Submitted:
19 April 2024
Posted:
22 April 2024
You are already at the latest version
A peer-reviewed article of this preprint also exists.
supplementary.pdf (2.92MB )
Compound | 3a | 4 | 6 |
Empirical formula | C9H18CuN6O9S | C9H16ClCuN5O9S | C13H18ClCuN5O3S |
Formula weight | 449.89 | 469.32 | 423.37 |
Temperature / K | 293(2) | 293(2) | 293(2) |
Wavelength / Å | 1.54184 | 1.54184 | 1.54184 |
Crystal system | Triclinic | Monoclinic | Orthorhombic |
Space group | P | P21/n | Pbca |
Unit cell dimensions | |||
a / Å | 9.039(4) | 9.747 | 12.8807(7) |
b / Å | 13.289(2) | 17.318 | 12.3524(5) |
c / Å | 14.880(2) | 9.807 | 20.9062(8) |
α / º | 81.526(8) | 90 | 90 |
β / º | 78.678(17) | 96.26 | 90 |
γ / º | 76.91(2) | 90 | 90 |
Volume / Å–3 | 1697.2(8) | 1645.5 | 3326.3(3) |
Z | 4 | 4 | 8 |
Calc. density / Mg/m3 | 1.761 | 1.894 | 1.691 |
Absorp. coefc. / mm–1 | 3.543 | 5.129 | 4.723 |
F(000) | 924 | 956 | 1736 |
Crystal size | 0.52 × 0.16 × 0.08 | 0.24 × 0.16 × 0.16 | 0.40 × 0.32 × 0.16 |
θ range / º | 3.046 − 71.935 | 5.108 − 72.910 | 4.229 − 72.923 |
Limiting indices / h,k,l | 0/11, −15/16, −17/18 | −12/12, 0/21, 0/12 | 0/15, 0/15, 0/25 |
Refl. collect / unique | 7116 / 6674 [Rint = 0.1085] |
2893 / 2729 [Rint = 0.0377] |
3557 / 3319 [Rint = 0.0258] |
Completeness 67.684 º | 100.0 | 81.4 | 100.0 |
Absorp. correct. | Psi-scan | Psi-scan | Psi-scan |
Max. /min. transm. | 1.000 / 0.340 | 1.000 / 0.753 | 1.000 / 0.488 |
Data / parameters | 6674 / 469 | 2729 / 235 | 3319 / 227 |
Goodness-of-fit on F2 | 1.028 | 1.190 | 1.050 |
Final R indices |
R1 = 0.0580, wR2 = 0.1577 |
R1 = 0.1069, wR2 = 0.2123 |
R1 = 0.0392, wR2 = 0.1059 |
R indices (all data) |
R1 = 0.1168, wR2 = 0.1871 |
R1 = 0.1370, wR2 = 0.2237 |
R1 = 0.0524, wR2 = 0.1123 |
Largest dif. peak/hole e.Å−3 | 0.896/−0.780 | 0.635/−0.733 | 0.556/-0.699 |
CCDC number |
3a | 4 | 6 | |
Cu(1)-O(11) | 1.912(3) | 1.897(8) | 1.9114(19) |
Cu(1)-N(12) | 1.961(4) | 1.929(9) | 1.959(2) |
Cu(1)-O(12) /O(1) /Cl(1) | 1.964(3) | 1.963(8) | 2.2338(7) |
Cu(1)-S(1) | 2.2487(14) | 2.247(3) | 2.2311(7) |
Cu(1)-O(14) /O(2) | 2.441(4) | 2.609(10) | |
Cu(2)-O(21) | 1.913(3) | ||
Cu(2)-N(22) | 1.947(4) | ||
Cu(2)-O(22) | 1.945(4) | ||
Cu(2)-S(2) | 2.2470(14) | ||
Cu(2)-O(24) | 2.477(4) | ||
O(11)-Cu(1)-N(12) | 91.03(14) | 91.6(3) | 87.90(8) |
O(11)-Cu(1)-O(12) /O(1) /Cl(1) | 85.98(14) | 86.1(3) | 91.19(6) |
N(12)-Cu(1)-O(12) /O(1) /Cl(1) | 173.12(17) | 170.1(4) | 178.41(7) |
O(11)-Cu(1)-S(1) | 168.82(12) | 171.4(3) | 172.67(7) |
N(12)-Cu(1)-S(1) | 88.39(11) | 88.6(3) | 87.50(6) |
O(12) /O(1) /Cl(1)-Cu(1)-S(1) | 93.34(10) | 92.3(3) | 93.28(3) |
O(11)-Cu(1)-O(14) /O(2) | 92.73(14) | 95.0(3) | |
N(12)-Cu(1)-O(14) /O(2) | 96.05(15) | 104.6(3) | |
O(12) /O(1) /Cl(1)-Cu(1)-O(14) /O(2) | 90.28(14 | 85.2(4) | |
S(1)-Cu(1)-O(14) /O(2) | 98.43(9) | 93.3(2) | |
O(21)-Cu(2)-O(22) | 85.97(16) | ||
O(21)-Cu(2)-N(22) | 91.38(15) | ||
O(22)-Cu(2)-N(22) | 177.17(19) | ||
O(21)-Cu(2)-S(2) | 162.62(13) | ||
O(22)-Cu(2)-S(2) | 94.18(12) | ||
N(22)-Cu(2)-S(2) | 88.04(12) | ||
O(21)-Cu(2)-O(24) | 95.59(14) | ||
O(22)-Cu(2)-O(24) | 93.39(19) | ||
N(22)-Cu(2)-O(24) | 87.87(15) | ||
S(2)-Cu(2)-O(24) | 101.74(10) |
System | (Ep)c[a] | (Ep)a[a] | (Ep)a -(Ep)c[b] | [(Ep)a +(Ep)c]/2[b] | (Ep/2)c[a] | (Ep/2)c + (Ep)c[b] | Eº’[a] | |
---|---|---|---|---|---|---|---|---|
1 | II | -0.708 | -0.371 | 0.337 | -0.539 | -0.518 | 0.190 | -0.679 |
2 | I | -0.234 | -0.170 | 0.064 | -0.205 | |||
II | -0.582 | -0.494 | 0.088 | -0.553 | ||||
3 | I | 0.057 | ||||||
II | -0.580 | -0.482 | 0.098 | -0.551 | ||||
6 | I | -0.250 | -0.184 | 0.066 | -0.221 | |||
II | -0.604 | -0.516 | 0.088 | -0.575 | ||||
7 | I | 0.074 | ||||||
II | -0.628 | -0.502 | 0.126 | -0.599 | ||||
8 | I | 0.085 | ||||||
II | -0.604 | -0.506 | 0.098 | -0.576 |
Disclaimer/Publisher’s Note: The statements, opinions and data contained in all publications are solely those of the individual author(s) and contributor(s) and not of MDPI and/or the editor(s). MDPI and/or the editor(s) disclaim responsibility for any injury to people or property resulting from any ideas, methods, instructions or products referred to in the content. |
Altmetrics
Downloads
85
Views
41
Comments
0
Subscription
Notify me about updates to this article or when a peer-reviewed version is published.
© 2025 MDPI (Basel, Switzerland) unless otherwise stated