research papers
Hydrogen conformations in crystalline H2SO4·8H2O and H2SO4·6.5H2O have been studied using a system developed by Hirsch [(2003), Z. Anorg. Allg. Chem. 629, 666-672]. New H-atom coordinates, as estimated from DFT calculations, are given for these structures.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768104000540/na5005sup1.cif |
Computing details top
For all compounds, program(s) used to refine structure: (Jana2000; Petricek and Dusek, 2000); software used to prepare material for publication: (Jana2000; Petricek and Dusek, 2000).
(I) top
Crystal data top
SO4·2(H5O2)·4(H2O) | β = 116.2165° |
Mr = 242.20 | V = 1195.7 (13) Å3 |
Monoclinic, Cc | Z = 4 |
a = 10.560 (4) Å | Dx = 0 Mg m−3 |
b = 10.560 (4) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 11.952 (11) Å | × × mm |
Crystal data top
SO4·2(H5O2)·4(H2O) | β = 116.2165° |
Mr = 242.20 | V = 1195.7 (13) Å3 |
Monoclinic, Cc | Z = 4 |
a = 10.560 (4) Å | Mo Kα radiation |
b = 10.560 (4) Å | × × mm |
c = 11.952 (11) Å |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
S1a | 0 | 0.125 | 0 | 0.01950 (6) | |
O1a | 0.07426 (9) | 0.14626 (9) | −0.07806 (8) | 0.0287 (3) | |
O1b | 0.01777 (9) | 0.23829 (9) | 0.07806 (8) | 0.0287 (3) | |
O1c | −0.15232 (9) | 0.10374 (9) | −0.07806 (8) | 0.0287 (3) | |
O1d | 0.06029 (9) | 0.01171 (9) | 0.07806 (8) | 0.0287 (3) | |
O2a | 0.32917 (8) | −0.00558 (7) | 0.26498 (8) | 0.0256 (3) | |
O2b | 0.23693 (8) | 0.57168 (7) | 0.23502 (8) | 0.0256 (3) | |
O2c | 0.43581 (8) | 0.75558 (7) | 0.26498 (8) | 0.0256 (3) | |
O2d | −0.00190 (8) | 0.67832 (7) | 0.23502 (8) | 0.0256 (3) | |
O3a | 0.27905 (10) | 0.01940 (10) | 0.46276 (8) | 0.0283 (3) | |
O3b | 0.16302 (10) | 0.42267 (10) | 0.03724 (8) | 0.0283 (3) | |
O3c | 0.18371 (10) | 0.23060 (10) | 0.46276 (8) | 0.0283 (3) | |
O3d | 0.37422 (10) | 0.32733 (10) | 0.03724 (8) | 0.0283 (3) | |
H2aA | 0.3916 | 0.0593 | 0.2541 | 0.00287 (3)* | |
H2aB | 0.2339 | 0.0025 | 0.1934 | 0.00287 (3)* | |
H2bA | 0.2807 | 0.5121 | 0.3064 | 0.00287 (3)* | |
H2bB | 0.3073 | 0.6396 | 0.2461 | 0.00287 (3)* | |
H2cA | 0.3957 | 0.8420 | 0.2621 | 0.00287 (3)* | |
H2cB | 0.4613 | 0.7497 | 0.1942 | 0.00287 (3)* | |
H2dA | 0.0277 | 0.7387 | 0.3061 | 0.00287 (3)* | |
H2dB | 0.0858 | 0.6396 | 0.2377 | 0.00287 (3)* | |
H3aA | 0.2308 | 0.1251 | 0.4621 | 0.00287 (3)* | |
H3aB | 0.2049 | −0.0466 | 0.4491 | 0.00287 (3)* | |
H3aC | 0.3059 | 0.0113 | 0.3915 | 0.00287 (3)* | |
H3bA | 0.1903 | 0.4856 | 0.1081 | 0.00287 (3)* | |
H3bB | 0.1039 | 0.3553 | 0.0507 | 0.00287 (3)* | |
H3bC | 0.2693 | 0.3745 | 0.0376 | 0.00287 (3)* | |
H3cA | 0.2450 | 0.2960 | 0.4494 | 0.00287 (3)* | |
H3cB | 0.0857 | 0.2401 | 0.3915 | 0.00287 (3)* | |
H3dA | 0.4466 | 0.3951 | 0.0506 | 0.00287 (3)* | |
H3dB | 0.4192 | 0.2651 | 0.1087 | 0.00287 (3)* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
S1a | 0.01888 (6) | 0.01800 (7) | 0.02250 (10) | 0.00000 (6) | 0.00994 (4) | 0 |
O1a | 0.0389 (4) | 0.0239 (4) | 0.0333 (4) | 0.0074 (3) | 0.0251 (4) | 0.0054 (4) |
O1b | 0.0301 (4) | 0.0290 (4) | 0.0333 (4) | 0.0101 (3) | 0.0196 (4) | 0.0115 (4) |
O1c | 0.0207 (4) | 0.0239 (4) | 0.0333 (4) | 0.0026 (3) | 0.0044 (4) | −0.0054 (4) |
O1d | 0.0215 (4) | 0.0290 (4) | 0.0333 (4) | −0.0001 (3) | 0.0098 (4) | −0.0115 (4) |
O2a | 0.0239 (3) | 0.0261 (3) | 0.0269 (4) | −0.0001 (3) | 0.0112 (3) | −0.0016 (2) |
O2b | 0.0250 (3) | 0.0239 (3) | 0.0269 (4) | 0.0002 (3) | 0.0105 (3) | −0.0007 (2) |
O2c | 0.0250 (3) | 0.0261 (3) | 0.0269 (4) | 0.0012 (3) | 0.0125 (3) | 0.0016 (2) |
O2d | 0.0275 (3) | 0.0239 (3) | 0.0269 (4) | 0.0009 (3) | 0.0133 (3) | 0.0007 (2) |
O3a | 0.0302 (4) | 0.0282 (4) | 0.0305 (4) | 0.0028 (3) | 0.0171 (3) | −0.0013 (3) |
O3b | 0.0275 (4) | 0.0261 (4) | 0.0305 (4) | 0.0051 (3) | 0.0123 (3) | 0.0040 (3) |
O3c | 0.0238 (4) | 0.0282 (4) | 0.0305 (4) | 0.0040 (3) | 0.0099 (3) | 0.0013 (3) |
O3d | 0.0297 (4) | 0.0261 (4) | 0.0305 (4) | 0.0016 (3) | 0.0147 (3) | −0.0040 (3) |
(II) top
Crystal data top
SO4·2(H3O)·6(H2O) | β = 116.2165° |
Mr = 242.20 | V = 1195.7 (13) Å3 |
Monoclinic, Cc | Z = 4 |
a = 10.560 (4) Å | Dx = 0 Mg m−3 |
b = 10.560 (4) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 11.952 (11) Å | × × mm |
Crystal data top
SO4·2(H3O)·6(H2O) | β = 116.2165° |
Mr = 242.20 | V = 1195.7 (13) Å3 |
Monoclinic, Cc | Z = 4 |
a = 10.560 (4) Å | Mo Kα radiation |
b = 10.560 (4) Å | × × mm |
c = 11.952 (11) Å |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
S1a | 0 | 0.125 | 0 | 0.01950 (6) | |
O1a | 0.07426 (9) | 0.14626 (9) | −0.07806 (8) | 0.0287 (3) | |
O1b | 0.01777 (9) | 0.23829 (9) | 0.07806 (8) | 0.0287 (3) | |
O1c | −0.15232 (9) | 0.10374 (9) | −0.07806 (8) | 0.0287 (3) | |
O1d | 0.06029 (9) | 0.01171 (9) | 0.07806 (8) | 0.0287 (3) | |
O2a | 0.32917 (8) | −0.00558 (7) | 0.26498 (8) | 0.0256 (3) | |
O2b | 0.23693 (8) | 0.57168 (7) | 0.23502 (8) | 0.0256 (3) | |
O2c | 0.43581 (8) | 0.75558 (7) | 0.26498 (8) | 0.0256 (3) | |
O2d | −0.00190 (8) | 0.67832 (7) | 0.23502 (8) | 0.0256 (3) | |
O3a | 0.27905 (10) | 0.01940 (10) | 0.46276 (8) | 0.0283 (3) | |
O3b | 0.16302 (10) | 0.42267 (10) | 0.03724 (8) | 0.0283 (3) | |
O3c | 0.18371 (10) | 0.23060 (10) | 0.46276 (8) | 0.0283 (3) | |
O3d | 0.37422 (10) | 0.32733 (10) | 0.03724 (8) | 0.0283 (3) | |
H1bA | −0.01978 | 0.24230 | 0.15023 | 0.00287 (3)* | |
H2aA | 0.39129 | 0.05780 | 0.25234 | 0.00287 (3)* | |
H2aB | 0.23539 | 0.00041 | 0.19246 | 0.00287 (3)* | |
H2bA | 0.28128 | 0.51290 | 0.30652 | 0.00287 (3)* | |
H2bB | 0.30694 | 0.64010 | 0.2459 | 0.00287 (3)* | |
H2cA | 0.39706 | 0.84231 | 0.26393 | 0.00287 (3)* | |
H2cC | 0.52964 | 0.74651 | 0.34593 | 0.00287 (3)* | |
H2dA | 0.02895 | 0.73821 | 0.30610 | 0.00287 (3)* | |
H2dB | 0.08523 | 0.63929 | 0.23653 | 0.00287 (3)* | |
H3aB | 0.20998 | −0.04815 | 0.45060 | 0.00287 (3)* | |
H3aC | 0.30612 | 0.01027 | 0.39306 | 0.00287 (3)* | |
H3bA | 0.18907 | 0.48754 | 0.10611 | 0.00287 (3)* | |
H3bB | 0.10093 | 0.36101 | 0.04964 | 0.00287 (3)* | |
H3cA | 0.24094 | 0.29332 | 0.44518 | 0.00287 (3)* | |
H3cC | 0.22351 | 0.14289 | 0.46276 | 0.00287 (3)* | |
H3dA | 0.44670 | 0.39468 | 0.04957 | 0.00287 (3)* | |
H3dB | 0.41978 | 0.26390 | 0.10877 | 0.00287 (3)* | |
H3dC | 0.27662 | 0.37076 | 0.03774 | 0.00287 (3)* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
S1a | 0.01888 (6) | 0.01800 (7) | 0.02250 (10) | 0.00000 (6) | 0.00994 (4) | 0 |
O1a | 0.0389 (4) | 0.0239 (4) | 0.0333 (4) | 0.0074 (3) | 0.0251 (4) | 0.0054 (4) |
O1b | 0.0301 (4) | 0.0290 (4) | 0.0333 (4) | 0.0101 (3) | 0.0196 (4) | 0.0115 (4) |
O1c | 0.0207 (4) | 0.0239 (4) | 0.0333 (4) | 0.0026 (3) | 0.0044 (4) | −0.0054 (4) |
O1d | 0.0215 (4) | 0.0290 (4) | 0.0333 (4) | −0.0001 (3) | 0.0098 (4) | −0.0115 (4) |
O2a | 0.0239 (3) | 0.0261 (3) | 0.0269 (4) | −0.0001 (3) | 0.0112 (3) | −0.0016 (2) |
O2b | 0.0250 (3) | 0.0239 (3) | 0.0269 (4) | 0.0002 (3) | 0.0105 (3) | −0.0007 (2) |
O2c | 0.0250 (3) | 0.0261 (3) | 0.0269 (4) | 0.0012 (3) | 0.0125 (3) | 0.0016 (2) |
O2d | 0.0275 (3) | 0.0239 (3) | 0.0269 (4) | 0.0009 (3) | 0.0133 (3) | 0.0007 (2) |
O3a | 0.0302 (4) | 0.0282 (4) | 0.0305 (4) | 0.0028 (3) | 0.0171 (3) | −0.0013 (3) |
O3b | 0.0275 (4) | 0.0261 (4) | 0.0305 (4) | 0.0051 (3) | 0.0123 (3) | 0.0040 (3) |
O3c | 0.0238 (4) | 0.0282 (4) | 0.0305 (4) | 0.0040 (3) | 0.0099 (3) | 0.0013 (3) |
O3d | 0.0297 (4) | 0.0261 (4) | 0.0305 (4) | 0.0016 (3) | 0.0147 (3) | −0.0040 (3) |
(III) top
Crystal data top
SO4·2(H3O)·4.5(H2O) | β = 121.4202° |
Mr = 215.17 | V = 928.2 (3) Å3 |
Monoclinic, Im | Z = 4 |
a = 6.8182 (10) Å | Dx = 0 Mg m−3 |
b = 26.876 (5) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 5.936 (1) Å | × × mm |
Crystal data top
SO4·2(H3O)·4.5(H2O) | β = 121.4202° |
Mr = 215.17 | V = 928.2 (3) Å3 |
Monoclinic, Im | Z = 4 |
a = 6.8182 (10) Å | Mo Kα radiation |
b = 26.876 (5) Å | × × mm |
c = 5.936 (1) Å |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
S1 | 0.25 | 0.128980 (10) | 0.25 | 0.01402 (12) | |
O1 | 0.3693 (2) | 0.08064 (3) | 0.2808 (3) | 0.0199 (4) | |
O2 | 0.30450 (10) | 0.16239 (3) | 0.0904 (2) | 0.0203 (4) | |
O3 | 0.0003 (2) | 0.12035 (4) | 0.1106 (3) | 0.0242 (4) | |
O4 | 0.3335 (2) | 0.15105 (3) | 0.5113 (3) | 0.0257 (5) | |
O5 | 0.9815 (2) | 0.21805 (3) | 0.7249 (3) | 0.0244 (5) | |
O6 | 0.2426 (2) | 0.25058 (3) | 0.3903 (3) | 0.0215 (4) | |
O7 | 0.7533 (2) | 0.18307 (3) | 0.2393 (3) | 0.0204 (4) | |
O8 | 0.6801 (3) | 0 | 0.8882 (4) | 0.0289 (7) | |
O9 | 0.4760 (3) | 0.07605 (4) | 0.8838 (4) | 0.0356 (7) | |
O10 | 0.1200 (2) | 0 | 0.2700 (3) | 0.0224 (4) | |
O11 | 0.0289 (3) | 0 | 0.6534 (4) | 0.0283 (7) | |
O12 | 0.8391 (2) | 0.08076 (4) | 0.6232 (3) | 0.0257 (5) | |
H5a | 1.10323 | 0.19500 | 0.85573 | 0* | |
H5b | 0.89289 | 0.20320 | 0.54228 | 0* | |
H5c | 0.87635 | 0.23183 | 0.79696 | 0* | |
H6a | 0.24468 | 0.27263 | 0.52434 | 0* | |
H6b | 0.28698 | 0.21706 | 0.46408 | 0* | |
H7a | 0.83011 | 0.15553 | 0.20714 | 0* | |
H7b | 0.59578 | 0.17300 | 0.18247 | 0* | |
H8a | 0.84657 | 0.00000 | 1.02936 | 0* | |
H8b | 0.59622 | 0.03227 | 0.88523 | 0* | |
H9a | 0.42051 | 0.07825 | 1.00462 | 0* | |
H9c | 0.41886 | 0.10402 | 0.75989 | 0* | |
H10a | 0.20689 | 0.02945 | 0.27175 | 0* | |
H11a | −0.05600 | 0.03285 | 0.64306 | 0* | |
H11b | 0.07600 | 0.00000 | 0.52035 | 0* | |
H12b | 0.88410 | 0.09628 | 0.79306 | 0* | |
H12c | 0.67175 | 0.08195 | 0.50978 | 0* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.01460 (10) | 0.01240 (10) | 0.0163 (2) | 0.00010 (10) | 0.00893 (13) | −0.00120 (13) |
O1 | 0.0204 (4) | 0.0137 (3) | 0.0274 (7) | 0.0025 (3) | 0.0138 (4) | 0.0003 (4) |
O2 | 0.0196 (4) | 0.0200 (4) | 0.0235 (7) | 0.0018 (3) | 0.0128 (4) | 0.0050 (4) |
O3 | 0.0149 (4) | 0.0287 (4) | 0.0317 (6) | −0.0011 (4) | 0.0140 (4) | 0.0037 (5) |
O4 | 0.0389 (5) | 0.0187 (4) | 0.0191 (8) | −0.0011 (4) | 0.0149 (6) | −0.0035 (4) |
O5 | 0.0246 (4) | 0.0239 (4) | 0.0243 (8) | −0.0038 (4) | 0.0124 (5) | −0.0059 (5) |
O6 | 0.0231 (4) | 0.0181 (4) | 0.0223 (7) | −0.0004 (3) | 0.0113 (4) | −0.0035 (4) |
O7 | 0.0189 (4) | 0.0179 (3) | 0.0285 (7) | −0.0022 (3) | 0.0152 (4) | −0.0036 (4) |
O8 | 0.0310 (6) | 0.0248 (6) | 0.0387 (11) | 0 | 0.0235 (7) | 0 |
O9 | 0.0555 (8) | 0.0300 (5) | 0.0414 (9) | −0.0208 (5) | 0.0393 (8) | −0.0153 (6) |
O10 | 0.0258 (5) | 0.0119 (5) | 0.0378 (6) | 0 | 0.0225 (4) | 0 |
O11 | 0.0289 (6) | 0.0277 (6) | 0.0353 (11) | 0 | 0.0216 (7) | 0 |
O12 | 0.0219 (4) | 0.0269 (4) | 0.0267 (8) | −0.0004 (3) | 0.0115 (5) | 0.0026 (5) |
(IV) top
Crystal data top
SO4·2(H3O)·4.5(H2O) | β = 121.4202° |
Mr = 215.17 | V = 928.2 (3) Å3 |
Monoclinic, Im | Z = 4 |
a = 6.8182 (10) Å | Dx = 0 Mg m−3 |
b = 26.876 (5) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 5.936 (1) Å | × × mm |
Crystal data top
SO4·2(H3O)·4.5(H2O) | β = 121.4202° |
Mr = 215.17 | V = 928.2 (3) Å3 |
Monoclinic, Im | Z = 4 |
a = 6.8182 (10) Å | Mo Kα radiation |
b = 26.876 (5) Å | × × mm |
c = 5.936 (1) Å |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
S1 | 0.25 | 0.128980 (10) | 0.25 | 0.01402 (12) | |
O1 | 0.3693 (2) | 0.08064 (3) | 0.2808 (3) | 0.0199 (4) | |
O2 | 0.30450 (10) | 0.16239 (3) | 0.0904 (2) | 0.0203 (4) | |
O3 | 0.0003 (2) | 0.12035 (4) | 0.1106 (3) | 0.0242 (4) | |
O4 | 0.3335 (2) | 0.15105 (3) | 0.5113 (3) | 0.0257 (5) | |
O5 | 0.9815 (2) | 0.21805 (3) | 0.7249 (3) | 0.0244 (5) | |
O6 | 0.2426 (2) | 0.25058 (3) | 0.3903 (3) | 0.0215 (4) | |
O7 | 0.7533 (2) | 0.18307 (3) | 0.2393 (3) | 0.0204 (4) | |
O8 | 0.6801 (3) | 0 | 0.8882 (4) | 0.0289 (7) | |
O9 | 0.4760 (3) | 0.07605 (4) | 0.8838 (4) | 0.0356 (7) | |
O10 | 0.1200 (2) | 0 | 0.2700 (3) | 0.0224 (4) | |
O11 | 0.0289 (3) | 0 | 0.6534 (4) | 0.0283 (7) | |
O12 | 0.8391 (2) | 0.08076 (4) | 0.6232 (3) | 0.0257 (5) | |
H2a | 0.48124 | 0.17063 | 0.16035 | 0* | |
H5a | 1.11572 | 0.20169 | 0.86029 | 0* | |
H5c | 0.89049 | 0.23065 | 0.80004 | 0* | |
H6a | 0.24013 | 0.27323 | 0.51827 | 0* | |
H6b | 0.29115 | 0.21882 | 0.47900 | 0* | |
H7a | 0.83619 | 0.15547 | 0.22193 | 0* | |
H7c | 0.84422 | 0.19584 | 0.42743 | 0* | |
H8a | 0.84628 | 0.00000 | 1.03031 | 0* | |
H8b | 0.59598 | 0.03229 | 0.88403 | 0* | |
H9a | 0.41987 | 0.07781 | 1.00378 | 0* | |
H9c | 0.42327 | 0.10451 | 0.76322 | 0* | |
H10a | 0.20647 | 0.02940 | 0.27134 | 0* | |
H11a | −0.05650 | 0.03273 | 0.64420 | 0* | |
H11b | 0.07634 | −0.00002 | 0.52108 | 0* | |
H12b | 0.88280 | 0.09818 | 0.78781 | 0* | |
H12c | 0.67265 | 0.08261 | 0.50683 | 0* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.01460 (10) | 0.01240 (10) | 0.0163 (2) | 0.00010 (10) | 0.00893 (13) | −0.00120 (13) |
O1 | 0.0204 (4) | 0.0137 (3) | 0.0274 (7) | 0.0025 (3) | 0.0138 (4) | 0.0003 (4) |
O2 | 0.0196 (4) | 0.0200 (4) | 0.0235 (7) | 0.0018 (3) | 0.0128 (4) | 0.0050 (4) |
O3 | 0.0149 (4) | 0.0287 (4) | 0.0317 (6) | −0.0011 (4) | 0.0140 (4) | 0.0037 (5) |
O4 | 0.0389 (5) | 0.0187 (4) | 0.0191 (8) | −0.0011 (4) | 0.0149 (6) | −0.0035 (4) |
O5 | 0.0246 (4) | 0.0239 (4) | 0.0243 (8) | −0.0038 (4) | 0.0124 (5) | −0.0059 (5) |
O6 | 0.0231 (4) | 0.0181 (4) | 0.0223 (7) | −0.0004 (3) | 0.0113 (4) | −0.0035 (4) |
O7 | 0.0189 (4) | 0.0179 (3) | 0.0285 (7) | −0.0022 (3) | 0.0152 (4) | −0.0036 (4) |
O8 | 0.0310 (6) | 0.0248 (6) | 0.0387 (11) | 0 | 0.0235 (7) | 0 |
O9 | 0.0555 (8) | 0.0300 (5) | 0.0414 (9) | −0.0208 (5) | 0.0393 (8) | −0.0153 (6) |
O10 | 0.0258 (5) | 0.0119 (5) | 0.0378 (6) | 0 | 0.0225 (4) | 0 |
O11 | 0.0289 (6) | 0.0277 (6) | 0.0353 (11) | 0 | 0.0216 (7) | 0 |
O12 | 0.0219 (4) | 0.0269 (4) | 0.0267 (8) | −0.0004 (3) | 0.0115 (5) | 0.0026 (5) |
Experimental details
(I) | (II) | (III) | (IV) | |
Crystal data | ||||
Chemical formula | SO4·2(H5O2)·4(H2O) | SO4·2(H3O)·6(H2O) | SO4·2(H3O)·4.5(H2O) | SO4·2(H3O)·4.5(H2O) |
Mr | 242.20 | 242.20 | 215.17 | 215.17 |
Crystal system, space group | Monoclinic, Cc | Monoclinic, Cc | Monoclinic, Im | Monoclinic, Im |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | 10.560 (4), 10.560 (4), 11.952 (11) | 10.560 (4), 10.560 (4), 11.952 (11) | 6.8182 (10), 26.876 (5), 5.936 (1) | 6.8182 (10), 26.876 (5), 5.936 (1) |
β (°) | 116.2165 | 116.2165 | 121.4202 | 121.4202 |
V (Å3) | 1195.7 (13) | 1195.7 (13) | 928.2 (3) | 928.2 (3) |
Z | 4 | 4 | 4 | 4 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | ? | ? | ? | ? |
Crystal size (mm) | × × | × × | × × | × × |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Absorption correction | – | – | – | – |
No. of measured, independent and observed (?) reflections | ?, ?, ? | ?, ?, ? | ?, ?, ? | ?, ?, ? |
Rint | ? | ? | ? | ? |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | ?, ?, ? | ?, ?, ? | ?, ?, ? | ?, ?, ? |
No. of reflections | ? | ? | ? | ? |
No. of parameters | ? | ? | ? | ? |
No. of restraints | ? | ? | ? | ? |
Δρmax, Δρmin (e Å−3) | ?, ? | ?, ? | ?, ? | ?, ? |
Computer programs: (Jana2000; Petricek and Dusek, 2000).