![e logo](https://journals.iucr.org/logos/jicons/e_36x36.png)
![...](/logos/entities/ctdot_rmgif.gif)
![...](/logos/entities/ctdot_rmgif.gif)
Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806028261/lh2141sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S1600536806028261/lh2141Isup2.hkl |
CCDC reference: 621403
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean
(C-C) = 0.004 Å
- R factor = 0.023
- wR factor = 0.060
- Data-to-parameter ratio = 12.6
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.58 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C7 - C8 .. 6.07 su
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _reflns_number_total 3362 Count of symmetry unique reflns 1997 Completeness (_total/calc) 168.35% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1365 Fraction of Friedel pairs measured 0.684 Are heavy atom types Z>Si present yes PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: APEXII (Bruker, 2003); cell refinement: SAINT (Bruker, 2001; data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001) and DIAMOND (Brandenburg & Berndt, 1999); software used to prepare material for publication: SHELXTL.
[Zn(C10H8NO3S)2(C12H8N2)2] | Dx = 1.517 Mg m−3 |
Mr = 870.25 | Mo Kα radiation, λ = 0.71073 Å |
Tetragonal, P41212 | Cell parameters from 7547 reflections |
Hall symbol: P 4abw 2nw | θ = 2.3–24.3° |
a = 12.4631 (7) Å | µ = 0.82 mm−1 |
c = 24.538 (3) Å | T = 293 K |
V = 3811.4 (6) Å3 | Block, pale-yellow |
Z = 4 | 0.28 × 0.20 × 0.18 mm |
F(000) = 1792 |
Bruker APEX-II CCD area-detector diffractometer | 3362 independent reflections |
Radiation source: fine-focus sealed tube | 3176 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.029 |
φ and ω scans | θmax = 25.0°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −13→14 |
Tmin = 0.822, Tmax = 0.864 | k = −14→14 |
20667 measured reflections | l = −17→29 |
Refinement on F2 | H-atom parameters constrained |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0281P)2 + 0.6697P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.023 | (Δ/σ)max = 0.001 |
wR(F2) = 0.060 | Δρmax = 0.19 e Å−3 |
S = 1.05 | Δρmin = −0.23 e Å−3 |
3362 reflections | Absolute structure: Flack (1983), 1365 Friedel pairs |
267 parameters | Absolute structure parameter: 0.017 (10) |
0 restraints |
Experimental. IR (KBr pellet, cm-1): 3448 (versus), 3345 (versus), 3058 (m), 1426 (versus), 1227 (versus), 1176 (versus), 1037 (versus), 853 (versus), 805 (versus), 726 (versus), 678 (versus), 624 (versus). |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Zn1 | −0.031023 (17) | 0.968977 (17) | 0.0000 | 0.03337 (9) | |
S1 | −0.03485 (5) | 0.71089 (4) | 0.03622 (2) | 0.03471 (12) | |
O1 | −0.07379 (13) | 0.65339 (13) | 0.08274 (6) | 0.0511 (4) | |
O2 | −0.05517 (11) | 0.82563 (11) | 0.04210 (6) | 0.0428 (4) | |
O3 | −0.07541 (15) | 0.66941 (15) | −0.01442 (7) | 0.0622 (5) | |
N1 | 0.13947 (13) | 0.97660 (13) | 0.02063 (7) | 0.0370 (4) | |
N3 | 0.1156 (2) | 0.61597 (19) | −0.05288 (9) | 0.0734 (7) | |
H3A | 0.0471 | 0.6194 | −0.0567 | 0.088* | |
H3B | 0.1545 | 0.5890 | −0.0784 | 0.088* | |
C1 | 0.15585 (16) | 0.90480 (15) | −0.06917 (8) | 0.0352 (4) | |
C2 | 0.20471 (16) | 0.94234 (15) | −0.02010 (9) | 0.0366 (5) | |
C3 | 0.18451 (19) | 1.01208 (18) | 0.06576 (10) | 0.0504 (6) | |
H3 | 0.1405 | 1.0354 | 0.0940 | 0.060* | |
C4 | 0.2960 (2) | 1.0162 (2) | 0.07302 (12) | 0.0636 (7) | |
H4 | 0.3248 | 1.0422 | 0.1054 | 0.076* | |
C5 | 0.36105 (19) | 0.9822 (2) | 0.03279 (13) | 0.0627 (7) | |
H5 | 0.4351 | 0.9844 | 0.0373 | 0.075* | |
C6 | 0.31689 (17) | 0.94333 (17) | −0.01598 (11) | 0.0490 (6) | |
C7 | 0.3803 (2) | 0.9056 (2) | −0.06147 (13) | 0.0627 (8) | |
H7 | 0.4547 | 0.9063 | −0.0590 | 0.075* | |
C8 | 0.3337 (2) | 0.8699 (2) | −0.10672 (13) | 0.0595 (7) | |
H8 | 0.3764 | 0.8460 | −0.1353 | 0.071* | |
C9 | 0.22041 (19) | 0.86751 (17) | −0.11243 (10) | 0.0464 (6) | |
C10 | 0.1678 (2) | 0.83126 (19) | −0.15952 (10) | 0.0579 (7) | |
H10 | 0.2072 | 0.8064 | −0.1891 | 0.069* | |
C11 | 0.0590 (2) | 0.8327 (2) | −0.16162 (10) | 0.0592 (7) | |
H11 | 0.0233 | 0.8086 | −0.1926 | 0.071* | |
C13 | 0.10787 (17) | 0.69811 (16) | 0.03687 (9) | 0.0366 (5) | |
C14 | 0.1622 (2) | 0.65313 (17) | −0.00673 (11) | 0.0496 (6) | |
C15 | 0.2762 (2) | 0.6446 (2) | −0.00242 (14) | 0.0705 (8) | |
H15 | 0.3145 | 0.6135 | −0.0309 | 0.085* | |
C16 | 0.3293 (2) | 0.6797 (2) | 0.04111 (15) | 0.0729 (9) | |
H16 | 0.4035 | 0.6718 | 0.0422 | 0.087* | |
C17 | 0.2765 (2) | 0.7290 (2) | 0.08630 (11) | 0.0566 (6) | |
C18 | 0.3323 (2) | 0.7685 (3) | 0.13177 (16) | 0.0800 (10) | |
H18 | 0.4068 | 0.7633 | 0.1327 | 0.096* | |
C19 | 0.2805 (3) | 0.8138 (3) | 0.17412 (14) | 0.0905 (11) | |
H19 | 0.3188 | 0.8400 | 0.2038 | 0.109* | |
C20 | 0.1693 (3) | 0.8208 (3) | 0.17302 (11) | 0.0786 (9) | |
H20 | 0.1332 | 0.8510 | 0.2025 | 0.094* | |
C21 | 0.1121 (2) | 0.7842 (2) | 0.12939 (9) | 0.0509 (6) | |
H21 | 0.0378 | 0.7907 | 0.1296 | 0.061* | |
C22 | 0.16295 (17) | 0.73651 (17) | 0.08380 (9) | 0.0402 (5) | |
N2 | 0.04732 (13) | 0.90688 (13) | −0.07208 (7) | 0.0368 (4) | |
C12 | 0.0013 (2) | 0.87050 (18) | −0.11696 (10) | 0.0494 (6) | |
H12 | −0.0733 | 0.8701 | −0.1188 | 0.059* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.02955 (11) | 0.02955 (11) | 0.04099 (18) | 0.00167 (13) | 0.00490 (10) | −0.00490 (10) |
S1 | 0.0410 (3) | 0.0310 (2) | 0.0321 (2) | −0.0023 (2) | −0.0011 (2) | 0.0001 (2) |
O1 | 0.0533 (10) | 0.0496 (9) | 0.0503 (9) | −0.0066 (7) | 0.0097 (8) | 0.0128 (8) |
O2 | 0.0429 (9) | 0.0343 (8) | 0.0511 (9) | 0.0050 (6) | −0.0012 (7) | 0.0042 (7) |
O3 | 0.0699 (11) | 0.0680 (12) | 0.0488 (11) | −0.0049 (9) | −0.0151 (8) | −0.0155 (9) |
N1 | 0.0337 (8) | 0.0284 (8) | 0.0488 (10) | −0.0013 (7) | −0.0014 (7) | −0.0032 (8) |
N3 | 0.0983 (19) | 0.0686 (15) | 0.0533 (13) | −0.0089 (13) | 0.0304 (13) | −0.0229 (12) |
C1 | 0.0369 (11) | 0.0253 (10) | 0.0434 (11) | 0.0012 (8) | 0.0099 (9) | 0.0028 (9) |
C2 | 0.0303 (10) | 0.0241 (10) | 0.0553 (13) | 0.0001 (7) | 0.0080 (9) | 0.0045 (9) |
C3 | 0.0518 (13) | 0.0402 (12) | 0.0591 (15) | −0.0008 (10) | −0.0052 (12) | −0.0127 (11) |
C4 | 0.0596 (16) | 0.0498 (15) | 0.0814 (19) | −0.0070 (12) | −0.0278 (15) | −0.0091 (14) |
C5 | 0.0354 (12) | 0.0515 (15) | 0.101 (2) | −0.0025 (11) | −0.0114 (14) | 0.0031 (15) |
C6 | 0.0322 (11) | 0.0383 (12) | 0.0765 (17) | −0.0008 (9) | 0.0039 (11) | 0.0115 (11) |
C7 | 0.0324 (13) | 0.0602 (16) | 0.096 (2) | 0.0075 (11) | 0.0234 (14) | 0.0177 (16) |
C8 | 0.0497 (15) | 0.0582 (16) | 0.0705 (17) | 0.0102 (12) | 0.0317 (14) | 0.0068 (14) |
C9 | 0.0500 (14) | 0.0327 (11) | 0.0564 (14) | 0.0052 (10) | 0.0212 (11) | 0.0068 (10) |
C10 | 0.087 (2) | 0.0406 (14) | 0.0466 (13) | 0.0083 (12) | 0.0205 (14) | −0.0056 (11) |
C11 | 0.078 (2) | 0.0530 (14) | 0.0463 (14) | 0.0023 (13) | 0.0023 (13) | −0.0107 (11) |
C13 | 0.0423 (11) | 0.0294 (10) | 0.0381 (12) | 0.0052 (9) | 0.0077 (10) | 0.0065 (9) |
C14 | 0.0610 (14) | 0.0328 (11) | 0.0550 (14) | 0.0005 (10) | 0.0211 (13) | −0.0004 (11) |
C15 | 0.0651 (17) | 0.0565 (15) | 0.090 (2) | 0.0125 (13) | 0.0359 (18) | −0.0020 (17) |
C16 | 0.0391 (14) | 0.0670 (18) | 0.113 (3) | 0.0145 (12) | 0.0179 (16) | 0.0219 (18) |
C17 | 0.0417 (13) | 0.0569 (15) | 0.0712 (16) | 0.0056 (10) | −0.0027 (13) | 0.0239 (13) |
C18 | 0.0480 (16) | 0.091 (2) | 0.101 (3) | −0.0046 (15) | −0.0303 (17) | 0.036 (2) |
C19 | 0.087 (3) | 0.114 (3) | 0.071 (2) | −0.014 (2) | −0.045 (2) | 0.007 (2) |
C20 | 0.083 (2) | 0.110 (3) | 0.0431 (14) | −0.0038 (18) | −0.0207 (15) | −0.0036 (16) |
C21 | 0.0505 (14) | 0.0655 (16) | 0.0366 (12) | 0.0018 (12) | −0.0062 (10) | 0.0014 (11) |
C22 | 0.0394 (11) | 0.0386 (11) | 0.0424 (12) | 0.0043 (9) | −0.0020 (10) | 0.0135 (10) |
N2 | 0.0347 (10) | 0.0317 (8) | 0.0441 (10) | 0.0009 (7) | 0.0056 (8) | −0.0050 (7) |
C12 | 0.0518 (15) | 0.0460 (13) | 0.0506 (14) | −0.0001 (10) | −0.0036 (11) | −0.0093 (11) |
Zn1—O2i | 2.0855 (14) | C7—H7 | 0.9300 |
Zn1—O2 | 2.0855 (14) | C8—C9 | 1.420 (4) |
Zn1—N2i | 2.1634 (16) | C8—H8 | 0.9300 |
Zn1—N2 | 2.1634 (16) | C9—C10 | 1.404 (4) |
Zn1—N1i | 2.1865 (16) | C10—C11 | 1.357 (4) |
Zn1—N1 | 2.1865 (16) | C10—H10 | 0.9300 |
S1—O1 | 1.4324 (16) | C11—C12 | 1.393 (3) |
S1—O3 | 1.4377 (16) | C11—H11 | 0.9300 |
S1—O2 | 1.4595 (14) | C13—C14 | 1.385 (3) |
S1—C13 | 1.786 (2) | C13—C22 | 1.423 (3) |
N1—C3 | 1.318 (3) | C14—C15 | 1.429 (4) |
N1—C2 | 1.357 (3) | C15—C16 | 1.330 (4) |
N3—C14 | 1.355 (3) | C15—H15 | 0.9300 |
N3—H3A | 0.8600 | C16—C17 | 1.429 (4) |
N3—H3B | 0.8600 | C16—H16 | 0.9300 |
C1—N2 | 1.355 (3) | C17—C18 | 1.404 (4) |
C1—C9 | 1.411 (3) | C17—C22 | 1.420 (3) |
C1—C2 | 1.428 (3) | C18—C19 | 1.347 (5) |
C2—C6 | 1.402 (3) | C18—H18 | 0.9300 |
C3—C4 | 1.402 (3) | C19—C20 | 1.390 (5) |
C3—H3 | 0.9300 | C19—H19 | 0.9300 |
C4—C5 | 1.346 (4) | C20—C21 | 1.364 (4) |
C4—H4 | 0.9300 | C20—H20 | 0.9300 |
C5—C6 | 1.403 (4) | C21—C22 | 1.416 (3) |
C5—H5 | 0.9300 | C21—H21 | 0.9300 |
C6—C7 | 1.446 (4) | N2—C12 | 1.322 (3) |
C7—C8 | 1.329 (4) | C12—H12 | 0.9300 |
O2i—Zn1—O2 | 89.89 (8) | C7—C8—C9 | 121.6 (2) |
O2i—Zn1—N2i | 99.42 (6) | C7—C8—H8 | 119.2 |
O2—Zn1—N2i | 85.99 (6) | C9—C8—H8 | 119.2 |
O2i—Zn1—N2 | 85.99 (6) | C10—C9—C1 | 117.3 (2) |
O2—Zn1—N2 | 99.42 (6) | C10—C9—C8 | 123.6 (2) |
N2i—Zn1—N2 | 172.41 (9) | C1—C9—C8 | 119.1 (2) |
O2i—Zn1—N1i | 93.60 (6) | C11—C10—C9 | 119.6 (2) |
O2—Zn1—N1i | 162.46 (6) | C11—C10—H10 | 120.2 |
N2i—Zn1—N1i | 76.48 (7) | C9—C10—H10 | 120.2 |
N2—Zn1—N1i | 97.97 (6) | C10—C11—C12 | 119.4 (2) |
O2i—Zn1—N1 | 162.46 (6) | C10—C11—H11 | 120.3 |
O2—Zn1—N1 | 93.60 (6) | C12—C11—H11 | 120.3 |
N2i—Zn1—N1 | 97.97 (6) | C14—C13—C22 | 121.7 (2) |
N2—Zn1—N1 | 76.48 (7) | C14—C13—S1 | 121.10 (19) |
N1i—Zn1—N1 | 88.23 (9) | C22—C13—S1 | 117.23 (15) |
O1—S1—O3 | 112.94 (10) | N3—C14—C13 | 125.1 (2) |
O1—S1—O2 | 110.65 (10) | N3—C14—C15 | 117.6 (2) |
O3—S1—O2 | 112.13 (10) | C13—C14—C15 | 117.4 (3) |
O1—S1—C13 | 106.60 (10) | C16—C15—C14 | 121.9 (3) |
O3—S1—C13 | 109.02 (11) | C16—C15—H15 | 119.0 |
O2—S1—C13 | 105.03 (9) | C14—C15—H15 | 119.0 |
S1—O2—Zn1 | 139.95 (10) | C15—C16—C17 | 122.4 (2) |
C3—N1—C2 | 117.98 (18) | C15—C16—H16 | 118.8 |
C3—N1—Zn1 | 128.54 (15) | C17—C16—H16 | 118.8 |
C2—N1—Zn1 | 113.45 (13) | C18—C17—C22 | 120.4 (3) |
C14—N3—H3A | 120.0 | C18—C17—C16 | 122.7 (3) |
C14—N3—H3B | 120.0 | C22—C17—C16 | 117.0 (3) |
H3A—N3—H3B | 120.0 | C19—C18—C17 | 121.5 (3) |
N2—C1—C9 | 122.4 (2) | C19—C18—H18 | 119.3 |
N2—C1—C2 | 117.65 (17) | C17—C18—H18 | 119.3 |
C9—C1—C2 | 119.94 (19) | C18—C19—C20 | 119.3 (3) |
N1—C2—C6 | 122.8 (2) | C18—C19—H19 | 120.3 |
N1—C2—C1 | 117.93 (18) | C20—C19—H19 | 120.3 |
C6—C2—C1 | 119.3 (2) | C21—C20—C19 | 121.0 (3) |
N1—C3—C4 | 122.8 (2) | C21—C20—H20 | 119.5 |
N1—C3—H3 | 118.6 | C19—C20—H20 | 119.5 |
C4—C3—H3 | 118.6 | C20—C21—C22 | 121.8 (3) |
C5—C4—C3 | 119.5 (2) | C20—C21—H21 | 119.1 |
C5—C4—H4 | 120.3 | C22—C21—H21 | 119.1 |
C3—C4—H4 | 120.3 | C21—C22—C17 | 116.1 (2) |
C4—C5—C6 | 119.9 (2) | C21—C22—C13 | 124.4 (2) |
C4—C5—H5 | 120.1 | C17—C22—C13 | 119.6 (2) |
C6—C5—H5 | 120.1 | C12—N2—C1 | 118.09 (18) |
C2—C6—C5 | 117.1 (2) | C12—N2—Zn1 | 127.43 (15) |
C2—C6—C7 | 119.1 (2) | C1—N2—Zn1 | 114.48 (13) |
C5—C6—C7 | 123.8 (2) | N2—C12—C11 | 123.2 (2) |
C8—C7—C6 | 121.0 (2) | N2—C12—H12 | 118.4 |
C8—C7—H7 | 119.5 | C11—C12—H12 | 118.4 |
C6—C7—H7 | 119.5 | ||
O1—S1—O2—Zn1 | 179.80 (13) | C9—C10—C11—C12 | 0.2 (4) |
O3—S1—O2—Zn1 | −53.13 (17) | O1—S1—C13—C14 | 121.71 (18) |
C13—S1—O2—Zn1 | 65.13 (16) | O3—S1—C13—C14 | −0.5 (2) |
O2i—Zn1—O2—S1 | 86.42 (15) | O2—S1—C13—C14 | −120.83 (18) |
N2i—Zn1—O2—S1 | −174.13 (15) | O1—S1—C13—C22 | −58.62 (18) |
N2—Zn1—O2—S1 | 0.50 (16) | O3—S1—C13—C22 | 179.18 (16) |
N1i—Zn1—O2—S1 | −171.91 (15) | O2—S1—C13—C22 | 58.84 (18) |
N1—Zn1—O2—S1 | −76.38 (15) | C22—C13—C14—N3 | −179.3 (2) |
O2i—Zn1—N1—C3 | 176.73 (18) | S1—C13—C14—N3 | 0.4 (3) |
O2—Zn1—N1—C3 | −82.17 (19) | C22—C13—C14—C15 | 1.3 (3) |
N2i—Zn1—N1—C3 | 4.28 (19) | S1—C13—C14—C15 | −179.07 (18) |
N2—Zn1—N1—C3 | 179.0 (2) | N3—C14—C15—C16 | 179.4 (3) |
N1i—Zn1—N1—C3 | 80.37 (18) | C13—C14—C15—C16 | −1.1 (4) |
O2i—Zn1—N1—C2 | −1.3 (3) | C14—C15—C16—C17 | −0.5 (4) |
O2—Zn1—N1—C2 | 99.85 (13) | C15—C16—C17—C18 | −178.5 (3) |
N2i—Zn1—N1—C2 | −173.70 (13) | C15—C16—C17—C22 | 1.9 (4) |
N2—Zn1—N1—C2 | 1.02 (13) | C22—C17—C18—C19 | 0.3 (5) |
N1i—Zn1—N1—C2 | −97.61 (14) | C16—C17—C18—C19 | −179.3 (3) |
C3—N1—C2—C6 | 0.0 (3) | C17—C18—C19—C20 | 0.5 (5) |
Zn1—N1—C2—C6 | 178.19 (15) | C18—C19—C20—C21 | −1.0 (5) |
C3—N1—C2—C1 | −179.46 (18) | C19—C20—C21—C22 | 0.7 (5) |
Zn1—N1—C2—C1 | −1.2 (2) | C20—C21—C22—C17 | 0.1 (4) |
N2—C1—C2—N1 | 0.7 (3) | C20—C21—C22—C13 | −179.2 (3) |
C9—C1—C2—N1 | −179.44 (18) | C18—C17—C22—C21 | −0.6 (4) |
N2—C1—C2—C6 | −178.79 (18) | C16—C17—C22—C21 | 179.0 (2) |
C9—C1—C2—C6 | 1.1 (3) | C18—C17—C22—C13 | 178.7 (2) |
C2—N1—C3—C4 | 0.3 (3) | C16—C17—C22—C13 | −1.7 (3) |
Zn1—N1—C3—C4 | −177.56 (18) | C14—C13—C22—C21 | 179.3 (2) |
N1—C3—C4—C5 | −0.4 (4) | S1—C13—C22—C21 | −0.3 (3) |
C3—C4—C5—C6 | 0.2 (4) | C14—C13—C22—C17 | 0.1 (3) |
N1—C2—C6—C5 | −0.2 (3) | S1—C13—C22—C17 | −179.55 (17) |
C1—C2—C6—C5 | 179.22 (19) | C9—C1—N2—C12 | 1.3 (3) |
N1—C2—C6—C7 | −179.82 (19) | C2—C1—N2—C12 | −178.81 (18) |
C1—C2—C6—C7 | −0.4 (3) | C9—C1—N2—Zn1 | −179.61 (15) |
C4—C5—C6—C2 | 0.1 (4) | C2—C1—N2—Zn1 | 0.3 (2) |
C4—C5—C6—C7 | 179.7 (2) | O2i—Zn1—N2—C12 | −2.39 (18) |
C2—C6—C7—C8 | −0.2 (4) | O2—Zn1—N2—C12 | 86.83 (18) |
C5—C6—C7—C8 | −179.8 (2) | N1i—Zn1—N2—C12 | −95.47 (18) |
C6—C7—C8—C9 | 0.2 (4) | N1—Zn1—N2—C12 | 178.30 (19) |
N2—C1—C9—C10 | −0.3 (3) | O2i—Zn1—N2—C1 | 178.62 (14) |
C2—C1—C9—C10 | 179.77 (19) | O2—Zn1—N2—C1 | −92.15 (13) |
N2—C1—C9—C8 | 178.7 (2) | N1i—Zn1—N2—C1 | 85.54 (13) |
C2—C1—C9—C8 | −1.2 (3) | N1—Zn1—N2—C1 | −0.69 (13) |
C7—C8—C9—C10 | 179.5 (2) | C1—N2—C12—C11 | −1.5 (3) |
C7—C8—C9—C1 | 0.6 (4) | Zn1—N2—C12—C11 | 179.51 (17) |
C1—C9—C10—C11 | −0.4 (3) | C10—C11—C12—N2 | 0.8 (4) |
C8—C9—C10—C11 | −179.4 (2) |
Symmetry code: (i) y−1, x+1, −z. |
D—H···A | D—H | H···A | D···A | D—H···A |
N3—H3A···O3 | 0.86 | 1.95 | 2.646 (3) | 137 |
N3—H3B···O1ii | 0.86 | 2.19 | 2.894 (3) | 139 |
C12—H12···O2i | 0.93 | 2.45 | 3.004 (3) | 118 |
C21—H21···O1 | 0.93 | 2.49 | 3.055 (3) | 120 |
C21—H21···O2 | 0.93 | 2.48 | 3.033 (3) | 118 |
C7—H7···O1iii | 0.93 | 2.56 | 3.453 (3) | 162 |
C8—H8···O3iv | 0.93 | 2.54 | 3.394 (4) | 153 |
Symmetry codes: (i) y−1, x+1, −z; (ii) y−1/2, −x+1/2, z−1/4; (iii) y, x+1, −z; (iv) x+1/2, −y+3/2, −z−1/4. |
![](https://journals.iucr.org/logos/arrows/smarrr.png)
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register