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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 Cu...Cu 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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804019014/hg6083sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804019014/hg6083Isup2.hkl
Contains datablock I

CCDC reference: 251584

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](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)]·H2OF(000) = 1036
Mr = 503.95Dx = 1.590 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 12433 reflections
a = 7.2444 (14) Åθ = 3.2–27.5°
b = 16.089 (3) ŵ = 1.09 mm1
c = 18.276 (4) ÅT = 293 K
β = 98.85 (3)°Prism, blue
V = 2104.8 (7) Å30.39 × 0.25 × 0.19 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
4809 independent reflections
Radiation source: fine-focus sealed tube4031 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 99
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1820
Tmin = 0.676, Tmax = 0.819l = 2323
20006 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.085H 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 parametersΔρmax = 0.46 e Å3
6 restraintsΔρmin = 0.22 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.70968 (3)0.360518 (14)0.827204 (11)0.03493 (8)
N10.7638 (2)0.48258 (10)0.83549 (9)0.0398 (3)
N20.7233 (2)0.37280 (9)0.93875 (8)0.0359 (3)
O10.58978 (19)0.37151 (9)0.72349 (7)0.0446 (3)
O20.3317 (2)0.39150 (12)0.77239 (8)0.0565 (4)
O30.1175 (2)0.37726 (11)0.64064 (8)0.0538 (4)
O40.38531 (19)0.41524 (9)0.38212 (8)0.0454 (3)
O50.34246 (19)0.25780 (8)0.33416 (7)0.0401 (3)
O60.2045 (2)0.30348 (10)0.23979 (8)0.0576 (4)
O70.9935 (2)0.32991 (12)0.79481 (9)0.0556 (4)
O80.2826 (3)0.21690 (13)0.88278 (12)0.0783 (5)
C10.7918 (3)0.53524 (14)0.78219 (13)0.0519 (5)
C20.8216 (3)0.61969 (15)0.79547 (16)0.0615 (6)
C30.8209 (3)0.65029 (14)0.86487 (17)0.0628 (7)
C40.7913 (3)0.59701 (13)0.92316 (14)0.0502 (5)
C50.7860 (3)0.62154 (15)0.99824 (16)0.0612 (7)
C60.7598 (3)0.56604 (16)1.05071 (14)0.0582 (6)
C70.7386 (3)0.47906 (14)1.03394 (11)0.0454 (5)
C80.7184 (3)0.41625 (16)1.08581 (11)0.0537 (6)
C90.7026 (3)0.33555 (16)1.06383 (11)0.0530 (5)
C100.7049 (3)0.31540 (14)0.98960 (11)0.0448 (4)
C110.7408 (2)0.45309 (12)0.96072 (10)0.0365 (4)
C120.7649 (2)0.51303 (12)0.90485 (11)0.0386 (4)
C130.4149 (3)0.38051 (12)0.71915 (10)0.0374 (4)
C140.3119 (3)0.37828 (12)0.64042 (10)0.0389 (4)
C150.0030 (3)0.38574 (13)0.57315 (11)0.0409 (4)
C160.1855 (3)0.39939 (14)0.57599 (11)0.0467 (5)
C170.3093 (3)0.40916 (13)0.51155 (12)0.0445 (5)
C180.2486 (3)0.40438 (11)0.44315 (11)0.0376 (4)
C190.0629 (3)0.38923 (13)0.44018 (10)0.0411 (4)
C200.0636 (3)0.37978 (13)0.50523 (11)0.0418 (4)
C210.3302 (3)0.40348 (13)0.31170 (11)0.0459 (5)
C220.2878 (3)0.31412 (12)0.29309 (10)0.0394 (4)
H10.79130.51500.73450.062*
H20.84200.65500.75720.074*
H30.84010.70680.87390.075*
H50.80100.67741.01100.073*
H60.75540.58431.09870.070*
H80.71590.43001.13510.064*
H90.69030.29391.09800.064*
H100.69310.26000.97520.054*
H14A0.34500.42670.61360.047*
H14B0.34830.32910.61550.047*
H160.22770.40190.62150.056*
H170.43480.41910.51380.053*
H190.02160.38530.39460.049*
H200.18890.36950.50300.050*
H21B0.21990.43690.30920.055*
H21A0.42890.42410.27410.055*
H23B0.949 (4)0.2927 (13)0.7642 (12)0.083*
H23A1.068 (3)0.3602 (14)0.7751 (14)0.083*
H24B0.214 (4)0.251 (2)0.8543 (18)0.118*
H24A0.393 (2)0.220 (2)0.8728 (19)0.118*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.03999 (13)0.03953 (13)0.02564 (12)0.00191 (9)0.00622 (8)0.00115 (9)
N10.0389 (8)0.0425 (9)0.0381 (8)0.0006 (7)0.0063 (6)0.0027 (7)
N20.0384 (8)0.0412 (9)0.0283 (7)0.0001 (6)0.0054 (6)0.0019 (6)
O10.0402 (7)0.0638 (9)0.0295 (7)0.0019 (6)0.0041 (5)0.0039 (6)
O20.0444 (8)0.0939 (12)0.0319 (7)0.0076 (8)0.0081 (6)0.0051 (7)
O30.0404 (7)0.0903 (12)0.0303 (7)0.0065 (7)0.0038 (6)0.0006 (7)
O40.0408 (7)0.0461 (8)0.0465 (8)0.0068 (6)0.0023 (6)0.0000 (6)
O50.0492 (7)0.0388 (7)0.0335 (7)0.0018 (6)0.0098 (5)0.0037 (5)
O60.0708 (10)0.0625 (10)0.0430 (8)0.0045 (8)0.0203 (7)0.0141 (7)
O70.0433 (8)0.0696 (10)0.0571 (10)0.0096 (7)0.0178 (7)0.0124 (8)
O80.0658 (12)0.0857 (14)0.0888 (15)0.0054 (10)0.0287 (11)0.0081 (11)
C10.0498 (11)0.0552 (13)0.0510 (12)0.0044 (10)0.0084 (9)0.0123 (10)
C20.0527 (13)0.0531 (14)0.0775 (18)0.0054 (10)0.0063 (12)0.0228 (12)
C30.0490 (12)0.0387 (12)0.098 (2)0.0005 (9)0.0035 (12)0.0022 (12)
C40.0370 (10)0.0398 (11)0.0717 (15)0.0042 (8)0.0018 (9)0.0063 (10)
C50.0523 (13)0.0477 (13)0.0810 (18)0.0049 (10)0.0015 (12)0.0272 (12)
C60.0498 (12)0.0673 (15)0.0548 (14)0.0083 (11)0.0001 (10)0.0284 (12)
C70.0341 (9)0.0621 (13)0.0385 (10)0.0069 (9)0.0009 (7)0.0146 (9)
C80.0478 (11)0.0851 (17)0.0278 (10)0.0057 (11)0.0044 (8)0.0081 (10)
C90.0558 (13)0.0721 (15)0.0305 (10)0.0009 (11)0.0047 (9)0.0074 (10)
C100.0494 (11)0.0501 (12)0.0346 (10)0.0004 (9)0.0060 (8)0.0020 (8)
C110.0290 (8)0.0457 (10)0.0339 (9)0.0047 (7)0.0022 (7)0.0063 (8)
C120.0286 (8)0.0417 (10)0.0447 (10)0.0028 (7)0.0031 (7)0.0040 (8)
C130.0428 (10)0.0394 (10)0.0299 (9)0.0085 (8)0.0048 (7)0.0015 (7)
C140.0396 (10)0.0461 (11)0.0309 (9)0.0050 (8)0.0049 (7)0.0002 (7)
C150.0396 (9)0.0492 (11)0.0332 (9)0.0055 (8)0.0039 (7)0.0020 (8)
C160.0437 (10)0.0591 (13)0.0395 (10)0.0029 (9)0.0128 (8)0.0065 (9)
C170.0358 (9)0.0489 (12)0.0502 (12)0.0022 (8)0.0108 (8)0.0058 (9)
C180.0378 (9)0.0328 (9)0.0404 (10)0.0004 (7)0.0003 (7)0.0001 (7)
C190.0405 (10)0.0510 (11)0.0319 (9)0.0018 (8)0.0056 (7)0.0017 (8)
C200.0350 (9)0.0558 (12)0.0345 (10)0.0015 (8)0.0047 (7)0.0036 (8)
C210.0489 (11)0.0461 (11)0.0388 (10)0.0010 (9)0.0055 (8)0.0103 (9)
C220.0384 (9)0.0488 (11)0.0291 (9)0.0007 (8)0.0016 (7)0.0089 (8)
Geometric parameters (Å, º) top
Cu1—N12.004 (2)C4—C121.398 (3)
Cu1—N22.036 (2)C5—C61.345 (4)
Cu1—O11.968 (1)C5—H50.9300
Cu1—O22.812 (2)C6—C71.436 (3)
Cu1—O5i1.949 (1)C6—H60.9300
Cu1—O72.280 (2)C7—C81.409 (3)
O1—C131.265 (2)C7—C111.404 (3)
O2—C131.234 (2)C8—C91.359 (4)
O5—C221.278 (2)C8—H80.9300
O6—C221.234 (2)C9—C101.397 (3)
N1—C11.330 (3)C9—H90.9300
N1—C121.358 (2)C10—H100.9300
N2—C101.331 (3)C11—C121.434 (3)
N2—C111.353 (2)C13—C141.516 (3)
O3—C151.383 (2)C14—H14A0.9700
O3—C141.409 (2)C14—H14B0.9700
O4—C181.384 (2)C15—C201.382 (3)
O4—C211.418 (3)C15—C161.391 (3)
O5—Cu1ii1.949 (1)C16—C171.375 (3)
O7—H23A0.85 (3)C16—H160.9300
O7—H23B0.85 (3)C17—C181.390 (3)
O8—H24A0.85 (3)C17—H170.9300
O8—H24B0.86 (3)C18—C191.377 (3)
C1—C21.391 (3)C19—C201.393 (3)
C1—H10.9300C19—H190.9300
C2—C31.361 (4)C20—H200.9300
C2—H20.9300C21—C221.520 (3)
C3—C41.409 (4)C21—H21A0.9700
C3—H30.9300C21—H21B0.9700
C4—C51.434 (4)
N1—Cu1—N281.40 (6)C5—C6—C7121.1 (2)
N1—Cu1—O291.24 (7)C5—C6—H6119.4
N1—Cu1—O793.30 (6)C6—C5—C4121.8 (2)
N2—Cu1—O2103.54 (6)C6—C5—H5119.1
N2—Cu1—O7112.00 (7)C7—C6—H6119.4
O1—Cu1—N192.12 (6)C7—C8—H8120.0
O1—Cu1—N2154.45 (6)C7—C11—C12119.9 (2)
O1—Cu1—O251.65 (6)C8—C7—C6125.1 (2)
O1—Cu1—O792.94 (6)C8—C9—C10119.7 (2)
O5i—Cu1—N1171.94 (6)C8—C9—H9120.1
O5i—Cu1—N290.54 (6)C9—C8—C7120.0 (2)
O5i—Cu1—O195.13 (6)C9—C8—H8120.0
O5i—Cu1—O290.49 (6)C9—C10—H10118.9
O5i—Cu1—O789.86 (6)C10—N2—Cu1129.6 (1)
O7—Cu1—O2144.46 (6)C10—N2—C11118.0 (2)
Cu1—O7—H23A130 (2)C10—C9—H9120.1
Cu1—O7—H23B93 (2)C11—N2—Cu1112.2 (1)
N1—C1—C2122.1 (2)C11—C7—C6118.5 (2)
N1—C1—H1118.9C11—C7—C8116.5 (2)
N1—C12—C4123.6 (2)C12—N1—Cu1113.4 (1)
N1—C12—C11116.0 (2)C12—C4—C3116.0 (2)
N2—C10—C9122.3 (2)C12—C4—C5118.2 (2)
N2—C10—H10118.9C13—O1—Cu1111.1 (1)
N2—C11—C7123.5 (2)C13—C14—H14A109.6
N2—C11—C12116.5 (2)C13—C14—H14B109.6
O1—C13—C14113.5 (2)C15—O3—C14117.3 (2)
O2—C13—O1124.95 (18)C15—C16—H16120.0
O2—C13—C14121.5 (2)C15—C20—C19120.0 (2)
O3—C14—C13110.1 (2)C15—C20—H20120.0
O3—C14—H14A109.6C16—C17—C18120.6 (2)
O3—C14—H14B109.6C16—C17—H17119.7
O3—C15—C16116.1 (2)C17—C16—C15120.0 (2)
O4—C18—C17115.6 (2)C17—C16—H16120.0
O4—C21—C22115.1 (2)C18—O4—C21116.6 (2)
O4—C21—H21A108.5C18—C17—H17119.7
O4—C21—H21B108.5C18—C19—C20120.3 (2)
O5—C22—C21116.6 (2)C18—C19—H19119.9
O6—C22—O5126.8 (2)C19—C18—O4124.95 (18)
O6—C22—C21116.6 (2)C19—C18—C17119.5 (2)
C1—N1—Cu1128.3 (2)C19—C20—H20120.0
C1—N1—C12118.3 (2)C20—C15—O3124.3 (2)
C1—C2—H2120.2C20—C15—C16119.6 (2)
C2—C1—H1118.9C20—C19—H19119.9
C2—C3—C4120.5 (2)C22—O5—Cu1ii125.0 (1)
C2—C3—H3119.8C22—C21—H21A108.5
C3—C2—C1119.5 (2)C22—C21—H21B108.5
C3—C2—H2120.2H14A—C14—H14B108.1
C3—C4—C5125.8 (2)H21B—C21—H21A107.5
C4—C3—H3119.8H23B—O7—H23A109 (2)
C4—C5—H5119.1H24B—O8—H24A108 (2)
C4—C12—C11120.4 (2)
Cu1—N1—C1—C2177.64 (16)C1—C2—C3—C40.4 (4)
Cu1—N1—C12—C4177.11 (14)C2—C3—C4—C120.4 (3)
Cu1—N1—C12—C114.2 (2)C2—C3—C4—C5179.5 (2)
Cu1—N2—C10—C9174.50 (15)C3—C4—C5—C6178.9 (2)
Cu1—N2—C11—C7174.87 (14)C3—C4—C12—N11.1 (3)
Cu1—N2—C11—C125.84 (19)C3—C4—C12—C11177.57 (18)
Cu1—O1—C13—O28.5 (3)C4—C5—C6—C70.9 (4)
Cu1—O1—C13—C14172.63 (13)C5—C4—C12—N1178.87 (18)
Cu1ii—O5—C22—O64.9 (3)C5—C4—C12—C112.5 (3)
Cu1ii—O5—C22—C21175.22 (12)C5—C6—C7—C8177.3 (2)
N1—Cu1—N2—C10178.81 (18)C5—C6—C7—C111.6 (3)
N1—Cu1—N2—C116.23 (12)C6—C7—C8—C9178.8 (2)
N1—Cu1—O1—C1393.79 (13)C6—C7—C11—N2179.56 (18)
N1—C1—C2—C30.6 (4)C6—C7—C11—C120.3 (3)
N2—C11—C12—N11.2 (2)C7—C8—C9—C100.6 (3)
N2—C11—C12—C4177.54 (16)C7—C11—C12—N1179.49 (16)
N2—Cu1—N1—C1176.60 (18)C7—C11—C12—C41.8 (3)
N2—Cu1—N1—C125.65 (13)C8—C7—C11—N20.6 (3)
N2—Cu1—O1—C1319.4 (2)C8—C7—C11—C12178.68 (17)
O1—Cu1—N1—C12149.51 (13)C8—C9—C10—N20.4 (3)
O1—Cu1—N1—C128.24 (18)C10—N2—C11—C70.7 (3)
O1—Cu1—N2—C10104.5 (2)C10—N2—C11—C12178.56 (16)
O1—Cu1—N2—C1170.48 (19)C11—N2—C10—C90.2 (3)
O1—C13—C14—O3172.02 (17)C11—C7—C8—C90.1 (3)
O2—C13—C14—O39.1 (3)C12—N1—C1—C20.0 (3)
O3—C15—C16—C17179.52 (19)C12—C4—C5—C61.2 (3)
O3—C15—C20—C19180.0 (2)C14—O3—C15—C2012.4 (3)
O4—C18—C19—C20179.58 (18)C14—O3—C15—C16168.95 (19)
O4—C21—C22—O514.3 (2)C15—O3—C14—C13172.08 (17)
O4—C21—C22—O6165.89 (18)C15—C16—C17—C180.9 (3)
O5i—Cu1—N2—C101.35 (17)C16—C15—C20—C191.4 (3)
O5i—Cu1—N2—C11173.61 (12)C16—C17—C18—O4179.95 (18)
O5i—Cu1—O1—C1382.67 (13)C16—C17—C18—C190.4 (3)
O7—Cu1—N1—C164.84 (18)C17—C18—C19—C200.8 (3)
O7—Cu1—N1—C12117.42 (13)C18—O4—C21—C2270.2 (2)
O7—Cu1—N2—C1088.72 (18)C18—C19—C20—C150.1 (3)
O7—Cu1—N2—C1196.32 (13)C20—C15—C16—C171.8 (3)
O7—Cu1—O1—C13172.79 (13)C21—O4—C18—C17174.68 (17)
C1—N1—C12—C40.9 (3)C21—O4—C18—C195.0 (3)
C1—N1—C12—C11177.81 (16)
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x1, y+1/2, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H23A···O2iii0.85 (3)1.98 (3)2.731 (2)147 (3)
O7—H23A···O3iii0.85 (3)2.55 (2)3.179 (2)132 (2)
O7—H23B···O6i0.85 (3)1.92 (3)2.689 (2)151 (2)
O8—H24A···O5i0.85 (3)2.17 (3)3.013 (2)170 (3)
O8—H24B···O7iv0.86 (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) x1, y, z.
 

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