02*
O150.2740.03790.1120.02*
O160.7710.93040.2850.02*
O170.4820.88290.0530.02*
O180.0460.07740.0620.02*
O190.8280.66030.1280.02*
O200.3030.37250.2820.02*
O210.0270.41790.0470.02*
O220.7770.56960.2870.02*
O230.4970.61450.0520.02*
O240.3610.46220.1210.02*
O250.7090.32490.2010.02*
O260.6110.21010.0430.02*
O270.0020.21640.1010.02*
O280.1520.69650.2290.02*
O290.1480.7970.4340.02*
H13a0.7720.82550.2430.04*
H13b0.8820.81970.0320.04*
H14a0.440.11460.3850.04*
H14b0.320.1540.3810.04*
H15a0.2320.00760.1790.04*
H15b0.3990.03430.1790.04*
H16a0.7440.9650.3050.04*
H16b0.8820.92330.380.04*
H17a0.4430.89060.1950.04*
H17b0.4480.84860.0180.04*
H18a0.0030.08150.2050.04*
H18b0.0340.06180.0580.04*
H19a0.7460.68470.1720.04*
H19b0.950.67390.1660.04*
H20a0.4110.38380.3770.04*
H20b0.2760.33840.3210.04*
H21a0.0160.41560.1910.04*
H21b0.0460.43550.0710.04*
H22a0.7460.53470.3050.04*
H22b0.890.57640.3830.04*
H23a0.4580.60760.1960.04*
H23b0.4210.63690.0420.04*
H24a0.4830.46640.20.04*
H24b0.2930.48830.1790.04*
H25a0.6510.29960.2840.04*
H25b0.7540.3180.0610.04*
H26a0.5370.23180.0570.04*
H26b0.5870.22510.1810.04*
H27a0.080.23850.1960.04*
H27b0.130.21430.0810.04*
H28a0.190.69060.3860.04*
H28b0.1510.7360.2950.04*
H29a0.2580.77920.480.04*
H29b0.1020.79290.5760.04*
(3D) top
Crystal data top
?β = 70.5360°
Mr = ?γ = 112.6580°
Triclinic, P1V = ? Å3
a = 12.5881 ÅZ = ?
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°
Mr = ?γ = 112.6580°
Triclinic, P1V = ? Å3
a = 12.5881 ÅZ = ?
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
xyzUiso*/UeqOcc. (<1)
Al10.070160.850410.071000.00000*
Al20.507720.721170.356060.00000*
S30.772300.444760.010440.00000*
S40.238250.301470.320790.00000*
S50.824640.093010.356500.00000*
O70.393160.015450.146780.00000*0.50
O80.551870.095500.118210.00000*0.50
O90.589530.004530.067800.00000*0.50
O100.459590.109190.152240.00000*0.50
O110.675040.492290.053720.00000*
O120.877870.537600.070190.00000*
O130.733250.356110.125070.00000*
O140.808040.397920.204640.00000*
O150.233080.211690.135020.00000*
O160.361920.377250.311700.00000*
O170.158440.365280.344480.00000*
O180.199750.244100.489470.00000*
O190.874230.077220.137730.00000*
O200.695470.071210.403800.00000*
O210.849640.008890.418660.00000*
O220.883590.210190.451030.00000*
O230.215810.835710.036160.00000*
O240.082270.857590.121820.00000*
O250.023900.709670.096990.00000*
O260.554110.779320.127940.00000*
O270.445760.575560.213660.00000*
O280.117230.006410.237810.00000*
O290.652490.692500.285020.00000*
O300.012790.782910.287460.00000*
O310.960490.539630.342420.00000*
O320.466040.662750.585440.00000*
O330.358720.740120.424880.00000*
O340.569110.865630.497160.00000*
H350.279910.901330.035670.00000*
H360.236950.764540.025080.00000*
H370.131460.827660.024840.00000*
H380.109990.916820.233280.00000*
H390.038240.642210.047310.00000*
H400.031300.706680.236010.00000*
H410.532810.842920.120290.00000*
H420.630590.778160.029670.00000*
H430.407200.557860.103150.00000*
H440.413880.505070.267490.00000*
H450.161411.065960.193530.00000*
H460.133470.998490.364830.00000*
H470.650660.618760.199180.00000*
H480.709540.723080.372000.00000*
H490.070940.773220.370310.00000*
H500.061680.785770.373340.00000*
H510.926360.533980.227230.00000*
H521.050730.571650.305800.00000*
H530.916110.581760.472100.00000*
H540.391060.658360.691920.00000*
H550.525200.650060.634320.00000*
H560.296210.690340.353650.00000*
H570.343070.814370.492630.00000*
H580.551890.888670.642840.00000*
H590.612480.935770.444630.00000*
S60.500000.000000.000000.00000*0.50
Bond lengths (Å) top
Al1—O19i1.846O23—H350.924
Al1—O231.842O23—H360.994
Al1—O241.863O24—H370.988
Al1—O251.866O24—H381.007
Al1—O28ii1.885O25—H391.001
Al1—O301.855O25—H400.982
Al2—O261.876O26—H410.989
Al2—O271.866O26—H420.994
Al2—O291.872O27—H431.003
Al2—O321.896O27—H441.001
Al2—O331.866O28—Al1iv1.885
Al2—O341.851O28—H45iv0.988
S3—O111.480O28—H46iv0.997
S3—O121.498O29—H470.970
S3—O131.478O29—H481.004
S3—O141.484O30—H491.007
S4—O151.497O30—H501.001
S4—O161.481O31—H511.040
S4—O171.475O31—H521.019
S4—O181.492O31—H531.038
S5—O191.494O32—H541.000
S5—O201.474O32—H551.010
S5—O211.480O33—H560.992
S5—O221.477O33—H571.005
O7—S61.455O34—H580.987
O7—O9iii1.483O34—H590.991
O8—S61.551H45—O28ii0.988
O9—S61.402H46—O28ii0.997
O9—O7iii1.483S6—O7iii1.455
O9—O10iii1.690S6—O8iii1.551
O10—S61.539S6—O9iii1.402
O10—O9iii1.690S6—O10iii1.539
O19—Al1i1.846
Symmetry codes: (i) x+1, y+1, z; (ii) x, y+1, z; (iii) x+1, y, z; (iv) x, y1, z.
(pak04_castep_1) top
Crystal data top
?β = 70.5360°
Mr = ?γ = 112.6580°
Triclinic, P1V = ? Å3
a = 12.5881 ÅZ = ?
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°
Mr = ?γ = 112.6580°
Triclinic, P1V = ? Å3
a = 12.5881 ÅZ = ?
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
xyzUiso*/UeqOcc. (<1)
Al10.070160.850410.071000.00000*
Al20.507720.721170.356060.00000*
S30.772300.444760.010440.00000*
S40.238250.301470.320790.00000*
S50.824640.093010.356500.00000*
O70.393160.015450.146780.00000*0.50
O80.551870.095500.118210.00000*0.50
O90.589530.004530.067800.00000*0.50
O100.459590.109190.152240.00000*0.50
O110.675040.492290.053720.00000*
O120.877870.537600.070190.00000*
O130.733250.356110.125070.00000*
O140.808040.397920.204640.00000*
O150.233080.211690.135020.00000*
O160.361920.377250.311700.00000*
O170.158440.365280.344480.00000*
O180.199750.244100.489470.00000*
O190.874230.077220.137730.00000*
O200.695470.071210.403800.00000*
O210.849640.008890.418660.00000*
O220.883590.210190.451030.00000*
O230.215810.835710.036160.00000*
O240.082270.857590.121820.00000*
O250.023900.709670.096990.00000*
O260.554110.779320.127940.00000*
O270.445760.575560.213660.00000*
O280.117230.006410.237810.00000*
O290.652490.692500.285020.00000*
O300.012790.782910.287460.00000*
O310.960490.539630.342420.00000*
O320.466040.662750.585440.00000*
O330.358720.740120.424880.00000*
O340.569110.865630.497160.00000*
H350.279910.901330.035670.00000*
H360.236950.764540.025080.00000*
H370.131460.827660.024840.00000*
H380.109990.916820.233280.00000*
H390.038240.642210.047310.00000*
H400.031300.706680.236010.00000*
H410.532810.842920.120290.00000*
H420.630590.778160.029670.00000*
H430.407200.557860.103150.00000*
H440.413880.505070.267490.00000*
H450.161411.065960.193530.00000*
H460.133470.998490.364830.00000*
H470.650660.618760.199180.00000*
H480.709540.723080.372000.00000*
H490.070940.773220.370310.00000*
H500.061680.785770.373340.00000*
H510.926360.533980.227230.00000*
H521.050730.571650.305800.00000*
H530.916110.581760.472100.00000*
H540.391060.658360.691920.00000*
H550.525200.650060.634320.00000*
H560.296210.690340.353650.00000*
H570.343070.814370.492630.00000*
H580.551890.888670.642840.00000*
H590.612480.935770.444630.00000*
S60.500000.000000.000000.00000*0.50
Bond lengths (Å) top
Al1—O19i1.846O23—H350.924
Al1—O231.842O23—H360.994
Al1—O241.863O24—H370.988
Al1—O251.866O24—H381.007
Al1—O28ii1.885O25—H391.001
Al1—O301.855O25—H400.982
Al2—O261.876O26—H410.989
Al2—O271.866O26—H420.994
Al2—O291.872O27—H431.003
Al2—O321.896O27—H441.001
Al2—O331.866O28—Al1iv1.885
Al2—O341.851O28—H45iv0.988
S3—O111.480O28—H46iv0.997
S3—O121.498O29—H470.970
S3—O131.478O29—H481.004
S3—O141.484O30—H491.007
S4—O151.497O30—H501.001
S4—O161.481O31—H511.040
S4—O171.475O31—H521.019
S4—O181.492O31—H531.038
S5—O191.494O32—H541.000
S5—O201.474O32—H551.010
S5—O211.480O33—H560.992
S5—O221.477O33—H571.005
O7—S61.455O34—H580.987
O7—O9iii1.483O34—H590.991
O8—S61.551H45—O28ii0.988
O9—S61.402H46—O28ii0.997
O9—O7iii1.483S6—O7iii1.455
O9—O10iii1.690S6—O8iii1.551
O10—S61.539S6—O9iii1.402
O10—O9iii1.690S6—O10iii1.539
O19—Al1i1.846
Symmetry codes: (i) x+1, y+1, z; (ii) x, y+1, z; (iii) x+1, y, z; (iv) x, y1, z.
(alunogen_castep) top
Crystal data top
?β = 97.3400°
Mr = ?γ = 91.5300°
Triclinic, P1V = ? Å3
a = 7.4200 ÅZ = ?
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°
Mr = ?γ = 91.5300°
Triclinic, P1V = ? Å3
a = 7.4200 ÅZ = ?
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
xyzUiso*/Ueq
S10.231080.938190.478670.00000*
S20.236990.562620.479690.00000*
S30.644950.747120.485280.00000*
Al40.278620.098170.002830.00000*
Al50.732140.598250.000030.00000*
O60.373910.902220.450090.00000*
O70.699710.025440.346530.00000*
O80.931580.088470.454710.00000*
O90.179340.964080.263320.00000*
O100.686660.473370.350250.00000*
O110.376170.601780.447120.00000*
O120.925830.413590.452280.00000*
O130.180820.536650.265010.00000*
O140.214780.283480.387280.00000*
O150.599640.728480.254730.00000*
O160.713330.799370.476290.00000*
O170.523600.253480.405290.00000*
O180.814480.842350.112270.00000*
O190.338690.124670.284940.00000*
O200.373480.037820.114630.00000*
O210.768560.930140.279730.00000*
O220.485880.882530.055630.00000*
O230.047730.077850.064940.00000*
O240.816610.660230.113980.00000*
O250.315380.373630.283580.00000*
O260.034620.418270.053140.00000*
O270.773380.568650.281580.00000*
O280.500040.612910.053490.00000*
O290.358710.463180.116260.00000*
O300.708600.325720.156310.00000*
O310.603760.210530.031690.00000*
O320.007460.209770.117320.00000*
O330.136190.696650.243740.00000*
O340.145070.785830.413400.00000*
H350.776310.824900.244360.00000*
H360.897630.821030.034700.00000*
H370.448110.112120.381920.00000*
H380.305520.156420.352930.00000*
H390.296460.010770.172110.00000*
H400.500020.034900.191910.00000*
H410.744250.965800.305290.00000*
H420.878930.902590.383540.00000*
H430.442150.891690.198580.00000*
H440.445660.846970.018650.00000*
H450.000520.081060.210970.00000*
H460.045180.062920.051110.00000*
H470.731170.684500.163720.00000*
H480.945950.672990.163570.00000*
H490.423860.384260.387710.00000*
H500.275160.338820.320560.00000*
H510.014210.414510.199510.00000*
H520.052990.435450.059910.00000*
H530.744380.532700.303060.00000*
H540.884100.577850.388260.00000*
H550.456400.606780.200090.00000*
H560.417810.637730.037820.00000*
H570.485640.466640.192550.00000*
H580.284550.489420.174330.00000*
H590.644510.300920.239370.00000*
H600.762300.309190.037040.00000*
H610.536910.231700.085030.00000*
H620.559210.221220.171190.00000*
H630.048480.240350.185330.00000*
H640.138510.213990.070950.00000*
H650.202220.675320.355390.00000*
H660.128810.730370.313720.00000*
H670.270520.784890.486550.00000*
H680.071800.799850.519140.00000*
Bond lengths (Å) top
S1—O61.483O20—H391.003
S1—O7i1.483O20—H400.999
S1—O8i1.487O21—Al4ii1.869
S1—O91.487O21—H411.000
S2—O10i1.480O21—H421.230
S2—O111.487O22—Al4ii1.886
S2—O12i1.488O22—H430.998
S2—O131.489O22—H441.015
S3—O14i1.481O23—H451.002
S3—O151.483O23—H460.999
S3—O161.488O24—H470.998
S3—O17i1.488O24—H481.020
Al4—O18ii1.859O25—Al5ii1.869
Al4—O191.855O25—H490.995
Al4—O201.878O25—H501.010
Al4—O21ii1.869O26—Al5ii1.866
Al4—O22ii1.886O26—H511.004
Al4—O231.868O26—H521.002
Al5—O241.875O27—H530.999
Al5—O25ii1.869O27—H541.005
Al5—O26ii1.866O28—H550.995
Al5—O271.872O28—H561.028
Al5—O281.846O29—Al5ii1.879
Al5—O29ii1.879O29—H570.997
O7—S1i1.483O29—H581.001
O8—S1i1.487O30—H590.983
O10—S2i1.480O30—H600.984
O12—S2i1.488O31—H610.996
O14—S3i1.481O31—H620.994
O17—S3i1.488O32—H630.983
O18—Al4ii1.859O32—H640.986
O18—H350.994O33—H650.976
O18—H361.015O33—H661.012
O19—H371.005O34—H670.979
O19—H381.003O34—H680.976
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 formulaCl2H8MgO4??C2H14Fe2N2O11
Mr167.20??353.72
Crystal system, space groupMonoclinic, P21/cCubic, Fd3mMonoclinic, P21/COrthorhombic, Cmcm
Temperature (K)298??298
a, b, c (Å)5.9001 (9), 7.2709 (7), 8.4199 (7)5.43094, 5.43094, 5.430945.9001, 7.2709, 8.41996.6154 (6), 12.0639 (10), 6.0263 (5)
α, β, γ (°)90, 111.007 (15), 9090, 90, 9090, 111.0070, 9090, 90, 90
V3)337.20??480.94
Z2??4
Radiation type?, λ = ? Å?, λ = ? Å?, λ = ? Å?, λ = ? Å
µ (mm1)?
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ? × × ?, ? × ? × ?
Data collection
Diffractometer????
Specimen mounting???
Data collection mode???
Data collection method????
Absorption correction?
No. of measured, independent and
observed reflections
?, ?, ?
Rint?
θ values (°)2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?θmax = ?2θmin = ? 2θmax = ? 2θstep = ?
Refinement
R factors and goodness of fitRp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUNDRp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUNDR[F2 > 2σ(F2)] = ?, wR(F2) = ?, S = ?Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND
No. of reflections/data points????
No. of parameters????
No. of restraints????
Δρmax, Δρmin (e Å3)?, ?


(mcma136_castep)(MICE07_phase_1)(MICE07_phase_2)(mice07_castep_1)
Crystal data
Chemical formula?Cl2H4MgO2Cl2H2MgO?
Mr?131.20113.20?
Crystal system, space groupOrthorhombic, CMCMMonoclinic, C2/mOrthorhombic, PnmaMonoclinic, C2/M
Temperature (K)?298298?
a, b, c (Å)6.6154, 12.0639, 6.02637.389 (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, 9090, 98.96 (3), 9090, 90, 9090, 98.9600, 90
V3)?227.69368.6?
Z?24?
Radiation type?, λ = ? Å?, λ = ? Å?, λ = ? Å?, λ = ? Å
µ (mm1)??
Specimen shape, size (mm) × × ?, ? × ? × ??, ? × ? × ? × ×
Data collection
Diffractometer????
Specimen mounting??
Data collection mode??
Data collection method????
Absorption correction??
No. of measured, independent and
observed reflections
?, ?, ? ?, ?, ?
Rint??
θ values (°)θmax = ?2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?θmax = ?
Refinement
R factors and goodness of fitR[F2 > 2σ(F2)] = ?, wR(F2) = ?, S = ?Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUNDRp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUNDR[F2 > 2σ(F2)] = ?, wR(F2) = ?, S = ?
No. of reflections/data points????
No. of parameters????
No. of restraints????
Δρmax, Δρmin (e Å3)?, ??, ?


(Mice07_castep_2)(PAK04_phase_1)(PAK04_phase_2)(PAK04_phase_3)
Crystal data
Chemical formula?Al4H50S7O52FeH2O5SAl2H34O29S3
Mr?1214.72169.92648.14
Crystal system, space groupOrthorhombic, PNMATriclinic, P1Monoclinic, C2/cTriclinic, P1
Temperature (K)?298298298
a, b, c (Å)8.8990, 3.6339, 11.398012.5882 (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, 90108.162 (2), 70.536 (3), 112.658 (2)90, 116.307 (6), 9089.57, 97.34, 91.53
V3)?1026.68 (8)364.40 (5)1202.7
Z?142
Radiation type?, λ = ? Å?, λ = ? Å?, λ = ? Å?, λ = ? Å
µ (mm1)?
Specimen shape, size (mm) × × ?, ? × ? × ??, ? × ? × ??, ? × ? × ?
Data collection
Diffractometer????
Specimen mounting???
Data collection mode???
Data collection method????
Absorption correction?
No. of measured, independent and
observed reflections
?, ?, ?
Rint?
θ values (°)θmax = ?2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?
Refinement
R factors and goodness of fitR[F2 > 2σ(F2)] = ?, wR(F2) = ?, S = ?Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUNDRp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUNDRp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND
No. of reflections/data points????
No. of parameters????
No. of restraints????
Δρmax, Δρmin (e Å3)?, ?


(3D)(pak04_castep_1)(alunogen_castep)
Crystal data
Chemical formula???
Mr???
Crystal system, space groupTriclinic, P1Triclinic, P1Triclinic, P1
Temperature (K)???
a, b, c (Å)12.5881, 13.0726, 7.335412.5881, 13.0726, 7.33547.4200, 26.9700, 6.0620
α, β, γ (°)108.1620, 70.5360, 112.6580108.1620, 70.5360, 112.658089.5700, 97.3400, 91.5300
V3)???
Z???
Radiation type?, λ = ? Å?, λ = ? Å?, λ = ? Å
µ (mm1)???
Specimen shape, size (mm) × × × × × ×
Data collection
Diffractometer???
Specimen mounting
Data collection mode
Data collection method???
Absorption correction???
No. of measured, independent and
observed reflections
?, ?, ? ?, ?, ? ?, ?, ?
Rint???
θ values (°)θmax = ?θmax = ?θmax = ?
Refinement
R factors and goodness of fitR[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???
Δρmax, Δρmin (e Å3)?, ??, ??, ?

 

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