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metal-organic compounds
The title compound, {[Zn(C8H4O4)(C21H15N3)]·H2O}n, is a one-dimensional polymeric complex bridged by centrosymmetric dicarboxylate dianions. Each Zn atom is five-coordinate, bonded to two carboxyl O atoms from the dicarboxylate dianions and to three N atoms from the heterocycle, which chelates to the Zn atom in a κ3N,N′,N′′ manner.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805000127/cv6436sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805000127/cv6436Isup2.hkl |
CCDC reference: 263537
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.007 Å
- R factor = 0.059
- wR factor = 0.151
- Data-to-parameter ratio = 15.6
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.854(10) ...... 3.00 su-Rat O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.86(4), Rep 0.856(10) ...... 4.00 su-Rat O1W -H1W2 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(4), Rep 0.860(10) ...... 4.00 su-Rat O1W -H2# 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion
Computing details top
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SMART; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
catena-Poly[[[(4'-phenyl-2,2':6',2''-terpyridine-κ3N,N',N'')zinc(II)]- µ-terephthalato-κ2O:O']
monohydrate] top
Crystal data top
[Zn(C8H4O4)(C21H15N3)]·H2O | Z = 2 |
Mr = 556.86 | F(000) = 572 |
Triclinic, P1 | Dx = 1.507 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.3325 (8) Å | Cell parameters from 2041 reflections |
b = 10.7217 (9) Å | θ = 2.5–21.8° |
c = 14.2612 (12) Å | µ = 1.05 mm−1 |
α = 77.400 (1)° | T = 295 K |
β = 71.961 (1)° | Needle, colourless |
γ = 65.437 (1)° | 0.29 × 0.09 × 0.08 mm |
V = 1227.44 (18) Å3 |
Data collection top
Bruker APEX area-detector diffractometer | 5482 independent reflections |
Radiation source: fine-focus sealed tube | 4213 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.029 |
φ and ω scans | θmax = 27.5°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −12→11 |
Tmin = 0.713, Tmax = 0.921 | k = −13→13 |
10674 measured reflections | l = −17→18 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.059 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.151 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.12 | w = 1/[σ2(Fo2) + (0.0746P)2] where P = (Fo2 + 2Fc2)/3 |
5482 reflections | (Δ/σ)max = 0.001 |
351 parameters | Δρmax = 0.53 e Å−3 |
3 restraints | Δρmin = −0.40 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Zn1 | 0.55742 (5) | 0.80056 (4) | 0.80567 (3) | 0.03709 (16) | |
O1 | 0.6874 (3) | 0.7143 (3) | 0.68536 (18) | 0.0489 (7) | |
O2 | 0.8503 (4) | 0.5453 (3) | 0.7677 (2) | 0.0670 (9) | |
O3 | 0.4106 (3) | 0.9897 (3) | 0.77249 (19) | 0.0503 (7) | |
O4 | 0.1823 (4) | 1.1036 (3) | 0.7250 (2) | 0.0617 (8) | |
O1W | 1.0925 (5) | 0.3219 (5) | 0.8351 (3) | 0.0839 (12) | |
H1W1 | 1.031 (4) | 0.397 (2) | 0.809 (3) | 0.066 (15)* | |
H1W2 | 1.067 (6) | 0.256 (3) | 0.830 (4) | 0.071 (19)* | |
N1 | 0.3846 (4) | 0.6989 (3) | 0.8445 (2) | 0.0438 (8) | |
N2 | 0.5113 (3) | 0.7594 (3) | 0.9581 (2) | 0.0350 (7) | |
N3 | 0.7246 (4) | 0.8593 (3) | 0.8443 (2) | 0.0407 (7) | |
C1 | 0.3308 (6) | 0.6656 (5) | 0.7803 (3) | 0.0543 (11) | |
H1 | 0.3655 | 0.6906 | 0.7130 | 0.065* | |
C2 | 0.2282 (5) | 0.5970 (5) | 0.8089 (3) | 0.0562 (11) | |
H2 | 0.1906 | 0.5782 | 0.7623 | 0.067* | |
C3 | 0.1804 (5) | 0.5557 (5) | 0.9083 (3) | 0.0608 (12) | |
H3 | 0.1125 | 0.5063 | 0.9296 | 0.073* | |
C4 | 0.2346 (5) | 0.5887 (4) | 0.9758 (3) | 0.0502 (10) | |
H4 | 0.2033 | 0.5624 | 1.0432 | 0.060* | |
C5 | 0.3352 (4) | 0.6609 (4) | 0.9416 (3) | 0.0377 (8) | |
C6 | 0.4022 (4) | 0.7033 (4) | 1.0072 (3) | 0.0383 (8) | |
C7 | 0.3563 (5) | 0.6868 (4) | 1.1099 (3) | 0.0415 (9) | |
H7 | 0.2802 | 0.6471 | 1.1430 | 0.050* | |
C8 | 0.4280 (4) | 0.7318 (4) | 1.1631 (3) | 0.0406 (9) | |
C9 | 0.5411 (4) | 0.7898 (4) | 1.1097 (3) | 0.0393 (8) | |
H9 | 0.5893 | 0.8211 | 1.1428 | 0.047* | |
C10 | 0.5821 (4) | 0.8011 (4) | 1.0075 (3) | 0.0372 (8) | |
C11 | 0.7058 (4) | 0.8580 (4) | 0.9421 (3) | 0.0377 (8) | |
C12 | 0.7962 (5) | 0.9018 (5) | 0.9773 (3) | 0.0531 (11) | |
H12 | 0.7805 | 0.9010 | 1.0451 | 0.064* | |
C13 | 0.9121 (6) | 0.9474 (5) | 0.9090 (4) | 0.0634 (13) | |
H13 | 0.9750 | 0.9780 | 0.9308 | 0.076* | |
C14 | 0.9330 (5) | 0.9472 (5) | 0.8099 (3) | 0.0557 (11) | |
H14 | 1.0113 | 0.9757 | 0.7634 | 0.067* | |
C15 | 0.8360 (5) | 0.9041 (5) | 0.7806 (3) | 0.0525 (10) | |
H15 | 0.8485 | 0.9062 | 0.7131 | 0.063* | |
C16 | 0.3821 (5) | 0.7180 (4) | 1.2732 (3) | 0.0421 (9) | |
C17 | 0.2233 (5) | 0.7366 (4) | 1.3264 (3) | 0.0497 (10) | |
H17 | 0.1441 | 0.7557 | 1.2930 | 0.060* | |
C18 | 0.1830 (6) | 0.7268 (5) | 1.4286 (3) | 0.0603 (12) | |
H18 | 0.0758 | 0.7428 | 1.4635 | 0.072* | |
C19 | 0.2990 (7) | 0.6937 (5) | 1.4791 (3) | 0.0665 (14) | |
H19 | 0.2712 | 0.6856 | 1.5481 | 0.080* | |
C20 | 0.4576 (7) | 0.6725 (5) | 1.4273 (3) | 0.0640 (13) | |
H20 | 0.5371 | 0.6483 | 1.4615 | 0.077* | |
C21 | 0.4990 (5) | 0.6870 (4) | 1.3249 (3) | 0.0489 (10) | |
H21 | 0.6052 | 0.6761 | 1.2905 | 0.059* | |
C22 | 0.8120 (4) | 0.6050 (4) | 0.6897 (3) | 0.0397 (8) | |
C23 | 0.8520 (4) | 0.6085 (4) | 0.5075 (3) | 0.0388 (8) | |
H23 | 0.7527 | 0.6823 | 0.5120 | 0.047* | |
C24 | 0.9103 (4) | 0.5502 (4) | 0.5916 (2) | 0.0351 (8) | |
C25 | 1.0596 (4) | 0.4421 (4) | 0.5834 (3) | 0.0405 (9) | |
H25 | 1.1009 | 0.4030 | 0.6391 | 0.049* | |
C26 | 0.3292 (5) | 1.0370 (4) | 0.7069 (3) | 0.0429 (9) | |
C27 | 0.5817 (5) | 1.0008 (4) | 0.5657 (3) | 0.0477 (10) | |
H27 | 0.6369 | 1.0019 | 0.6096 | 0.057* | |
C28 | 0.4197 (5) | 1.0149 (4) | 0.5997 (3) | 0.0404 (8) | |
C29 | 0.3388 (5) | 1.0148 (4) | 0.5331 (3) | 0.0475 (10) | |
H29 | 0.2300 | 1.0253 | 0.5550 | 0.057* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0409 (3) | 0.0384 (3) | 0.0265 (2) | −0.01083 (18) | −0.00405 (17) | −0.00720 (16) |
O1 | 0.0528 (16) | 0.0461 (16) | 0.0295 (13) | −0.0015 (13) | −0.0031 (12) | −0.0130 (11) |
O2 | 0.084 (2) | 0.0573 (19) | 0.0306 (15) | 0.0020 (16) | −0.0138 (15) | −0.0074 (13) |
O3 | 0.0638 (18) | 0.0382 (15) | 0.0428 (15) | −0.0079 (13) | −0.0197 (14) | −0.0057 (12) |
O4 | 0.0470 (17) | 0.069 (2) | 0.066 (2) | −0.0176 (16) | −0.0129 (15) | −0.0095 (16) |
O1W | 0.086 (3) | 0.082 (3) | 0.071 (2) | −0.001 (2) | −0.038 (2) | −0.016 (2) |
N1 | 0.0500 (19) | 0.0484 (19) | 0.0338 (16) | −0.0183 (16) | −0.0085 (14) | −0.0088 (14) |
N2 | 0.0375 (16) | 0.0356 (16) | 0.0309 (15) | −0.0131 (13) | −0.0069 (12) | −0.0048 (12) |
N3 | 0.0404 (17) | 0.0444 (18) | 0.0343 (16) | −0.0159 (14) | −0.0040 (13) | −0.0059 (13) |
C1 | 0.070 (3) | 0.060 (3) | 0.040 (2) | −0.029 (2) | −0.017 (2) | −0.0064 (19) |
C2 | 0.060 (3) | 0.067 (3) | 0.055 (3) | −0.025 (2) | −0.021 (2) | −0.019 (2) |
C3 | 0.062 (3) | 0.072 (3) | 0.062 (3) | −0.040 (3) | −0.003 (2) | −0.024 (2) |
C4 | 0.051 (2) | 0.061 (3) | 0.042 (2) | −0.028 (2) | 0.0009 (18) | −0.0153 (19) |
C5 | 0.0373 (19) | 0.0377 (19) | 0.0348 (19) | −0.0101 (16) | −0.0045 (15) | −0.0119 (15) |
C6 | 0.042 (2) | 0.038 (2) | 0.0360 (19) | −0.0148 (16) | −0.0104 (16) | −0.0063 (15) |
C7 | 0.047 (2) | 0.044 (2) | 0.0339 (19) | −0.0206 (18) | −0.0065 (16) | −0.0028 (16) |
C8 | 0.042 (2) | 0.041 (2) | 0.0326 (18) | −0.0100 (17) | −0.0087 (16) | −0.0030 (15) |
C9 | 0.045 (2) | 0.042 (2) | 0.0344 (19) | −0.0174 (17) | −0.0132 (16) | −0.0040 (16) |
C10 | 0.0370 (19) | 0.0311 (18) | 0.0386 (19) | −0.0086 (15) | −0.0103 (15) | −0.0010 (15) |
C11 | 0.0374 (19) | 0.0350 (19) | 0.0383 (19) | −0.0111 (16) | −0.0114 (15) | −0.0014 (15) |
C12 | 0.060 (3) | 0.065 (3) | 0.044 (2) | −0.031 (2) | −0.023 (2) | 0.005 (2) |
C13 | 0.067 (3) | 0.078 (3) | 0.063 (3) | −0.047 (3) | −0.024 (2) | 0.011 (2) |
C14 | 0.049 (2) | 0.060 (3) | 0.056 (3) | −0.027 (2) | −0.011 (2) | 0.009 (2) |
C15 | 0.050 (2) | 0.063 (3) | 0.043 (2) | −0.026 (2) | −0.0067 (19) | 0.000 (2) |
C16 | 0.058 (2) | 0.039 (2) | 0.0294 (18) | −0.0202 (18) | −0.0115 (17) | 0.0006 (15) |
C17 | 0.058 (3) | 0.061 (3) | 0.037 (2) | −0.032 (2) | −0.0106 (19) | −0.0003 (19) |
C18 | 0.078 (3) | 0.075 (3) | 0.037 (2) | −0.049 (3) | 0.002 (2) | −0.005 (2) |
C19 | 0.109 (4) | 0.084 (3) | 0.027 (2) | −0.062 (3) | −0.014 (2) | 0.002 (2) |
C20 | 0.095 (4) | 0.074 (3) | 0.045 (2) | −0.049 (3) | −0.034 (3) | 0.009 (2) |
C21 | 0.055 (2) | 0.052 (2) | 0.042 (2) | −0.021 (2) | −0.0166 (19) | −0.0028 (18) |
C22 | 0.044 (2) | 0.036 (2) | 0.0327 (19) | −0.0128 (17) | −0.0021 (16) | −0.0073 (15) |
C23 | 0.0342 (18) | 0.0357 (19) | 0.0372 (19) | −0.0040 (15) | −0.0066 (15) | −0.0073 (15) |
C24 | 0.0385 (19) | 0.0347 (19) | 0.0283 (17) | −0.0124 (15) | −0.0005 (14) | −0.0095 (14) |
C25 | 0.044 (2) | 0.042 (2) | 0.0309 (18) | −0.0109 (17) | −0.0086 (16) | −0.0056 (15) |
C26 | 0.049 (2) | 0.0274 (18) | 0.056 (2) | −0.0158 (17) | −0.0178 (19) | −0.0028 (17) |
C27 | 0.051 (2) | 0.049 (2) | 0.050 (2) | −0.0198 (19) | −0.0249 (19) | 0.0037 (18) |
C28 | 0.049 (2) | 0.0278 (18) | 0.045 (2) | −0.0125 (16) | −0.0213 (17) | 0.0040 (15) |
C29 | 0.045 (2) | 0.046 (2) | 0.054 (2) | −0.0196 (19) | −0.0182 (19) | 0.0023 (19) |
Geometric parameters (Å, º) top
Zn1—O1 | 1.934 (2) | C11—C12 | 1.371 (5) |
Zn1—O3 | 1.972 (3) | C12—C13 | 1.392 (6) |
Zn1—N1 | 2.177 (3) | C12—H12 | 0.9300 |
Zn1—N2 | 2.065 (3) | C13—C14 | 1.366 (6) |
Zn1—N3 | 2.153 (3) | C13—H13 | 0.9300 |
O1—C22 | 1.269 (4) | C14—C15 | 1.368 (6) |
O2—C22 | 1.232 (4) | C14—H14 | 0.9300 |
O3—C26 | 1.273 (5) | C15—H15 | 0.9300 |
O4—C26 | 1.226 (5) | C16—C17 | 1.392 (5) |
O1W—H1W1 | 0.854 (10) | C16—C21 | 1.391 (5) |
O1W—H1W2 | 0.856 (10) | C17—C18 | 1.380 (5) |
N1—C1 | 1.340 (5) | C17—H17 | 0.9300 |
N1—C5 | 1.346 (5) | C18—C19 | 1.367 (7) |
N2—C6 | 1.332 (5) | C18—H18 | 0.9300 |
N2—C10 | 1.343 (5) | C19—C20 | 1.380 (7) |
N3—C15 | 1.333 (5) | C19—H19 | 0.9300 |
N3—C11 | 1.348 (5) | C20—C21 | 1.381 (6) |
C1—C2 | 1.355 (6) | C20—H20 | 0.9300 |
C1—H1 | 0.9300 | C21—H21 | 0.9300 |
C2—C3 | 1.380 (6) | C22—C24 | 1.504 (5) |
C2—H2 | 0.9300 | C23—C24 | 1.385 (5) |
C3—C4 | 1.380 (6) | C23—C25i | 1.389 (5) |
C3—H3 | 0.9300 | C23—H23 | 0.9300 |
C4—C5 | 1.370 (5) | C24—C25 | 1.383 (5) |
C4—H4 | 0.9300 | C25—C23i | 1.389 (5) |
C5—C6 | 1.503 (5) | C25—H25 | 0.9300 |
C6—C7 | 1.386 (5) | C26—C28 | 1.516 (5) |
C7—C8 | 1.414 (5) | C27—C29ii | 1.385 (6) |
C7—H7 | 0.9300 | C27—C28 | 1.390 (5) |
C8—C9 | 1.386 (5) | C27—H27 | 0.9300 |
C8—C16 | 1.485 (5) | C28—C29 | 1.385 (5) |
C9—C10 | 1.378 (5) | C29—C27ii | 1.385 (6) |
C9—H9 | 0.9300 | C29—H29 | 0.9300 |
C10—C11 | 1.499 (5) | ||
O1—Zn1—O3 | 109.8 (1) | C11—C12—C13 | 118.2 (4) |
O1—Zn1—N1 | 96.4 (1) | C11—C12—H12 | 120.9 |
O1—Zn1—N2 | 141.6 (1) | C13—C12—H12 | 120.9 |
O1—Zn1—N3 | 102.3 (1) | C14—C13—C12 | 119.7 (4) |
O3—Zn1—N1 | 98.6 (1) | C14—C13—H13 | 120.1 |
O3—Zn1—N2 | 108.6 (1) | C12—C13—H13 | 120.1 |
O3—Zn1—N3 | 96.1 (1) | C13—C14—C15 | 118.5 (4) |
N1—Zn1—N2 | 75.3 (1) | C13—C14—H14 | 120.7 |
N1—Zn1—N3 | 150.8 (1) | C15—C14—H14 | 120.7 |
N2—Zn1—N3 | 76.0 (1) | N3—C15—C14 | 123.1 (4) |
C22—O1—Zn1 | 118.8 (2) | N3—C15—H15 | 118.5 |
C26—O3—Zn1 | 130.3 (2) | C14—C15—H15 | 118.5 |
H1W1—O1W—H1W2 | 108 (2) | C17—C16—C21 | 118.8 (3) |
C1—N1—C5 | 118.1 (3) | C17—C16—C8 | 121.3 (4) |
C1—N1—Zn1 | 125.8 (3) | C21—C16—C8 | 119.8 (4) |
C5—N1—Zn1 | 116.0 (2) | C18—C17—C16 | 120.1 (4) |
C6—N2—C10 | 120.4 (3) | C18—C17—H17 | 119.9 |
C6—N2—Zn1 | 120.4 (2) | C16—C17—H17 | 119.9 |
C10—N2—Zn1 | 119.0 (2) | C19—C18—C17 | 120.7 (4) |
C15—N3—C11 | 118.2 (3) | C19—C18—H18 | 119.6 |
C15—N3—Zn1 | 125.8 (3) | C17—C18—H18 | 119.6 |
C11—N3—Zn1 | 115.8 (2) | C18—C19—C20 | 119.7 (4) |
N1—C1—C2 | 123.0 (4) | C18—C19—H19 | 120.2 |
N1—C1—H1 | 118.5 | C20—C19—H19 | 120.2 |
C2—C1—H1 | 118.5 | C21—C20—C19 | 120.4 (4) |
C1—C2—C3 | 118.8 (4) | C21—C20—H20 | 119.8 |
C1—C2—H2 | 120.6 | C19—C20—H20 | 119.8 |
C3—C2—H2 | 120.6 | C20—C21—C16 | 120.2 (4) |
C2—C3—C4 | 119.2 (4) | C20—C21—H21 | 119.9 |
C2—C3—H3 | 120.4 | C16—C21—H21 | 119.9 |
C4—C3—H3 | 120.4 | O2—C22—O1 | 123.6 (3) |
C5—C4—C3 | 118.7 (4) | O2—C22—C24 | 121.5 (3) |
C5—C4—H4 | 120.6 | O1—C22—C24 | 114.8 (3) |
C3—C4—H4 | 120.6 | C24—C23—C25i | 120.7 (3) |
N1—C5—C4 | 122.2 (4) | C24—C23—H23 | 119.7 |
N1—C5—C6 | 113.9 (3) | C25i—C23—H23 | 119.7 |
C4—C5—C6 | 123.9 (3) | C25—C24—C23 | 119.0 (3) |
N2—C6—C7 | 122.0 (3) | C25—C24—C22 | 121.0 (3) |
N2—C6—C5 | 114.0 (3) | C23—C24—C22 | 120.0 (3) |
C7—C6—C5 | 124.0 (3) | C24—C25—C23i | 120.3 (3) |
C6—C7—C8 | 118.4 (3) | C24—C25—H25 | 119.8 |
C6—C7—H7 | 120.8 | C23i—C25—H25 | 119.8 |
C8—C7—H7 | 120.8 | O4—C26—O3 | 123.8 (4) |
C9—C8—C7 | 118.2 (3) | O4—C26—C28 | 117.9 (4) |
C9—C8—C16 | 121.1 (4) | O3—C26—C28 | 118.3 (3) |
C7—C8—C16 | 120.7 (3) | C29ii—C27—C28 | 120.3 (4) |
C10—C9—C8 | 120.1 (3) | C29ii—C27—H27 | 119.8 |
C10—C9—H9 | 120.0 | C28—C27—H27 | 119.8 |
C8—C9—H9 | 120.0 | C29—C28—C27 | 119.0 (4) |
N2—C10—C9 | 121.0 (3) | C29—C28—C26 | 119.9 (4) |
N2—C10—C11 | 114.1 (3) | C27—C28—C26 | 121.0 (4) |
C9—C10—C11 | 124.9 (3) | C28—C29—C27ii | 120.7 (4) |
N3—C11—C12 | 122.2 (3) | C28—C29—H29 | 119.7 |
N3—C11—C10 | 114.1 (3) | C27ii—C29—H29 | 119.7 |
C12—C11—C10 | 123.6 (3) | ||
O3—Zn1—O1—C22 | 165.0 (3) | C7—C8—C9—C10 | −0.7 (5) |
N2—Zn1—O1—C22 | −19.1 (4) | C16—C8—C9—C10 | 179.8 (3) |
N3—Zn1—O1—C22 | 63.9 (3) | C6—N2—C10—C9 | −1.5 (5) |
N1—Zn1—O1—C22 | −93.5 (3) | Zn1—N2—C10—C9 | 172.7 (3) |
O1—Zn1—O3—C26 | 40.1 (4) | C6—N2—C10—C11 | 178.2 (3) |
N2—Zn1—O3—C26 | −137.2 (3) | Zn1—N2—C10—C11 | −7.6 (4) |
N3—Zn1—O3—C26 | 145.5 (4) | C8—C9—C10—N2 | 1.5 (5) |
N1—Zn1—O3—C26 | −59.9 (4) | C8—C9—C10—C11 | −178.1 (3) |
O1—Zn1—N1—C1 | −34.8 (3) | C15—N3—C11—C12 | 0.5 (6) |
O3—Zn1—N1—C1 | 76.3 (3) | Zn1—N3—C11—C12 | −175.5 (3) |
N2—Zn1—N1—C1 | −176.6 (4) | C15—N3—C11—C10 | −177.9 (3) |
N3—Zn1—N1—C1 | −164.4 (3) | Zn1—N3—C11—C10 | 6.1 (4) |
O1—Zn1—N1—C5 | 141.6 (3) | N2—C10—C11—N3 | 0.7 (4) |
O3—Zn1—N1—C5 | −107.2 (3) | C9—C10—C11—N3 | −179.7 (3) |
N2—Zn1—N1—C5 | −0.1 (3) | N2—C10—C11—C12 | −177.7 (3) |
N3—Zn1—N1—C5 | 12.1 (4) | C9—C10—C11—C12 | 2.0 (6) |
O1—Zn1—N2—C6 | −85.3 (3) | N3—C11—C12—C13 | −0.8 (6) |
O3—Zn1—N2—C6 | 90.7 (3) | C10—C11—C12—C13 | 177.5 (4) |
N3—Zn1—N2—C6 | −177.5 (3) | C11—C12—C13—C14 | −0.1 (7) |
N1—Zn1—N2—C6 | −3.6 (3) | C12—C13—C14—C15 | 1.3 (7) |
O1—Zn1—N2—C10 | 100.6 (3) | C11—N3—C15—C14 | 0.7 (6) |
O3—Zn1—N2—C10 | −83.5 (3) | Zn1—N3—C15—C14 | 176.3 (3) |
N3—Zn1—N2—C10 | 8.3 (2) | C13—C14—C15—N3 | −1.6 (7) |
N1—Zn1—N2—C10 | −177.8 (3) | C9—C8—C16—C17 | 143.1 (4) |
O1—Zn1—N3—C15 | 36.2 (3) | C7—C8—C16—C17 | −36.4 (5) |
O3—Zn1—N3—C15 | −75.6 (3) | C9—C8—C16—C21 | −36.4 (6) |
N2—Zn1—N3—C15 | 176.7 (4) | C7—C8—C16—C21 | 144.1 (4) |
N1—Zn1—N3—C15 | 164.6 (3) | C21—C16—C17—C18 | 1.2 (6) |
O1—Zn1—N3—C11 | −148.2 (3) | C8—C16—C17—C18 | −178.3 (4) |
O3—Zn1—N3—C11 | 100.0 (3) | C16—C17—C18—C19 | −2.4 (7) |
N2—Zn1—N3—C11 | −7.7 (2) | C17—C18—C19—C20 | 1.2 (8) |
N1—Zn1—N3—C11 | −19.8 (4) | C18—C19—C20—C21 | 1.2 (7) |
C5—N1—C1—C2 | 0.7 (6) | C19—C20—C21—C16 | −2.5 (7) |
Zn1—N1—C1—C2 | 177.2 (3) | C17—C16—C21—C20 | 1.3 (6) |
N1—C1—C2—C3 | −2.1 (7) | C8—C16—C21—C20 | −179.3 (4) |
C1—C2—C3—C4 | 1.8 (7) | Zn1—O1—C22—O2 | 4.4 (5) |
C2—C3—C4—C5 | −0.4 (7) | Zn1—O1—C22—C24 | −176.7 (2) |
C1—N1—C5—C4 | 0.8 (6) | C25i—C23—C24—C25 | 1.1 (6) |
Zn1—N1—C5—C4 | −175.9 (3) | C25i—C23—C24—C22 | −179.2 (3) |
C1—N1—C5—C6 | −179.9 (3) | O2—C22—C24—C25 | −9.2 (6) |
Zn1—N1—C5—C6 | 3.3 (4) | O1—C22—C24—C25 | 171.9 (3) |
C3—C4—C5—N1 | −1.0 (6) | O2—C22—C24—C23 | 171.1 (4) |
C3—C4—C5—C6 | 179.9 (4) | O1—C22—C24—C23 | −7.8 (5) |
C10—N2—C6—C7 | 0.6 (5) | C23—C24—C25—C23i | −1.1 (6) |
Zn1—N2—C6—C7 | −173.5 (3) | C22—C24—C25—C23i | 179.2 (3) |
C10—N2—C6—C5 | −179.5 (3) | Zn1—O3—C26—O4 | 126.2 (4) |
Zn1—N2—C6—C5 | 6.4 (4) | Zn1—O3—C26—C28 | −56.4 (5) |
N1—C5—C6—N2 | −6.2 (5) | C29ii—C27—C28—C29 | −0.8 (6) |
C4—C5—C6—N2 | 173.1 (3) | C29ii—C27—C28—C26 | −177.9 (3) |
N1—C5—C6—C7 | 173.8 (3) | O4—C26—C28—C29 | −27.1 (5) |
C4—C5—C6—C7 | −7.0 (6) | O3—C26—C28—C29 | 155.3 (4) |
N2—C6—C7—C8 | 0.2 (6) | O4—C26—C28—C27 | 150.0 (4) |
C5—C6—C7—C8 | −179.7 (3) | O3—C26—C28—C27 | −27.6 (5) |
C6—C7—C8—C9 | −0.2 (5) | C27—C28—C29—C27ii | 0.8 (6) |
C6—C7—C8—C16 | 179.3 (3) | C26—C28—C29—C27ii | 177.9 (3) |
Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x+1, −y+2, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O2 | 0.85 (1) | 1.92 (2) | 2.759 (5) | 166 (4) |
O1W—H1W2···O4iii | 0.86 (1) | 2.16 (4) | 2.793 (6) | 130 (5) |
Symmetry code: (iii) x+1, y−1, z. |
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