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The crystal structures of the complex sulfides SrLnCuS3 (Ln = Sm, Gd, Er and Lu) have been determined and refined using powder X-ray diffraction. The crystals are found to be orthorhombic, with the structure type changing consecutively in the order BaLaCuS3 → Eu2CuS3 → KZrCuS3 as the Ln3+ ionic radius decreases in the order La/Pr → Sm/Gd → Er/Lu. Variations of the structure parameters along the series of compounds studied are analyzed, and an effect caused by crystallochemical contraction on the stabilization of the respective structure types is demonstrated.
Supporting information
CCDC references: 1909592; 1909591; 1909590; 1909589
For all structures, program(s) used to refine structure: Powder diffraction, Derivative Difference Method (DDM) (Solovyov, 2004).
Strontium erbium copper trisulfide (SrErCuS3)
top
Crystal data top
SrErCuS3 | V = 513.99 (1) Å3 |
Mr = 414.54 | Z = 4 |
Orthorhombic, Cmcm | Dx = 5.359 Mg m−3 |
Hall symbol: -C 2C 2 | Cu Kα radiation |
a = 3.92672 (5) Å | T = 298 K |
b = 12.9632 (2) Å | yellow |
c = 10.0974 (1) Å | |
Data collection top
PANalytical X'Pert PRO diffractometer | 2θmin = 10.007°, 2θmax = 139.996°, 2θstep = 0.013° |
Refinement top
Least-squares matrix: full | R(F) = 0.026 |
Rwp = 0.057 | 22 parameters |
Rexp = 0.016 | 0 restraints |
RBragg = 0.031 | (Δ/σ)max = 0.004 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Er | 0.00000 | 0.00000 | 0.00000 | 0.0118 (10) | |
Sr | 0.00000 | 0.74764 (12) | 0.25000 | 0.0176 (11) | |
Cu | 0.00000 | 0.47116 (17) | 0.25000 | 0.0176 (12) | |
S1 | 0.00000 | 0.3642 (2) | 0.0658 (3) | 0.0169 (12) | |
S2 | 0.00000 | 0.0755 (3) | 0.25000 | 0.0114 (14) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Er | 0.0066 (11) | 0.0122 (11) | 0.0167 (12) | 0.0000 | 0.0000 | 0.0010 (6) |
Sr | 0.0127 (14) | 0.0138 (13) | 0.0265 (15) | 0.0000 | 0.0000 | 0.0000 |
Cu | 0.022 (2) | 0.0153 (18) | 0.0155 (18) | 0.0000 | 0.0000 | 0.0000 |
S1 | 0.023 (2) | 0.0055 (19) | 0.023 (2) | 0.0000 | 0.0000 | −0.0028 (16) |
S2 | 0.013 (3) | 0.010 (3) | 0.012 (2) | 0.0000 | 0.0000 | 0.0000 |
Geometric parameters (Å, º) top
Er—S1i | 2.7194 (19) | Sr—S2ii | 2.972 (3) |
Er—S2 | 2.7074 (13) | Cu—S1 | 2.320 (3) |
Sr—S1ii | 3.098 (2) | Cu—S2ii | 2.384 (2) |
| | | |
S1i—Er—S1iii | 92.44 (8) | S1ii—Sr—S2ii | 86.99 (5) |
S1i—Er—S1iv | 87.56 (8) | S1ii—Sr—S2vi | 141.70 (6) |
S1i—Er—S2 | 90.36 (8) | S2ii—Sr—S2vi | 82.68 (10) |
S1i—Er—S2v | 89.64 (8) | S1—Cu—S1ix | 106.59 (16) |
S1ii—Sr—S1vi | 78.65 (7) | S1—Cu—S2ii | 109.82 (5) |
S1ii—Sr—S1vii | 73.80 (10) | S2ii—Cu—S2vi | 110.87 (16) |
S1ii—Sr—S1viii | 121.62 (11) | | |
Symmetry codes: (i) x−1/2, y−1/2, z; (ii) x−1/2, y+1/2, z; (iii) x+1/2, y−1/2, z; (iv) x−1/2, −y+1/2, −z; (v) −x, −y, z−1/2; (vi) x+1/2, y+1/2, z; (vii) −x−1/2, y+1/2, −z+1/2; (viii) −x+1/2, y+1/2, −z+1/2; (ix) −x, y, −z+1/2. |
Strontium gadolinium copper trisulfide (SrGdCuS3)
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Crystal data top
SrGdCuS3 | V = 529.62 (2) Å3 |
Mr = 404.54 | Z = 4 |
Orthorhombic, Pnma | Dx = 5.075 Mg m−3 |
Hall symbol: -P 2AC 2N | Cu Kα radiation |
a = 10.3288 (2) Å | T = 298 K |
b = 3.96271 (7) Å | yellow |
c = 12.9397 (2) Å | |
Data collection top
PANalytical X'Pert PRO diffractometer | 2θmin = 10.007°, 2θmax = 139.996°, 2θstep = 0.013° |
Refinement top
Least-squares matrix: full | R(F) = 0.022 |
Rwp = 0.044 | 36 parameters |
Rexp = 0.016 | 0 restraints |
RBragg = 0.025 | (Δ/σ)max = 0.021 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Gd | 0.01504 (11) | 0.25000 | 0.74014 (7) | 0.0111 (9) | |
Sr | 0.77629 (16) | 0.25000 | 0.00231 (11) | 0.0141 (10) | |
Cu | 0.2346 (2) | 0.25000 | 0.22237 (17) | 0.0193 (12) | |
S1 | 0.0521 (4) | 0.25000 | 0.1178 (2) | 0.0101 (15) | |
S2 | 0.4085 (4) | 0.25000 | 0.1067 (3) | 0.0077 (15) | |
S3 | 0.2612 (4) | 0.25000 | 0.8273 (3) | 0.0099 (14) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Gd | 0.0104 (13) | 0.0092 (12) | 0.0139 (11) | 0.0000 | 0.0003 (6) | 0.0000 |
Sr | 0.0221 (18) | 0.0099 (14) | 0.0102 (13) | 0.0000 | −0.0005 (10) | 0.0000 |
Cu | 0.014 (2) | 0.019 (2) | 0.026 (2) | 0.0000 | −0.0017 (15) | 0.0000 |
S1 | 0.012 (3) | 0.017 (6) | 0.002 (3) | 0.0000 | −0.001 (2) | 0.0000 |
S2 | 0.014 (3) | 0.005 (5) | 0.004 (3) | 0.0000 | −0.001 (2) | 0.0000 |
S3 | 0.012 (3) | 0.004 (3) | 0.015 (3) | 0.0000 | −0.003 (3) | 0.0000 |
Geometric parameters (Å, º) top
Gd—S1i | 2.791 (2) | Sr—S2v | 3.092 (3) |
Gd—S2ii | 2.745 (3) | Sr—S3vi | 2.990 (3) |
Gd—S3 | 2.781 (4) | Cu—S1 | 2.320 (4) |
Gd—S3iii | 2.763 (4) | Cu—S2 | 2.339 (5) |
Sr—S1iv | 3.217 (4) | Cu—S3vii | 2.402 (2) |
Sr—S1v | 3.079 (3) | | |
| | | |
S1i—Gd—S1viii | 90.47 (9) | S1v—Sr—S2v | 73.32 (9) |
S1i—Gd—S2ii | 88.49 (7) | S1v—Sr—S2x | 122.53 (9) |
S1i—Gd—S2ix | 177.11 (12) | S1v—Sr—S3vi | 91.16 (7) |
S1i—Gd—S3 | 87.72 (10) | S1v—Sr—S3xi | 150.83 (12) |
S1i—Gd—S3iii | 88.40 (10) | S2v—Sr—S2x | 79.72 (10) |
S2ii—Gd—S2ix | 92.42 (11) | S2v—Sr—S3vi | 80.31 (8) |
S2ii—Gd—S3 | 89.55 (10) | S2v—Sr—S3xi | 132.93 (12) |
S2ii—Gd—S3iii | 94.26 (10) | S3vi—Sr—S3xi | 83.01 (9) |
S3—Gd—S3iii | 174.49 (7) | S1—Cu—S2 | 104.50 (15) |
S1iv—Sr—S1v | 74.01 (8) | S1—Cu—S3vii | 110.14 (12) |
S1iv—Sr—S2v | 139.34 (6) | S2—Cu—S3vii | 110.35 (12) |
S1iv—Sr—S3vi | 76.83 (9) | S3vii—Cu—S3xii | 111.15 (16) |
S1v—Sr—S1x | 80.10 (9) | | |
Symmetry codes: (i) −x, y−1/2, −z+1; (ii) −x+1/2, −y, z+1/2; (iii) x−1/2, −y+1/2, −z+3/2; (iv) x+1, y, z; (v) −x+1, y−1/2, −z; (vi) −x+1, y−1/2, −z+1; (vii) −x+1/2, −y, z−1/2; (viii) −x, y+1/2, −z+1; (ix) −x+1/2, −y+1, z+1/2; (x) −x+1, y+1/2, −z; (xi) −x+1, y+1/2, −z+1; (xii) −x+1/2, −y+1, z−1/2. |
Strontium lutetium copper trisulfide (SrLuCuS3)
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Crystal data top
SrLuCuS3 | V = 507.54 (1) Å3 |
Mr = 422.31 | Z = 4 |
Orthorhombic, Cmcm | Dx = 5.529 Mg m−3 |
Hall symbol: -C 2C 2 | Cu Kα radiation |
a = 3.91105 (4) Å | T = 298 K |
b = 12.9504 (1) Å | purple |
c = 10.0206 (1) Å | |
Data collection top
PANalytical X'Pert PRO diffractometer | 2θmin = 10.007°, 2θmax = 139.996°, 2θstep = 0.013° |
Refinement top
Least-squares matrix: full | R(F) = 0.013 |
Rwp = 0.053 | 22 parameters |
Rexp = 0.015 | 0 restraints |
RBragg = 0.027 | (Δ/σ)max = 0.010 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Lu | 0.00000 | 0.00000 | 0.00000 | 0.0081 (8) | |
Sr | 0.00000 | 0.74784 (9) | 0.25000 | 0.0097 (8) | |
Cu | 0.00000 | 0.47066 (13) | 0.25000 | 0.0097 (9) | |
S1 | 0.00000 | 0.36458 (17) | 0.0637 (4) | 0.0064 (8) | |
S2 | 0.00000 | 0.0758 (3) | 0.25000 | 0.0059 (11) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Lu | 0.0062 (10) | 0.0096 (8) | 0.0086 (11) | 0.0000 | 0.0000 | −0.0010 (4) |
Sr | 0.0033 (10) | 0.0073 (10) | 0.0183 (16) | 0.0000 | 0.0000 | 0.0000 |
Cu | 0.0154 (15) | 0.0091 (13) | 0.0048 (17) | 0.0000 | 0.0000 | 0.0000 |
S1 | 0.0045 (15) | 0.0072 (13) | 0.0074 (12) | 0.0000 | 0.0000 | −0.0029 (11) |
S2 | 0.007 (2) | 0.0052 (19) | 0.006 (2) | 0.0000 | 0.0000 | 0.0000 |
Geometric parameters (Å, º) top
Lu—S1i | 2.7030 (17) | Sr—S2ii | 2.965 (3) |
Lu—S2 | 2.6905 (13) | Cu—S1 | 2.318 (3) |
Sr—S1ii | 3.098 (3) | Cu—S2ii | 2.383 (2) |
| | | |
S1i—Lu—S1iii | 92.68 (7) | S1ii—Sr—S2ii | 87.16 (5) |
S1i—Lu—S1iv | 87.32 (7) | S1ii—Sr—S2vi | 141.55 (6) |
S1i—Lu—S2 | 90.97 (9) | S2ii—Sr—S2vi | 82.54 (10) |
S1i—Lu—S2v | 89.03 (9) | S1—Cu—S1ix | 107.31 (15) |
S1ii—Sr—S1vi | 78.29 (7) | S1—Cu—S2ii | 109.79 (5) |
S1ii—Sr—S1vii | 74.14 (11) | S2ii—Cu—S2vi | 110.32 (16) |
S1ii—Sr—S1viii | 121.57 (9) | | |
Symmetry codes: (i) x−1/2, y−1/2, z; (ii) x−1/2, y+1/2, z; (iii) x+1/2, y−1/2, z; (iv) x−1/2, −y+1/2, −z; (v) −x, −y, z−1/2; (vi) x+1/2, y+1/2, z; (vii) −x−1/2, y+1/2, −z+1/2; (viii) −x+1/2, y+1/2, −z+1/2; (ix) −x, y, −z+1/2. |
Strontium samarium copper trisulfide (SrSmCuS3)
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Crystal data top
SrSmCuS3 | V = 537.63 (2) Å3 |
Mr = 397.74 | Z = 4 |
Orthorhombic, Pnma | Dx = 4.916 Mg m−3 |
Hall symbol: -P 2AC 2N | Cu Kα radiation |
a = 10.4285 (2) Å | T = 298 K |
b = 3.98640 (7) Å | yellow |
c = 12.9325 (2) Å | |
Data collection top
PANalytical X'Pert PRO diffractometer | 2θmin = 10.007°, 2θmax = 139.996°, 2θstep = 0.013° |
Refinement top
Least-squares matrix: full | R(F) = 0.021 |
Rwp = 0.049 | 36 parameters |
Rexp = 0.019 | 0 restraints |
RBragg = 0.029 | (Δ/σ)max = 0.003 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Sm | 0.01587 (10) | 0.25000 | 0.73736 (7) | 0.0093 (12) | |
Sr | 0.78116 (18) | 0.25000 | 0.00217 (11) | 0.0089 (12) | |
Cu | 0.2342 (2) | 0.25000 | 0.22281 (18) | 0.0159 (14) | |
S1 | 0.0504 (4) | 0.25000 | 0.1190 (3) | 0.0082 (17) | |
S2 | 0.4031 (5) | 0.25000 | 0.1040 (3) | 0.0105 (17) | |
S3 | 0.2606 (4) | 0.25000 | 0.8264 (3) | 0.0096 (17) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Sm | 0.0096 (16) | 0.0081 (16) | 0.0102 (13) | 0.0000 | 0.0005 (6) | 0.0000 |
Sr | 0.0117 (17) | 0.0073 (17) | 0.0076 (14) | 0.0000 | −0.0001 (8) | 0.0000 |
Cu | 0.0075 (19) | 0.019 (2) | 0.021 (2) | 0.0000 | −0.0014 (16) | 0.0000 |
S1 | 0.009 (4) | 0.005 (5) | 0.011 (3) | 0.0000 | −0.006 (2) | 0.0000 |
S2 | 0.010 (3) | 0.019 (5) | 0.003 (3) | 0.0000 | 0.000 (2) | 0.0000 |
S3 | 0.002 (3) | 0.016 (3) | 0.012 (3) | 0.0000 | −0.001 (2) | 0.0000 |
Geometric parameters (Å, º) top
Sm—S1i | 2.811 (3) | Sr—S2v | 3.090 (4) |
Sm—S2ii | 2.768 (3) | Sr—S3vi | 3.013 (3) |
Sm—S3 | 2.800 (4) | Cu—S1 | 2.340 (5) |
Sm—S3iii | 2.787 (5) | Cu—S2 | 2.337 (5) |
Sr—S1iv | 3.188 (5) | Cu—S3vii | 2.402 (2) |
Sr—S1v | 3.085 (3) | | |
| | | |
S1i—Sm—S1viii | 90.33 (11) | S1v—Sr—S2v | 73.24 (11) |
S1i—Sm—S2ii | 88.63 (8) | S1v—Sr—S2x | 123.04 (10) |
S1i—Sm—S2ix | 175.91 (13) | S1v—Sr—S3vi | 91.64 (8) |
S1i—Sm—S3 | 87.26 (10) | S1v—Sr—S3xi | 152.08 (13) |
S1i—Sm—S3iii | 87.75 (10) | S2v—Sr—S2x | 80.33 (12) |
S2ii—Sm—S2ix | 92.12 (12) | S2v—Sr—S3vi | 79.07 (9) |
S2ii—Sm—S3 | 88.75 (12) | S2v—Sr—S3xi | 131.60 (13) |
S2ii—Sm—S3iii | 96.15 (12) | S3vi—Sr—S3xi | 82.85 (10) |
S3—Sm—S3iii | 172.92 (7) | S1—Cu—S2 | 103.90 (17) |
S1iv—Sr—S1v | 74.89 (10) | S1—Cu—S3vii | 109.79 (13) |
S1iv—Sr—S2v | 139.29 (7) | S2—Cu—S3vii | 110.46 (13) |
S1iv—Sr—S3vi | 77.20 (10) | S3vii—Cu—S3xii | 112.13 (17) |
S1v—Sr—S1x | 80.50 (10) | | |
Symmetry codes: (i) −x, y−1/2, −z+1; (ii) −x+1/2, −y, z+1/2; (iii) x−1/2, −y+1/2, −z+3/2; (iv) x+1, y, z; (v) −x+1, y−1/2, −z; (vi) −x+1, y−1/2, −z+1; (vii) −x+1/2, −y, z−1/2; (viii) −x, y+1/2, −z+1; (ix) −x+1/2, −y+1, z+1/2; (x) −x+1, y+1/2, −z; (xi) −x+1, y+1/2, −z+1; (xii) −x+1/2, −y+1, z−1/2. |
Experimental details top | SrErCuS3 | SrGdCuS3 | SrLuCuS3 | SrSmCuS3 |
Crystal data | | | | |
Chemical formula | CuErS3Sr | CuGdS3Sr | CuLuS3Sr | CuS3SmSr |
Mr | 414.54 | 404.54 | 422.31 | 397.74 |
Crystal system, space group | Orthorhombic, Cmcm | Orthorhombic, Pnma | Orthorhombic, Cmcm | Orthorhombic, Pnma |
Temperature (K) | 298 | 298 | 298 | 298 |
a, b, c (Å) | 3.92672 (5), 12.9632 (2), 10.0974 (1) | 10.3288 (2), 3.96271 (7), 12.9397 (2) | 3.91105 (4), 12.9504 (1), 10.0206 (1) | 10.4285 (2), 3.98640 (7), 12.9325 (2) |
V (Å3) | 513.99 (1) | 529.62 (2) | 507.54 (1) | 537.63 (2) |
Z | 4 | 4 | 4 | 4 |
Radiation type | Cu Kα, λ = 1.5418 Å | Cu Kα, λ = 1.5418 Å | Cu Kα, λ = 1.5418 Å | Cu Kα, λ = 1.5418 Å |
Specimen shape, size (mm) | Cylinder, 25 × 25 | Cylinder, 25 × 25 | Cylinder, 25 × 25 | Cylinder, 25 × 25 |
| | | | |
Data collection | | | | |
Diffractometer | PANalytical X'Pert PRO | PANalytical X'Pert PRO | PANalytical X'Pert PRO | PANalytical X'Pert PRO |
Specimen mounting | Flat plate | Flat plate | Flat plate | Flat plate |
Data collection mode | Reflection | Reflection | Reflection | Reflection |
Scan method | Step | Step | Step | Step |
2θmin values (°) 2θmax values (°) 2θstep values (°) | 10.01 140.00 0.013 | 10.01 140.00 0.013 | 10.01 140.00 0.013 | 10.01 140.00 0.013 |
Time/step (sec) | 1.5 | 1.5 | 1.5 | 1.5 |
| | | | |
Refinement | | | | |
Rp | 0.044 | 0.037 | 0.042 | 0.032 |
Rwp | 0.057 | 0.044 | 0.053 | 0.049 |
Rexp | 0.016 | 0.016 | 0.015 | 0.019 |
RBragg | 0.031 | 0.025 | 0.027 | 0.029 |
R(F) | 0.026 | 0.022 | 0.013 | 0.021 |
χ2 | 13.155 | 7.632 | 11.654 | 6.627 |
No. of parameters | 22 | 36 | 22 | 36 |
Computer programs: DDM (Solovyov, 2004) |
Interatomic distances (d) and their average values in SrLnCuS3
structures (Ln = La, Pr, Sm, Gd, Er and Lu) topBond | d (Å) | Bond | d (Å) | Bond | d (Å) |
SrLCuS3a | | | | | |
<La—S> | 2.966 (1)b | <Sr—S> | 3.058 (2)b | <Cu—S> | 2.353 (2)b |
| 2.96 (5)c | | 3.05 (5)c | | 2.35 (1)c |
| | | | | |
SrPrCuS3a | | | | | |
<Pr—S> | 2.924 (2)b | <Sr—S> | 3.056 (2)b | <Cu—S> | 2.343 (2)b |
| 2.92 (5)c | | 3.05 (6)c | | 2.34 (2)c |
| | | | | |
SrSmCuS3 | | | | | |
Sm—S1 | 2.811 (3) (×2) | Sr—S1 | 3.188 (5) (×1) | Cu—S1 | 2.340 (5) (×1) |
Sm—S2 | 2.768 (3) (×2) | Sr—S1 | 3.085 (3) (×2) | Cu—S2 | 2.337 (5) (×1) |
Sm—S3 | 2.800 (4) (×1) | Sr—S2 | 3.090 (4) (×2) | Cu—S3 | 2.402 (2) (×2) |
Sm—S3 | 2.787 (5) (×1) | Sr—S3 | 3.013 (3) (×2) | | |
<Sm—S> | 2.792 (2)b | <Sr—S> | 3.080 (2)b | <Cu—S> | 2.372 (2)b |
| 2.79 (2)c | | 3.08 (6)c | | 2.37 (4)c |
| | | | | |
SrGdCuS3 | | | | | |
Gd—S1 | 2.791 (2) (×2) | Sr—S1 | 3.217 (4) (×1) | Cu—S1 | 2.320 (4) (×1) |
Gd—S2 | 2.745 (3) (×2) | Sr—S1 | 3.079 (3) (×2) | Cu—S2 | 2.339 (5) (×1) |
Gd—S3 | 2.781 (4) (×1) | Sr—S2 | 3.092 (3) (×2) | Cu—S3 | 2.402 (2) (×2) |
Gd—S3 | 2.763 (4) (×1) | Sr—S3 | 2.990 (3) (×2) | | |
<Gd—S> | 2.769 (2)b | <Sr—S> | 3.077 (2)b | <Cu—S> | 2.366 (2)b |
| 2.77 (2)c | | 3.08 (8)c | | 2.37 (4)c |
| | | | | |
SrErCuS3 | | | | | |
Er—S1 | 2.719 (2) (×4) | Sr—S1 | 3.098 (2) (×4) | Cu—S1 | 2.320 (3) (×2) |
Er—S2 | 2.707 (1) (×2) | Sr—S2 | 2.972 (3) (×2) | Cu—S2 | 2.384 (2) (×2) |
<Er—S> | 2.715 (1)b | <Sr—S> | 3.056 (2)b | <Cu—S> | 2.352 (2)b |
| 2.72 (1)c | | 3.06 (7)c | | 2.35 (4)c |
| | | | | |
SrLuCuS3 | | | | | |
Lu—S1 | 2.703 (2) (×4) | Sr—S1 | 3.098 (3) (×4) | Cu—S1 | 2.318 (3) (×2) |
Lu—S2 | 2.691 (1) (×2) | Sr—S2 | 2.965 (3) (×2) | Cu—S2 | 2.383 (2) (×2) |
<Lu—S> | 2.699 (1)b | <Sr—S> | 3.054 (2)b | <Cu—S> | 2.350 (2)b |
| 2.699 (6)c | | 3.05 (7)c | | 2.35 (4)c |
Notes: (a) data for SrLCuS3 and SrPrCuS3 are from Ruseikina
et al. (2014); (b) experimental error (DDM;
Solovyov,
2004); (c) regular variations of distances due to the polyhedron
distortion (Bell, 2001). |
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