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(1,4,7-Trithiacyclononane)silver trifluoromethanesulfonate crystallizes in a tetrameric form from nitromethane, to give the title compound, [Ag4(C6H12S3)4](CF3SO3)4·2CH3NO2. The complex cation consists of four [AgL]+ units (L is 1,4,7-trithiacyclononane), with four Ag—S—Ag bridges forming a cyclic tetramer. The almost planar Ag4S4 ring takes an octagonal form.
Supporting information
CCDC reference: 184458
Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1994); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Rigaku, 1999); program(s) used to solve structure: DIRDIF92 (Beurskens et al., 1992); program(s) used to refine structure: TEXSAN; software used to prepare material for publication: TEXSAN.
cyclo-tetrakis(µ-1,4,7-trithiacyclononane-
κ3S1,
S4,
S7:
κS1)tetrasilver(I)
tetrakis(trifluoromethanesulfonate) nitromethane disolvate
top
Crystal data top
[Ag4(C6H12S3)4](CF3SO3)4·2CH3NO2 | F(000) = 1856 |
Mr = 1871.17 | Dx = 2.015 Mg m−3 |
Monoclinic, P21/a | Mo Kα radiation, λ = 0.7107 Å |
a = 14.877 (4) Å | Cell parameters from 24 reflections |
b = 14.775 (3) Å | θ = 11.0–12.4° |
c = 15.581 (4) Å | µ = 1.88 mm−1 |
β = 115.80 (2)° | T = 296 K |
V = 3083 (1) Å3 | Prismatic, colourless |
Z = 2 | 0.15 × 0.15 × 0.10 mm |
Data collection top
Rigaku AFC-7S diffractometer | 3810 reflections with F2 > 2σ(F2) |
ω/2θ scans | Rint = 0.021 |
Absorption correction: ψ-scan (North et al., 1968) | θmax = 25.0° |
Tmin = 0.753, Tmax = 0.828 | h = −17→0 |
5904 measured reflections | k = 0→17 |
5433 independent reflections | l = −16→18 |
Refinement top
Refinement on F2 | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.047 | w = 1/[σ2(Fo2) + {0.059[max(Fo2,0) + 2Fc2]/3}2] |
wR(F2) = 0.133 | (Δ/σ)max = 0.002 |
S = 1.18 | Δρmax = 1.15 e Å−3 |
5433 reflections | Δρmin = −0.53 e Å−3 |
361 parameters | |
Special details top
Refinement. Refinement using reflections with F2 > -10.0 σ(F2). The
weighted R-factor (wR) and goodness of fit (S) are based
on F2. R-factor (gt) are based on F. The threshold
expression of F2 > 2.0 σ(F2) is used only for calculating
R-factor (gt). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ag1 | 0.05401 (4) | 0.21377 (4) | 0.47834 (4) | 0.0517 (2) | |
Ag2 | −0.19335 (4) | 0.01647 (4) | 0.28374 (4) | 0.0535 (2) | |
S1 | −0.1074 (1) | 0.16155 (10) | 0.3334 (1) | 0.0358 (4) | |
S2 | −0.0632 (1) | 0.3483 (1) | 0.4818 (1) | 0.0426 (5) | |
S3 | 0.0786 (1) | 0.3135 (1) | 0.3550 (1) | 0.0459 (5) | |
S4 | −0.1674 (1) | −0.1417 (1) | 0.3708 (1) | 0.0371 (4) | |
S5 | −0.3784 (1) | −0.0262 (1) | 0.2135 (1) | 0.0551 (5) | |
S6 | −0.1884 (1) | −0.0794 (1) | 0.1477 (1) | 0.0516 (5) | |
S7 | 0.1280 (2) | −0.0492 (2) | 0.4150 (2) | 0.0679 (7) | |
S8 | 0.1314 (2) | 0.2672 (1) | 0.0422 (1) | 0.0647 (6) | |
F1 | 0.1228 (6) | −0.1057 (7) | 0.2559 (5) | 0.168 (4) | |
F2 | 0.2066 (6) | 0.0116 (5) | 0.3057 (7) | 0.150 (3) | |
F3 | 0.2618 (7) | −0.1115 (6) | 0.3716 (7) | 0.173 (4) | |
F4 | 0.0940 (7) | 0.1339 (5) | 0.1288 (6) | 0.162 (4) | |
F5 | −0.0325 (5) | 0.1991 (6) | 0.0293 (6) | 0.148 (3) | |
F6 | 0.0489 (5) | 0.1110 (5) | −0.0205 (6) | 0.140 (3) | |
O1 | 0.0512 (9) | 0.0123 (7) | 0.3740 (9) | 0.201 (6) | |
O2 | 0.0872 (6) | −0.1348 (6) | 0.4172 (5) | 0.118 (3) | |
O3 | 0.2059 (7) | −0.0209 (9) | 0.4964 (7) | 0.185 (5) | |
O4 | 0.2260 (5) | 0.2289 (6) | 0.0633 (6) | 0.111 (3) | |
O5 | 0.0804 (6) | 0.3009 (6) | −0.0525 (4) | 0.115 (3) | |
O6 | 0.1268 (6) | 0.3239 (4) | 0.1134 (4) | 0.097 (2) | |
O7 | 0.3610 (6) | −0.0804 (5) | 0.2178 (5) | 0.100 (3) | |
O8 | 0.3540 (8) | 0.0229 (6) | 0.1258 (7) | 0.178 (4) | |
N1 | 0.3186 (6) | −0.0429 (5) | 0.1434 (6) | 0.072 (2) | |
C1 | −0.1990 (4) | 0.2489 (4) | 0.3209 (5) | 0.041 (2) | |
C2 | −0.1826 (5) | 0.2925 (4) | 0.4143 (5) | 0.044 (2) | |
C3 | −0.0558 (5) | 0.4255 (4) | 0.3948 (5) | 0.041 (2) | |
C4 | 0.0406 (5) | 0.4216 (4) | 0.3835 (5) | 0.049 (2) | |
C5 | −0.0274 (5) | 0.2831 (5) | 0.2433 (5) | 0.047 (2) | |
C6 | −0.0690 (5) | 0.1893 (4) | 0.2403 (4) | 0.043 (2) | |
C7 | −0.2942 (5) | −0.1550 (5) | 0.3608 (5) | 0.046 (2) | |
C8 | −0.3795 (5) | −0.1367 (5) | 0.2639 (5) | 0.048 (2) | |
C9 | −0.3922 (6) | −0.0543 (6) | 0.0949 (5) | 0.065 (2) | |
C10 | −0.3164 (6) | −0.1157 (5) | 0.0858 (5) | 0.056 (2) | |
C11 | −0.1259 (5) | −0.1776 (5) | 0.2153 (5) | 0.055 (2) | |
C12 | −0.1646 (5) | −0.2191 (4) | 0.2805 (4) | 0.045 (2) | |
C13 | 0.1720 (9) | −0.0582 (7) | 0.3279 (9) | 0.095 (4) | |
C14 | 0.0591 (8) | 0.1713 (8) | 0.0447 (8) | 0.090 (4) | |
C15 | 0.2269 (8) | −0.0755 (8) | 0.0697 (8) | 0.099 (4) | |
H1 | −0.1955 | 0.2946 | 0.2796 | 0.0489* | |
H2 | −0.2635 | 0.2222 | 0.2935 | 0.0489* | |
H3 | −0.1893 | 0.2465 | 0.4538 | 0.0528* | |
H4 | −0.2335 | 0.3365 | 0.4009 | 0.0528* | |
H5 | −0.1094 | 0.4121 | 0.3347 | 0.0490* | |
H6 | −0.0631 | 0.4853 | 0.4132 | 0.0490* | |
H7 | 0.0928 | 0.4417 | 0.4418 | 0.0592* | |
H8 | 0.0337 | 0.4625 | 0.3339 | 0.0592* | |
H9 | −0.0793 | 0.3255 | 0.2322 | 0.0566* | |
H10 | −0.0067 | 0.2874 | 0.1937 | 0.0566* | |
H11 | −0.0191 | 0.1470 | 0.2446 | 0.0520* | |
H12 | −0.1257 | 0.1825 | 0.1807 | 0.0520* | |
H13 | −0.3007 | −0.2155 | 0.3778 | 0.0548* | |
H14 | −0.3011 | −0.1146 | 0.4050 | 0.0548* | |
H15 | −0.4402 | −0.1424 | 0.2697 | 0.0582* | |
H16 | −0.3773 | −0.1812 | 0.2209 | 0.0582* | |
H17 | −0.4556 | −0.0824 | 0.0620 | 0.0781* | |
H18 | −0.3912 | 0.0010 | 0.0642 | 0.0781* | |
H19 | −0.3321 | −0.1208 | 0.0200 | 0.0674* | |
H20 | −0.3218 | −0.1734 | 0.1100 | 0.0674* | |
H21 | −0.1287 | −0.2230 | 0.1710 | 0.0661* | |
H22 | −0.0583 | −0.1611 | 0.2533 | 0.0661* | |
H23 | −0.1230 | −0.2690 | 0.3121 | 0.0544* | |
H24 | −0.2306 | −0.2400 | 0.2429 | 0.0544* | |
H25 | 0.1774 | −0.0297 | 0.0532 | 0.1193* | |
H26 | 0.2369 | −0.0910 | 0.0153 | 0.1193* | |
H27 | 0.2056 | −0.1275 | 0.0917 | 0.1193* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ag1 | 0.0470 (3) | 0.0574 (3) | 0.0383 (3) | 0.0068 (3) | 0.0072 (2) | 0.0083 (2) |
Ag2 | 0.0601 (4) | 0.0355 (3) | 0.0619 (4) | −0.0122 (2) | 0.0237 (3) | −0.0092 (3) |
S1 | 0.0378 (8) | 0.0303 (8) | 0.0401 (9) | −0.0013 (6) | 0.0178 (7) | −0.0021 (6) |
S2 | 0.0468 (9) | 0.0419 (9) | 0.0439 (9) | −0.0035 (7) | 0.0241 (8) | −0.0085 (7) |
S3 | 0.0351 (9) | 0.0520 (10) | 0.056 (1) | 0.0023 (7) | 0.0248 (8) | 0.0042 (8) |
S4 | 0.0383 (8) | 0.0370 (8) | 0.0316 (8) | 0.0026 (7) | 0.0112 (7) | −0.0011 (6) |
S5 | 0.0418 (10) | 0.051 (1) | 0.069 (1) | 0.0104 (8) | 0.0208 (9) | 0.0083 (9) |
S6 | 0.063 (1) | 0.054 (1) | 0.0428 (10) | −0.0087 (9) | 0.0276 (9) | −0.0009 (8) |
S7 | 0.060 (1) | 0.069 (1) | 0.065 (1) | 0.007 (1) | 0.018 (1) | −0.005 (1) |
S8 | 0.072 (1) | 0.069 (1) | 0.051 (1) | 0.003 (1) | 0.024 (1) | −0.0096 (10) |
F1 | 0.164 (7) | 0.28 (1) | 0.085 (4) | −0.130 (7) | 0.075 (5) | −0.066 (6) |
F2 | 0.138 (6) | 0.119 (6) | 0.228 (9) | −0.043 (5) | 0.113 (7) | 0.017 (6) |
F3 | 0.162 (7) | 0.149 (7) | 0.24 (1) | 0.029 (6) | 0.121 (8) | −0.032 (7) |
F4 | 0.25 (1) | 0.101 (5) | 0.150 (7) | −0.021 (6) | 0.106 (7) | 0.037 (5) |
F5 | 0.084 (4) | 0.202 (8) | 0.174 (7) | −0.022 (5) | 0.071 (5) | −0.070 (6) |
F6 | 0.153 (6) | 0.117 (5) | 0.193 (7) | −0.063 (5) | 0.115 (6) | −0.094 (5) |
O1 | 0.21 (1) | 0.177 (10) | 0.26 (1) | 0.147 (9) | 0.14 (1) | 0.088 (9) |
O2 | 0.150 (7) | 0.129 (7) | 0.091 (5) | −0.033 (6) | 0.067 (5) | 0.010 (5) |
O3 | 0.107 (7) | 0.30 (1) | 0.140 (8) | −0.061 (8) | 0.048 (6) | −0.136 (9) |
O4 | 0.053 (4) | 0.140 (7) | 0.127 (6) | 0.006 (4) | 0.028 (4) | −0.025 (5) |
O5 | 0.153 (7) | 0.143 (7) | 0.055 (4) | 0.045 (6) | 0.051 (4) | 0.022 (4) |
O6 | 0.146 (6) | 0.076 (4) | 0.071 (4) | 0.005 (4) | 0.051 (4) | −0.021 (3) |
O7 | 0.125 (6) | 0.094 (5) | 0.072 (4) | 0.005 (4) | 0.035 (4) | 0.015 (4) |
O8 | 0.183 (10) | 0.110 (7) | 0.167 (9) | −0.051 (7) | 0.006 (7) | 0.063 (7) |
N1 | 0.078 (5) | 0.056 (4) | 0.077 (5) | 0.000 (4) | 0.030 (4) | 0.008 (4) |
C1 | 0.030 (3) | 0.041 (4) | 0.050 (4) | −0.005 (3) | 0.017 (3) | −0.001 (3) |
C2 | 0.043 (4) | 0.040 (4) | 0.056 (4) | −0.003 (3) | 0.029 (3) | −0.002 (3) |
C3 | 0.042 (4) | 0.032 (3) | 0.047 (4) | −0.003 (3) | 0.018 (3) | −0.005 (3) |
C4 | 0.048 (4) | 0.042 (4) | 0.058 (4) | −0.010 (3) | 0.023 (3) | 0.003 (3) |
C5 | 0.054 (4) | 0.049 (4) | 0.047 (4) | 0.004 (3) | 0.030 (3) | −0.001 (3) |
C6 | 0.056 (4) | 0.044 (4) | 0.036 (4) | 0.005 (3) | 0.026 (3) | 0.001 (3) |
C7 | 0.047 (4) | 0.048 (4) | 0.052 (4) | 0.000 (3) | 0.030 (3) | 0.004 (3) |
C8 | 0.036 (4) | 0.054 (4) | 0.056 (4) | −0.005 (3) | 0.021 (3) | 0.002 (3) |
C9 | 0.048 (4) | 0.067 (5) | 0.054 (5) | 0.000 (4) | −0.002 (4) | 0.011 (4) |
C10 | 0.070 (5) | 0.054 (4) | 0.034 (4) | −0.005 (4) | 0.013 (3) | 0.001 (3) |
C11 | 0.057 (4) | 0.060 (5) | 0.055 (4) | 0.004 (4) | 0.030 (4) | −0.011 (4) |
C12 | 0.058 (4) | 0.037 (4) | 0.036 (3) | 0.011 (3) | 0.016 (3) | −0.004 (3) |
C13 | 0.103 (8) | 0.056 (6) | 0.14 (1) | −0.022 (6) | 0.070 (8) | −0.036 (6) |
C14 | 0.085 (7) | 0.101 (8) | 0.103 (8) | −0.024 (6) | 0.059 (7) | −0.028 (7) |
C15 | 0.081 (7) | 0.108 (8) | 0.096 (8) | −0.002 (6) | 0.026 (6) | −0.012 (6) |
Geometric parameters (Å, º) top
Ag1—S1 | 2.596 (2) | O8—N1 | 1.193 (10) |
Ag1—S2 | 2.660 (2) | N1—C15 | 1.43 (1) |
Ag1—S3 | 2.571 (2) | C1—C2 | 1.511 (9) |
Ag1—S4i | 2.460 (2) | C1—H1 | 0.950 |
Ag2—S1 | 2.443 (2) | C1—H2 | 0.950 |
Ag2—S4 | 2.645 (2) | C2—H3 | 0.950 |
Ag2—S5 | 2.560 (2) | C2—H4 | 0.950 |
Ag2—S6 | 2.577 (2) | C3—C4 | 1.520 (9) |
S1—C1 | 1.824 (6) | C3—H5 | 0.950 |
S1—C6 | 1.822 (6) | C3—H6 | 0.950 |
S2—C2 | 1.821 (7) | C4—H7 | 0.950 |
S2—C3 | 1.811 (7) | C4—H8 | 0.950 |
S3—C4 | 1.814 (7) | C5—C6 | 1.511 (9) |
S3—C5 | 1.824 (7) | C5—H9 | 0.950 |
S4—C7 | 1.834 (7) | C5—H10 | 0.950 |
S4—C12 | 1.828 (6) | C6—H11 | 0.950 |
S5—C8 | 1.814 (7) | C6—H12 | 0.950 |
S5—C9 | 1.816 (9) | C7—C8 | 1.516 (9) |
S6—C10 | 1.801 (8) | C7—H13 | 0.950 |
S6—C11 | 1.796 (8) | C7—H14 | 0.950 |
S7—O1 | 1.381 (8) | C8—H15 | 0.950 |
S7—O2 | 1.410 (8) | C8—H16 | 0.950 |
S7—O3 | 1.359 (8) | C9—C10 | 1.50 (1) |
S7—C13 | 1.75 (1) | C9—H17 | 0.950 |
S8—O4 | 1.417 (7) | C9—H18 | 0.950 |
S8—O5 | 1.423 (6) | C10—H19 | 0.950 |
S8—O6 | 1.415 (6) | C10—H20 | 0.950 |
S8—C14 | 1.79 (1) | C11—C12 | 1.50 (1) |
F1—C13 | 1.25 (1) | C11—H21 | 0.950 |
F2—C13 | 1.26 (1) | C11—H22 | 0.950 |
F3—C13 | 1.44 (1) | C12—H23 | 0.950 |
F4—C14 | 1.30 (1) | C12—H24 | 0.950 |
F5—C14 | 1.34 (1) | C15—H25 | 0.950 |
F6—C14 | 1.31 (1) | C15—H26 | 0.950 |
O7—N1 | 1.188 (9) | C15—H27 | 0.950 |
| | | |
S1—Ag1—S2 | 82.71 (5) | S3—C4—H8 | 107.3 |
S1—Ag1—S3 | 84.21 (5) | C3—C4—H7 | 107.3 |
S1—Ag1—S4i | 133.82 (5) | C3—C4—H8 | 107.3 |
S2—Ag1—S3 | 83.96 (5) | H7—C4—H8 | 109.5 |
S2—Ag1—S4i | 119.15 (6) | S3—C5—C6 | 115.3 (5) |
S3—Ag1—S4i | 134.47 (6) | S3—C5—H9 | 108.0 |
S1—Ag2—S4 | 132.32 (5) | S3—C5—H10 | 108.0 |
S1—Ag2—S5 | 131.98 (6) | C6—C5—H9 | 108.0 |
S1—Ag2—S6 | 123.01 (6) | C6—C5—H10 | 108.0 |
S4—Ag2—S5 | 83.76 (6) | H9—C5—H10 | 109.5 |
S4—Ag2—S6 | 83.47 (5) | S1—C6—C5 | 116.6 (4) |
S5—Ag2—S6 | 85.60 (6) | S1—C6—H11 | 107.7 |
Ag1—S1—Ag2 | 134.02 (7) | S1—C6—H12 | 107.7 |
Ag1—S1—C1 | 104.4 (2) | C5—C6—H11 | 107.7 |
Ag1—S1—C6 | 97.7 (2) | C5—C6—H12 | 107.7 |
Ag2—S1—C1 | 108.9 (2) | H11—C6—H12 | 109.5 |
Ag2—S1—C6 | 104.3 (2) | S4—C7—C8 | 116.8 (5) |
C1—S1—C6 | 103.5 (3) | S4—C7—H13 | 107.6 |
Ag1—S2—C2 | 97.6 (2) | S4—C7—H14 | 107.6 |
Ag1—S2—C3 | 101.6 (2) | C8—C7—H13 | 107.6 |
C2—S2—C3 | 102.4 (3) | C8—C7—H14 | 107.6 |
Ag1—S3—C4 | 99.3 (2) | H13—C7—H14 | 109.5 |
Ag1—S3—C5 | 103.1 (2) | S5—C8—C7 | 115.5 (5) |
C4—S3—C5 | 102.6 (3) | S5—C8—H15 | 108.0 |
Ag1i—S4—Ag2 | 139.36 (7) | S5—C8—H16 | 108.0 |
Ag1i—S4—C7 | 106.7 (2) | C7—C8—H15 | 108.0 |
Ag1i—S4—C12 | 103.2 (2) | C7—C8—H16 | 108.0 |
Ag2—S4—C7 | 97.8 (2) | H15—C8—H16 | 109.5 |
Ag2—S4—C12 | 101.8 (2) | S5—C9—C10 | 118.5 (5) |
C7—S4—C12 | 103.6 (3) | S5—C9—H17 | 107.2 |
Ag2—S5—C8 | 104.3 (2) | S5—C9—H18 | 107.2 |
Ag2—S5—C9 | 96.6 (3) | C10—C9—H17 | 107.2 |
C8—S5—C9 | 102.5 (4) | C10—C9—H18 | 107.2 |
Ag2—S6—C10 | 101.7 (3) | H17—C9—H18 | 109.5 |
Ag2—S6—C11 | 98.9 (2) | S6—C10—C9 | 115.6 (5) |
C10—S6—C11 | 103.3 (3) | S6—C10—H19 | 107.9 |
O1—S7—O2 | 108.9 (7) | S6—C10—H20 | 107.9 |
O1—S7—O3 | 115.3 (8) | C9—C10—H19 | 107.9 |
O1—S7—C13 | 101.8 (6) | C9—C10—H20 | 107.9 |
O2—S7—O3 | 117.0 (7) | H19—C10—H20 | 109.5 |
O2—S7—C13 | 105.2 (5) | S6—C11—C12 | 118.3 (5) |
O3—S7—C13 | 107.0 (6) | S6—C11—H21 | 107.2 |
O4—S8—O5 | 114.1 (5) | S6—C11—H22 | 107.2 |
O4—S8—O6 | 115.9 (4) | C12—C11—H21 | 107.2 |
O4—S8—C14 | 103.0 (5) | C12—C11—H22 | 107.2 |
O5—S8—O6 | 114.9 (4) | H21—C11—H22 | 109.5 |
O5—S8—C14 | 104.2 (6) | S4—C12—C11 | 114.2 (5) |
O6—S8—C14 | 102.5 (4) | S4—C12—H23 | 108.3 |
O7—N1—O8 | 120.3 (9) | S4—C12—H24 | 108.3 |
O7—N1—C15 | 122.8 (8) | C11—C12—H23 | 108.3 |
O8—N1—C15 | 116.8 (9) | C11—C12—H24 | 108.3 |
S1—C1—C2 | 113.5 (4) | H23—C12—H24 | 109.5 |
S1—C1—H1 | 108.5 | S7—C13—F1 | 117.8 (8) |
S1—C1—H2 | 108.5 | S7—C13—F2 | 118.9 (8) |
C2—C1—H1 | 108.5 | S7—C13—F3 | 104.9 (9) |
C2—C1—H2 | 108.5 | F1—C13—F2 | 111 (1) |
H1—C1—H2 | 109.5 | F1—C13—F3 | 100.2 (9) |
S2—C2—C1 | 117.2 (4) | F2—C13—F3 | 99.9 (9) |
S2—C2—H3 | 107.5 | S8—C14—F4 | 112.1 (8) |
S2—C2—H4 | 107.5 | S8—C14—F5 | 109.1 (9) |
C1—C2—H3 | 107.5 | S8—C14—F6 | 112.9 (7) |
C1—C2—H4 | 107.5 | F4—C14—F5 | 103.8 (9) |
H3—C2—H4 | 109.5 | F4—C14—F6 | 110 (1) |
S2—C3—C4 | 115.6 (5) | F5—C14—F6 | 107.7 (9) |
S2—C3—H5 | 107.9 | N1—C15—H25 | 109.5 |
S2—C3—H6 | 107.9 | N1—C15—H26 | 109.5 |
C4—C3—H5 | 107.9 | N1—C15—H27 | 109.5 |
C4—C3—H6 | 107.9 | H25—C15—H26 | 109.5 |
H5—C3—H6 | 109.5 | H25—C15—H27 | 109.5 |
S3—C4—C3 | 118.1 (4) | H26—C15—H27 | 109.5 |
S3—C4—H7 | 107.3 | | |
Symmetry code: (i) −x, −y, −z+1. |
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