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metal-organic compounds
Each CuII atom in the title coordination polymer, {[Cu(1,4-BDOA)(phen)(H2O)]·H2O}n [where 1,4-BDOA2− is the benzene-1,4-dioxyacetate dianion (C10H8O62−) and phen is 1,10-phenanthroline (C12H8N2)], shows a distorted octahedral coordination geometry, defined by three carboxyl O-atom donors from the benzene-1,4-dioxyacetate ligand, two N-atom donors from the phen ligand and one water molecule. The CuII ions are bridged by carboxylate groups, forming a one-dimensional chain structure. The CuCu separation within the polymer is 11.325 (2) Å. Furthermore, the chains are linked into a three-dimensional supramolecular network via hydrogen bonds and π–π stacking interactions.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804019014/hg6083sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804019014/hg6083Isup2.hkl |
CCDC reference: 251584
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.003 Å
- R factor = 0.033
- wR factor = 0.085
- Data-to-parameter ratio = 15.5
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.12 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for O2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 0 ALERT type 4 Improvement, methodology, query or suggestion
Computing details top
Data collection: RAPID AUTO (Rigaku, 1998); cell refinement: RAPID AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); 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[[[aqua(1,10-phenanthroline-κ2N,N')copper(II)]-µ-benzene- 1,4-dioxyacetato-κ3O,O':O'']
monohydrate] top
Crystal data top
[Cu(C10H8O6)(C12H8N2)(H2O)]·H2O | F(000) = 1036 |
Mr = 503.95 | Dx = 1.590 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 12433 reflections |
a = 7.2444 (14) Å | θ = 3.2–27.5° |
b = 16.089 (3) Å | µ = 1.09 mm−1 |
c = 18.276 (4) Å | T = 293 K |
β = 98.85 (3)° | Prism, blue |
V = 2104.8 (7) Å3 | 0.39 × 0.25 × 0.19 mm |
Z = 4 |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 4809 independent reflections |
Radiation source: fine-focus sealed tube | 4031 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.024 |
Detector resolution: 10 pixels mm-1 | θmax = 27.5°, θmin = 3.1° |
ω scans | h = −9→9 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −18→20 |
Tmin = 0.676, Tmax = 0.819 | l = −23→23 |
20006 measured reflections |
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)] = 0.033 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.085 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0473P)2 + 0.5695P] where P = (Fo2 + 2Fc2)/3 |
4809 reflections | (Δ/σ)max = 0.002 |
310 parameters | Δρmax = 0.46 e Å−3 |
6 restraints | Δρmin = −0.22 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Cu1 | 0.70968 (3) | 0.360518 (14) | 0.827204 (11) | 0.03493 (8) | |
N1 | 0.7638 (2) | 0.48258 (10) | 0.83549 (9) | 0.0398 (3) | |
N2 | 0.7233 (2) | 0.37280 (9) | 0.93875 (8) | 0.0359 (3) | |
O1 | 0.58978 (19) | 0.37151 (9) | 0.72349 (7) | 0.0446 (3) | |
O2 | 0.3317 (2) | 0.39150 (12) | 0.77239 (8) | 0.0565 (4) | |
O3 | 0.1175 (2) | 0.37726 (11) | 0.64064 (8) | 0.0538 (4) | |
O4 | −0.38531 (19) | 0.41524 (9) | 0.38212 (8) | 0.0454 (3) | |
O5 | −0.34246 (19) | 0.25780 (8) | 0.33416 (7) | 0.0401 (3) | |
O6 | −0.2045 (2) | 0.30348 (10) | 0.23979 (8) | 0.0576 (4) | |
O7 | 0.9935 (2) | 0.32991 (12) | 0.79481 (9) | 0.0556 (4) | |
O8 | 0.2826 (3) | 0.21690 (13) | 0.88278 (12) | 0.0783 (5) | |
C1 | 0.7918 (3) | 0.53524 (14) | 0.78219 (13) | 0.0519 (5) | |
C2 | 0.8216 (3) | 0.61969 (15) | 0.79547 (16) | 0.0615 (6) | |
C3 | 0.8209 (3) | 0.65029 (14) | 0.86487 (17) | 0.0628 (7) | |
C4 | 0.7913 (3) | 0.59701 (13) | 0.92316 (14) | 0.0502 (5) | |
C5 | 0.7860 (3) | 0.62154 (15) | 0.99824 (16) | 0.0612 (7) | |
C6 | 0.7598 (3) | 0.56604 (16) | 1.05071 (14) | 0.0582 (6) | |
C7 | 0.7386 (3) | 0.47906 (14) | 1.03394 (11) | 0.0454 (5) | |
C8 | 0.7184 (3) | 0.41625 (16) | 1.08581 (11) | 0.0537 (6) | |
C9 | 0.7026 (3) | 0.33555 (16) | 1.06383 (11) | 0.0530 (5) | |
C10 | 0.7049 (3) | 0.31540 (14) | 0.98960 (11) | 0.0448 (4) | |
C11 | 0.7408 (2) | 0.45309 (12) | 0.96072 (10) | 0.0365 (4) | |
C12 | 0.7649 (2) | 0.51303 (12) | 0.90485 (11) | 0.0386 (4) | |
C13 | 0.4149 (3) | 0.38051 (12) | 0.71915 (10) | 0.0374 (4) | |
C14 | 0.3119 (3) | 0.37828 (12) | 0.64042 (10) | 0.0389 (4) | |
C15 | 0.0030 (3) | 0.38574 (13) | 0.57315 (11) | 0.0409 (4) | |
C16 | −0.1855 (3) | 0.39939 (14) | 0.57599 (11) | 0.0467 (5) | |
C17 | −0.3093 (3) | 0.40916 (13) | 0.51155 (12) | 0.0445 (5) | |
C18 | −0.2486 (3) | 0.40438 (11) | 0.44315 (11) | 0.0376 (4) | |
C19 | −0.0629 (3) | 0.38923 (13) | 0.44018 (10) | 0.0411 (4) | |
C20 | 0.0636 (3) | 0.37978 (13) | 0.50523 (11) | 0.0418 (4) | |
C21 | −0.3302 (3) | 0.40348 (13) | 0.31170 (11) | 0.0459 (5) | |
C22 | −0.2878 (3) | 0.31412 (12) | 0.29309 (10) | 0.0394 (4) | |
H1 | 0.7913 | 0.5150 | 0.7345 | 0.062* | |
H2 | 0.8420 | 0.6550 | 0.7572 | 0.074* | |
H3 | 0.8401 | 0.7068 | 0.8739 | 0.075* | |
H5 | 0.8010 | 0.6774 | 1.0110 | 0.073* | |
H6 | 0.7554 | 0.5843 | 1.0987 | 0.070* | |
H8 | 0.7159 | 0.4300 | 1.1351 | 0.064* | |
H9 | 0.6903 | 0.2939 | 1.0980 | 0.064* | |
H10 | 0.6931 | 0.2600 | 0.9752 | 0.054* | |
H14A | 0.3450 | 0.4267 | 0.6136 | 0.047* | |
H14B | 0.3483 | 0.3291 | 0.6155 | 0.047* | |
H16 | −0.2277 | 0.4019 | 0.6215 | 0.056* | |
H17 | −0.4348 | 0.4191 | 0.5138 | 0.053* | |
H19 | −0.0216 | 0.3853 | 0.3946 | 0.049* | |
H20 | 0.1889 | 0.3695 | 0.5030 | 0.050* | |
H21B | −0.2199 | 0.4369 | 0.3092 | 0.055* | |
H21A | −0.4289 | 0.4241 | 0.2741 | 0.055* | |
H23B | 0.949 (4) | 0.2927 (13) | 0.7642 (12) | 0.083* | |
H23A | 1.068 (3) | 0.3602 (14) | 0.7751 (14) | 0.083* | |
H24B | 0.214 (4) | 0.251 (2) | 0.8543 (18) | 0.118* | |
H24A | 0.393 (2) | 0.220 (2) | 0.8728 (19) | 0.118* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.03999 (13) | 0.03953 (13) | 0.02564 (12) | −0.00191 (9) | 0.00622 (8) | −0.00115 (9) |
N1 | 0.0389 (8) | 0.0425 (9) | 0.0381 (8) | −0.0006 (7) | 0.0063 (6) | 0.0027 (7) |
N2 | 0.0384 (8) | 0.0412 (9) | 0.0283 (7) | −0.0001 (6) | 0.0054 (6) | −0.0019 (6) |
O1 | 0.0402 (7) | 0.0638 (9) | 0.0295 (7) | −0.0019 (6) | 0.0041 (5) | 0.0039 (6) |
O2 | 0.0444 (8) | 0.0939 (12) | 0.0319 (7) | −0.0076 (8) | 0.0081 (6) | −0.0051 (7) |
O3 | 0.0404 (7) | 0.0903 (12) | 0.0303 (7) | −0.0065 (7) | 0.0038 (6) | 0.0006 (7) |
O4 | 0.0408 (7) | 0.0461 (8) | 0.0465 (8) | 0.0068 (6) | −0.0023 (6) | 0.0000 (6) |
O5 | 0.0492 (7) | 0.0388 (7) | 0.0335 (7) | 0.0018 (6) | 0.0098 (5) | 0.0037 (5) |
O6 | 0.0708 (10) | 0.0625 (10) | 0.0430 (8) | 0.0045 (8) | 0.0203 (7) | 0.0141 (7) |
O7 | 0.0433 (8) | 0.0696 (10) | 0.0571 (10) | −0.0096 (7) | 0.0178 (7) | −0.0124 (8) |
O8 | 0.0658 (12) | 0.0857 (14) | 0.0888 (15) | 0.0054 (10) | 0.0287 (11) | 0.0081 (11) |
C1 | 0.0498 (11) | 0.0552 (13) | 0.0510 (12) | −0.0044 (10) | 0.0084 (9) | 0.0123 (10) |
C2 | 0.0527 (13) | 0.0531 (14) | 0.0775 (18) | −0.0054 (10) | 0.0063 (12) | 0.0228 (12) |
C3 | 0.0490 (12) | 0.0387 (12) | 0.098 (2) | −0.0005 (9) | 0.0035 (12) | 0.0022 (12) |
C4 | 0.0370 (10) | 0.0398 (11) | 0.0717 (15) | 0.0042 (8) | 0.0018 (9) | −0.0063 (10) |
C5 | 0.0523 (13) | 0.0477 (13) | 0.0810 (18) | 0.0049 (10) | 0.0015 (12) | −0.0272 (12) |
C6 | 0.0498 (12) | 0.0673 (15) | 0.0548 (14) | 0.0083 (11) | −0.0001 (10) | −0.0284 (12) |
C7 | 0.0341 (9) | 0.0621 (13) | 0.0385 (10) | 0.0069 (9) | 0.0009 (7) | −0.0146 (9) |
C8 | 0.0478 (11) | 0.0851 (17) | 0.0278 (10) | 0.0057 (11) | 0.0044 (8) | −0.0081 (10) |
C9 | 0.0558 (13) | 0.0721 (15) | 0.0305 (10) | −0.0009 (11) | 0.0047 (9) | 0.0074 (10) |
C10 | 0.0494 (11) | 0.0501 (12) | 0.0346 (10) | −0.0004 (9) | 0.0060 (8) | 0.0020 (8) |
C11 | 0.0290 (8) | 0.0457 (10) | 0.0339 (9) | 0.0047 (7) | 0.0022 (7) | −0.0063 (8) |
C12 | 0.0286 (8) | 0.0417 (10) | 0.0447 (10) | 0.0028 (7) | 0.0031 (7) | −0.0040 (8) |
C13 | 0.0428 (10) | 0.0394 (10) | 0.0299 (9) | −0.0085 (8) | 0.0048 (7) | 0.0015 (7) |
C14 | 0.0396 (10) | 0.0461 (11) | 0.0309 (9) | −0.0050 (8) | 0.0049 (7) | 0.0002 (7) |
C15 | 0.0396 (9) | 0.0492 (11) | 0.0332 (9) | −0.0055 (8) | 0.0039 (7) | −0.0020 (8) |
C16 | 0.0437 (10) | 0.0591 (13) | 0.0395 (10) | −0.0029 (9) | 0.0128 (8) | −0.0065 (9) |
C17 | 0.0358 (9) | 0.0489 (12) | 0.0502 (12) | 0.0022 (8) | 0.0108 (8) | −0.0058 (9) |
C18 | 0.0378 (9) | 0.0328 (9) | 0.0404 (10) | 0.0004 (7) | 0.0003 (7) | −0.0001 (7) |
C19 | 0.0405 (10) | 0.0510 (11) | 0.0319 (9) | −0.0018 (8) | 0.0056 (7) | −0.0017 (8) |
C20 | 0.0350 (9) | 0.0558 (12) | 0.0345 (10) | −0.0015 (8) | 0.0047 (7) | −0.0036 (8) |
C21 | 0.0489 (11) | 0.0461 (11) | 0.0388 (10) | 0.0010 (9) | −0.0055 (8) | 0.0103 (9) |
C22 | 0.0384 (9) | 0.0488 (11) | 0.0291 (9) | −0.0007 (8) | −0.0016 (7) | 0.0089 (8) |
Geometric parameters (Å, º) top
Cu1—N1 | 2.004 (2) | C4—C12 | 1.398 (3) |
Cu1—N2 | 2.036 (2) | C5—C6 | 1.345 (4) |
Cu1—O1 | 1.968 (1) | C5—H5 | 0.9300 |
Cu1—O2 | 2.812 (2) | C6—C7 | 1.436 (3) |
Cu1—O5i | 1.949 (1) | C6—H6 | 0.9300 |
Cu1—O7 | 2.280 (2) | C7—C8 | 1.409 (3) |
O1—C13 | 1.265 (2) | C7—C11 | 1.404 (3) |
O2—C13 | 1.234 (2) | C8—C9 | 1.359 (4) |
O5—C22 | 1.278 (2) | C8—H8 | 0.9300 |
O6—C22 | 1.234 (2) | C9—C10 | 1.397 (3) |
N1—C1 | 1.330 (3) | C9—H9 | 0.9300 |
N1—C12 | 1.358 (2) | C10—H10 | 0.9300 |
N2—C10 | 1.331 (3) | C11—C12 | 1.434 (3) |
N2—C11 | 1.353 (2) | C13—C14 | 1.516 (3) |
O3—C15 | 1.383 (2) | C14—H14A | 0.9700 |
O3—C14 | 1.409 (2) | C14—H14B | 0.9700 |
O4—C18 | 1.384 (2) | C15—C20 | 1.382 (3) |
O4—C21 | 1.418 (3) | C15—C16 | 1.391 (3) |
O5—Cu1ii | 1.949 (1) | C16—C17 | 1.375 (3) |
O7—H23A | 0.85 (3) | C16—H16 | 0.9300 |
O7—H23B | 0.85 (3) | C17—C18 | 1.390 (3) |
O8—H24A | 0.85 (3) | C17—H17 | 0.9300 |
O8—H24B | 0.86 (3) | C18—C19 | 1.377 (3) |
C1—C2 | 1.391 (3) | C19—C20 | 1.393 (3) |
C1—H1 | 0.9300 | C19—H19 | 0.9300 |
C2—C3 | 1.361 (4) | C20—H20 | 0.9300 |
C2—H2 | 0.9300 | C21—C22 | 1.520 (3) |
C3—C4 | 1.409 (4) | C21—H21A | 0.9700 |
C3—H3 | 0.9300 | C21—H21B | 0.9700 |
C4—C5 | 1.434 (4) | ||
N1—Cu1—N2 | 81.40 (6) | C5—C6—C7 | 121.1 (2) |
N1—Cu1—O2 | 91.24 (7) | C5—C6—H6 | 119.4 |
N1—Cu1—O7 | 93.30 (6) | C6—C5—C4 | 121.8 (2) |
N2—Cu1—O2 | 103.54 (6) | C6—C5—H5 | 119.1 |
N2—Cu1—O7 | 112.00 (7) | C7—C6—H6 | 119.4 |
O1—Cu1—N1 | 92.12 (6) | C7—C8—H8 | 120.0 |
O1—Cu1—N2 | 154.45 (6) | C7—C11—C12 | 119.9 (2) |
O1—Cu1—O2 | 51.65 (6) | C8—C7—C6 | 125.1 (2) |
O1—Cu1—O7 | 92.94 (6) | C8—C9—C10 | 119.7 (2) |
O5i—Cu1—N1 | 171.94 (6) | C8—C9—H9 | 120.1 |
O5i—Cu1—N2 | 90.54 (6) | C9—C8—C7 | 120.0 (2) |
O5i—Cu1—O1 | 95.13 (6) | C9—C8—H8 | 120.0 |
O5i—Cu1—O2 | 90.49 (6) | C9—C10—H10 | 118.9 |
O5i—Cu1—O7 | 89.86 (6) | C10—N2—Cu1 | 129.6 (1) |
O7—Cu1—O2 | 144.46 (6) | C10—N2—C11 | 118.0 (2) |
Cu1—O7—H23A | 130 (2) | C10—C9—H9 | 120.1 |
Cu1—O7—H23B | 93 (2) | C11—N2—Cu1 | 112.2 (1) |
N1—C1—C2 | 122.1 (2) | C11—C7—C6 | 118.5 (2) |
N1—C1—H1 | 118.9 | C11—C7—C8 | 116.5 (2) |
N1—C12—C4 | 123.6 (2) | C12—N1—Cu1 | 113.4 (1) |
N1—C12—C11 | 116.0 (2) | C12—C4—C3 | 116.0 (2) |
N2—C10—C9 | 122.3 (2) | C12—C4—C5 | 118.2 (2) |
N2—C10—H10 | 118.9 | C13—O1—Cu1 | 111.1 (1) |
N2—C11—C7 | 123.5 (2) | C13—C14—H14A | 109.6 |
N2—C11—C12 | 116.5 (2) | C13—C14—H14B | 109.6 |
O1—C13—C14 | 113.5 (2) | C15—O3—C14 | 117.3 (2) |
O2—C13—O1 | 124.95 (18) | C15—C16—H16 | 120.0 |
O2—C13—C14 | 121.5 (2) | C15—C20—C19 | 120.0 (2) |
O3—C14—C13 | 110.1 (2) | C15—C20—H20 | 120.0 |
O3—C14—H14A | 109.6 | C16—C17—C18 | 120.6 (2) |
O3—C14—H14B | 109.6 | C16—C17—H17 | 119.7 |
O3—C15—C16 | 116.1 (2) | C17—C16—C15 | 120.0 (2) |
O4—C18—C17 | 115.6 (2) | C17—C16—H16 | 120.0 |
O4—C21—C22 | 115.1 (2) | C18—O4—C21 | 116.6 (2) |
O4—C21—H21A | 108.5 | C18—C17—H17 | 119.7 |
O4—C21—H21B | 108.5 | C18—C19—C20 | 120.3 (2) |
O5—C22—C21 | 116.6 (2) | C18—C19—H19 | 119.9 |
O6—C22—O5 | 126.8 (2) | C19—C18—O4 | 124.95 (18) |
O6—C22—C21 | 116.6 (2) | C19—C18—C17 | 119.5 (2) |
C1—N1—Cu1 | 128.3 (2) | C19—C20—H20 | 120.0 |
C1—N1—C12 | 118.3 (2) | C20—C15—O3 | 124.3 (2) |
C1—C2—H2 | 120.2 | C20—C15—C16 | 119.6 (2) |
C2—C1—H1 | 118.9 | C20—C19—H19 | 119.9 |
C2—C3—C4 | 120.5 (2) | C22—O5—Cu1ii | 125.0 (1) |
C2—C3—H3 | 119.8 | C22—C21—H21A | 108.5 |
C3—C2—C1 | 119.5 (2) | C22—C21—H21B | 108.5 |
C3—C2—H2 | 120.2 | H14A—C14—H14B | 108.1 |
C3—C4—C5 | 125.8 (2) | H21B—C21—H21A | 107.5 |
C4—C3—H3 | 119.8 | H23B—O7—H23A | 109 (2) |
C4—C5—H5 | 119.1 | H24B—O8—H24A | 108 (2) |
C4—C12—C11 | 120.4 (2) | ||
Cu1—N1—C1—C2 | 177.64 (16) | C1—C2—C3—C4 | 0.4 (4) |
Cu1—N1—C12—C4 | −177.11 (14) | C2—C3—C4—C12 | 0.4 (3) |
Cu1—N1—C12—C11 | 4.2 (2) | C2—C3—C4—C5 | −179.5 (2) |
Cu1—N2—C10—C9 | −174.50 (15) | C3—C4—C5—C6 | −178.9 (2) |
Cu1—N2—C11—C7 | 174.87 (14) | C3—C4—C12—N1 | −1.1 (3) |
Cu1—N2—C11—C12 | −5.84 (19) | C3—C4—C12—C11 | 177.57 (18) |
Cu1—O1—C13—O2 | 8.5 (3) | C4—C5—C6—C7 | 0.9 (4) |
Cu1—O1—C13—C14 | −172.63 (13) | C5—C4—C12—N1 | 178.87 (18) |
Cu1ii—O5—C22—O6 | 4.9 (3) | C5—C4—C12—C11 | −2.5 (3) |
Cu1ii—O5—C22—C21 | −175.22 (12) | C5—C6—C7—C8 | 177.3 (2) |
N1—Cu1—N2—C10 | −178.81 (18) | C5—C6—C7—C11 | −1.6 (3) |
N1—Cu1—N2—C11 | 6.23 (12) | C6—C7—C8—C9 | −178.8 (2) |
N1—Cu1—O1—C13 | −93.79 (13) | C6—C7—C11—N2 | 179.56 (18) |
N1—C1—C2—C3 | −0.6 (4) | C6—C7—C11—C12 | 0.3 (3) |
N2—C11—C12—N1 | 1.2 (2) | C7—C8—C9—C10 | −0.6 (3) |
N2—C11—C12—C4 | −177.54 (16) | C7—C11—C12—N1 | −179.49 (16) |
N2—Cu1—N1—C1 | 176.60 (18) | C7—C11—C12—C4 | 1.8 (3) |
N2—Cu1—N1—C12 | −5.65 (13) | C8—C7—C11—N2 | 0.6 (3) |
N2—Cu1—O1—C13 | −19.4 (2) | C8—C7—C11—C12 | −178.68 (17) |
O1—Cu1—N1—C12 | 149.51 (13) | C8—C9—C10—N2 | 0.4 (3) |
O1—Cu1—N1—C1 | −28.24 (18) | C10—N2—C11—C7 | −0.7 (3) |
O1—Cu1—N2—C10 | 104.5 (2) | C10—N2—C11—C12 | 178.56 (16) |
O1—Cu1—N2—C11 | −70.48 (19) | C11—N2—C10—C9 | 0.2 (3) |
O1—C13—C14—O3 | 172.02 (17) | C11—C7—C8—C9 | 0.1 (3) |
O2—C13—C14—O3 | −9.1 (3) | C12—N1—C1—C2 | 0.0 (3) |
O3—C15—C16—C17 | 179.52 (19) | C12—C4—C5—C6 | 1.2 (3) |
O3—C15—C20—C19 | 180.0 (2) | C14—O3—C15—C20 | 12.4 (3) |
O4—C18—C19—C20 | 179.58 (18) | C14—O3—C15—C16 | −168.95 (19) |
O4—C21—C22—O5 | 14.3 (2) | C15—O3—C14—C13 | 172.08 (17) |
O4—C21—C22—O6 | −165.89 (18) | C15—C16—C17—C18 | 0.9 (3) |
O5i—Cu1—N2—C10 | 1.35 (17) | C16—C15—C20—C19 | 1.4 (3) |
O5i—Cu1—N2—C11 | −173.61 (12) | C16—C17—C18—O4 | −179.95 (18) |
O5i—Cu1—O1—C13 | 82.67 (13) | C16—C17—C18—C19 | 0.4 (3) |
O7—Cu1—N1—C1 | 64.84 (18) | C17—C18—C19—C20 | −0.8 (3) |
O7—Cu1—N1—C12 | −117.42 (13) | C18—O4—C21—C22 | 70.2 (2) |
O7—Cu1—N2—C10 | −88.72 (18) | C18—C19—C20—C15 | −0.1 (3) |
O7—Cu1—N2—C11 | 96.32 (13) | C20—C15—C16—C17 | −1.8 (3) |
O7—Cu1—O1—C13 | 172.79 (13) | C21—O4—C18—C17 | −174.68 (17) |
C1—N1—C12—C4 | 0.9 (3) | C21—O4—C18—C19 | 5.0 (3) |
C1—N1—C12—C11 | −177.81 (16) |
Symmetry codes: (i) x+1, −y+1/2, z+1/2; (ii) x−1, −y+1/2, z−1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O7—H23A···O2iii | 0.85 (3) | 1.98 (3) | 2.731 (2) | 147 (3) |
O7—H23A···O3iii | 0.85 (3) | 2.55 (2) | 3.179 (2) | 132 (2) |
O7—H23B···O6i | 0.85 (3) | 1.92 (3) | 2.689 (2) | 151 (2) |
O8—H24A···O5i | 0.85 (3) | 2.17 (3) | 3.013 (2) | 170 (3) |
O8—H24B···O7iv | 0.86 (3) | 2.19 (3) | 3.040 (3) | 168 (3) |
Symmetry codes: (i) x+1, −y+1/2, z+1/2; (iii) x+1, y, z; (iv) x−1, y, z. |
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