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In the title complex, {[Cu(C8H4O4)(C12H8N2)(H2O)]·C3H7NO·H2O}n, the Cu atom is surrounded by two O atoms from two isophthalate dianions, an aqua O atom and two N atoms from a phenanthroline heterocycle in a distorted square-pyramidal geometry. The isophthalate dianion functions as a bridge between two Cu atoms and generates a one-dimensional zigzag chain coordination polymer.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804006592/br6142sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804006592/br6142Isup2.hkl
Contains datablock I

CCDC reference: 238672

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.039
  • wR factor = 0.117
  • Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 2 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... N3 PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ...... C21 PLAT751_ALERT_4_C Bond Calc 1.46706, Rep 1.467(5) ...... Senseless su N3 -C22 1.555 1.555 PLAT751_ALERT_4_C Bond Calc 1.52744, Rep 1.527(5) ...... Senseless su N3 -C21 1.555 1.555 PLAT752_ALERT_4_C Angle Calc 119.23, Rep 119.2(3) ...... Senseless su C23 -N3 -C22 1.555 1.555 1.555 PLAT752_ALERT_4_C Angle Calc 117.88, Rep 117.8(3) ...... Senseless su C23 -N3 -C21 1.555 1.555 1.555 PLAT752_ALERT_4_C Angle Calc 122.25, Rep 122.3(3) ...... Senseless su C22 -N3 -C21 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 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 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

catena-Poly[[[aqua(1,10-phenanthroline)copper(II)]-µ-isophthalato] N,N -dimethylformamide solvate monohydrate] top
Crystal data top
[Cu(C8H4O4)(C12H8N2)(H2O)]·C3H7NO·H2OF(000) = 1068
Mr = 516.98Dx = 1.496 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 654 reflections
a = 6.9009 (2) Åθ = 2.4–23.0°
b = 31.1833 (9) ŵ = 1.00 mm1
c = 10.7808 (3) ÅT = 293 K
β = 98.312 (1)°Prism, blue
V = 2295.58 (11) Å30.45 × 0.38 × 0.27 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
4037 independent reflections
Radiation source: fine-focus sealed tube3652 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
φ and ω scansθmax = 25.0°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 88
Tmin = 0.635, Tmax = 0.764k = 3627
11975 measured reflectionsl = 1212
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.039H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.117 w = 1/[σ2(Fo2) + (0.07P)2 + 1.5778P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max < 0.001
4037 reflectionsΔρmax = 0.81 e Å3
311 parametersΔρmin = 0.74 e Å3
2 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0009 (2)
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.17475 (4)0.620016 (9)0.08646 (3)0.02989 (15)
O10.1552 (3)0.65439 (6)0.23691 (19)0.0378 (4)
O20.1451 (3)0.62753 (6)0.2188 (2)0.0424 (5)
O30.0544 (3)0.83322 (6)0.48437 (19)0.0419 (5)
O40.3102 (3)0.78868 (7)0.4960 (2)0.0543 (6)
O50.4928 (3)0.63671 (7)0.0615 (2)0.0465 (5)
H5C0.49920.66210.04250.070*
H5B0.56200.63660.13000.070*
O60.4930 (5)0.60213 (9)0.5488 (3)0.0793 (8)
O70.8216 (6)0.57293 (11)0.4354 (3)0.0885 (10)
N10.2378 (3)0.56465 (7)0.1782 (2)0.0334 (5)
N20.1606 (3)0.58028 (7)0.0637 (2)0.0315 (5)
N30.4726 (6)0.66380 (10)0.6575 (3)0.0706 (9)
C10.2737 (5)0.55781 (10)0.3010 (3)0.0461 (7)
H10.26660.58070.35530.055*
C20.3218 (5)0.51730 (12)0.3510 (3)0.0557 (8)
H20.34430.51350.43750.067*
C30.3359 (5)0.48348 (10)0.2744 (3)0.0519 (8)
H30.36990.45660.30790.062*
C40.2989 (4)0.48918 (8)0.1442 (3)0.0399 (7)
C50.3075 (4)0.45589 (9)0.0522 (4)0.0501 (8)
H5A0.34150.42820.07900.060*
C60.2676 (4)0.46394 (9)0.0708 (4)0.0489 (8)
H60.27430.44170.12750.059*
C70.2147 (4)0.50609 (9)0.1173 (3)0.0390 (6)
C80.1721 (4)0.51709 (11)0.2445 (3)0.0495 (8)
H80.17530.49630.30590.059*
C90.1257 (5)0.55848 (12)0.2778 (3)0.0535 (8)
H90.09750.56600.36190.064*
C100.1211 (4)0.58935 (10)0.1846 (3)0.0432 (7)
H100.08900.61740.20840.052*
C110.2064 (3)0.53919 (8)0.0306 (2)0.0311 (5)
C120.2489 (3)0.53049 (8)0.1009 (3)0.0304 (5)
C130.0204 (4)0.65528 (8)0.2586 (2)0.0317 (6)
C140.0804 (4)0.69192 (8)0.3353 (2)0.0322 (6)
C150.0504 (4)0.72539 (8)0.3724 (2)0.0322 (5)
H150.17740.72420.35320.039*
C160.0081 (4)0.76028 (8)0.4374 (2)0.0329 (6)
C170.1975 (4)0.76158 (9)0.4676 (3)0.0413 (7)
H170.23750.78480.51160.050*
C180.3263 (4)0.72828 (10)0.4322 (3)0.0473 (7)
H180.45260.72920.45270.057*
C190.2687 (4)0.69376 (9)0.3669 (3)0.0424 (7)
H190.35610.67150.34370.051*
C200.1335 (4)0.79641 (8)0.4763 (2)0.0345 (6)
C230.4160 (5)0.63539 (10)0.5687 (3)0.0718 (11)
H230.30210.64200.51490.086*
C210.3270 (5)0.69863 (10)0.6817 (3)0.145 (3)
H21A0.21560.69770.61710.217*
H21B0.38880.72620.68140.217*
H21C0.28510.69380.76160.217*
C220.6582 (5)0.65719 (10)0.7405 (3)0.143 (3)
H22A0.69610.62760.73770.214*
H22B0.64230.66470.82480.214*
H22C0.75780.67490.71340.214*
H7B0.818 (14)0.588 (3)0.374 (7)0.214*
H7C0.749 (13)0.590 (3)0.465 (9)0.214*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0359 (2)0.0181 (2)0.0355 (2)0.00171 (11)0.00450 (14)0.00244 (11)
O10.0358 (10)0.0300 (10)0.0476 (11)0.0013 (8)0.0053 (8)0.0142 (8)
O20.0403 (11)0.0300 (10)0.0554 (12)0.0037 (8)0.0019 (9)0.0129 (9)
O30.0473 (12)0.0208 (9)0.0553 (12)0.0007 (8)0.0005 (9)0.0057 (8)
O40.0402 (12)0.0372 (12)0.0855 (17)0.0026 (9)0.0087 (11)0.0235 (11)
O50.0361 (11)0.0348 (11)0.0664 (14)0.0001 (8)0.0004 (10)0.0022 (10)
O60.109 (2)0.0588 (17)0.0692 (17)0.0075 (16)0.0095 (16)0.0078 (14)
O70.123 (3)0.068 (2)0.077 (2)0.0182 (17)0.0242 (19)0.0142 (15)
N10.0344 (12)0.0261 (11)0.0382 (12)0.0021 (9)0.0005 (9)0.0013 (9)
N20.0318 (11)0.0268 (11)0.0363 (12)0.0021 (8)0.0056 (9)0.0016 (9)
N30.108 (3)0.0552 (18)0.0475 (16)0.0152 (18)0.0072 (17)0.0018 (14)
C10.0490 (18)0.0467 (17)0.0399 (15)0.0063 (14)0.0025 (13)0.0004 (13)
C20.054 (2)0.059 (2)0.0505 (18)0.0084 (16)0.0032 (15)0.0174 (16)
C30.0409 (17)0.0392 (17)0.074 (2)0.0072 (13)0.0030 (15)0.0204 (16)
C40.0257 (13)0.0255 (13)0.068 (2)0.0005 (10)0.0064 (12)0.0028 (12)
C50.0355 (15)0.0208 (14)0.096 (3)0.0016 (11)0.0160 (16)0.0031 (15)
C60.0378 (16)0.0294 (15)0.082 (2)0.0027 (12)0.0156 (15)0.0222 (15)
C70.0270 (13)0.0337 (15)0.0580 (18)0.0061 (11)0.0114 (12)0.0168 (13)
C80.0415 (16)0.058 (2)0.0515 (18)0.0093 (14)0.0142 (14)0.0266 (15)
C90.0535 (19)0.070 (2)0.0378 (16)0.0110 (16)0.0083 (14)0.0080 (15)
C100.0462 (16)0.0416 (16)0.0415 (16)0.0031 (13)0.0056 (13)0.0015 (13)
C110.0233 (12)0.0269 (13)0.0438 (14)0.0034 (9)0.0071 (10)0.0085 (11)
C120.0233 (12)0.0216 (12)0.0461 (15)0.0002 (9)0.0047 (10)0.0012 (11)
C130.0366 (14)0.0222 (12)0.0354 (13)0.0005 (10)0.0019 (11)0.0029 (10)
C140.0363 (14)0.0236 (12)0.0370 (13)0.0010 (10)0.0059 (11)0.0025 (10)
C150.0321 (13)0.0270 (13)0.0382 (13)0.0008 (10)0.0072 (11)0.0044 (11)
C160.0396 (14)0.0226 (12)0.0367 (14)0.0004 (10)0.0066 (11)0.0025 (10)
C170.0472 (17)0.0283 (14)0.0516 (17)0.0024 (11)0.0180 (13)0.0096 (12)
C180.0406 (16)0.0385 (16)0.067 (2)0.0024 (13)0.0233 (15)0.0119 (14)
C190.0388 (15)0.0310 (14)0.0589 (18)0.0063 (11)0.0123 (13)0.0085 (13)
C200.0423 (16)0.0261 (13)0.0362 (14)0.0018 (11)0.0095 (11)0.0062 (10)
C230.084 (3)0.073 (3)0.056 (2)0.006 (2)0.000 (2)0.005 (2)
C210.277 (9)0.087 (4)0.083 (3)0.082 (5)0.066 (5)0.013 (3)
C220.143 (6)0.099 (4)0.159 (6)0.009 (4)0.067 (5)0.033 (4)
Geometric parameters (Å, º) top
Cu1—O3i1.9400 (18)C5—H5A0.9300
Cu1—O11.9650 (18)C6—C71.435 (4)
Cu1—N12.006 (2)C6—H60.9300
Cu1—N22.029 (2)C7—C111.400 (4)
Cu1—O52.309 (2)C7—C81.403 (5)
O1—C131.268 (3)C8—C91.365 (5)
O2—C131.252 (3)C8—H80.9300
O3—C201.279 (3)C9—C101.395 (4)
O3—Cu1ii1.9400 (18)C9—H90.9300
O4—C201.231 (3)C10—H100.9300
O5—H5C0.8200C11—C121.431 (4)
O5—H5B0.8201C13—C141.503 (3)
O6—C231.199 (4)C14—C191.391 (4)
O7—H7B0.82 (6)C14—C151.400 (4)
O7—H7C0.82 (6)C15—C161.386 (4)
N1—C11.329 (4)C15—H150.9300
N1—C121.361 (3)C16—C171.393 (4)
N2—C101.323 (4)C16—C201.511 (4)
N2—C111.355 (3)C17—C181.384 (4)
N3—C231.321 (4)C17—H170.9300
N3—C221.467 (5)C18—C191.376 (4)
N3—C211.527 (5)C18—H180.9300
C1—C21.394 (4)C19—H190.9300
C1—H10.9300C23—H230.9300
C2—C31.352 (5)C21—H21A0.9600
C2—H20.9300C21—H21B0.9600
C3—C41.401 (5)C21—H21C0.9600
C3—H30.9300C22—H22A0.9600
C4—C121.397 (4)C22—H22B0.9600
C4—C51.443 (4)C22—H22C0.9600
C5—C61.339 (5)
O3i—Cu1—O189.04 (8)C8—C9—H9120.3
O3i—Cu1—N1166.23 (9)C10—C9—H9120.3
O1—Cu1—N195.67 (8)N2—C10—C9122.6 (3)
O3i—Cu1—N292.25 (9)N2—C10—H10118.7
O1—Cu1—N2171.98 (8)C9—C10—H10118.7
N1—Cu1—N281.35 (8)N2—C11—C7123.5 (3)
O3i—Cu1—O595.77 (8)N2—C11—C12116.5 (2)
O1—Cu1—O598.81 (8)C7—C11—C12120.0 (2)
N1—Cu1—O596.28 (8)N1—C12—C4123.4 (3)
N2—Cu1—O588.93 (8)N1—C12—C11115.9 (2)
C13—O1—Cu1110.23 (16)C4—C12—C11120.7 (2)
C20—O3—Cu1ii124.11 (18)O2—C13—O1123.4 (2)
Cu1—O5—H5C109.5O2—C13—C14118.9 (2)
Cu1—O5—H5B109.5O1—C13—C14117.7 (2)
H5C—O5—H5B100.5C19—C14—C15119.1 (2)
H7B—O7—H7C90 (8)C19—C14—C13120.5 (2)
C1—N1—C12117.7 (2)C15—C14—C13120.4 (2)
C1—N1—Cu1128.7 (2)C16—C15—C14120.5 (2)
C12—N1—Cu1113.54 (17)C16—C15—H15119.8
C10—N2—C11117.9 (2)C14—C15—H15119.8
C10—N2—Cu1129.39 (19)C15—C16—C17119.5 (2)
C11—N2—Cu1112.64 (17)C15—C16—C20120.2 (2)
C23—N3—C22119.2 (3)C17—C16—C20120.3 (2)
C23—N3—C21117.8 (3)C18—C17—C16120.0 (2)
C22—N3—C21122.3 (3)C18—C17—H17120.0
N1—C1—C2122.0 (3)C16—C17—H17120.0
N1—C1—H1119.0C19—C18—C17120.4 (3)
C2—C1—H1119.0C19—C18—H18119.8
C3—C2—C1120.3 (3)C17—C18—H18119.8
C3—C2—H2119.8C18—C19—C14120.5 (3)
C1—C2—H2119.8C18—C19—H19119.8
C2—C3—C4119.6 (3)C14—C19—H19119.8
C2—C3—H3120.2O4—C20—O3125.9 (2)
C4—C3—H3120.2O4—C20—C16119.1 (2)
C12—C4—C3116.9 (3)O3—C20—C16115.0 (2)
C12—C4—C5117.8 (3)O6—C23—N3128.1 (3)
C3—C4—C5125.3 (3)O6—C23—H23115.9
C6—C5—C4121.6 (3)N3—C23—H23115.9
C6—C5—H5A119.2N3—C21—H21A109.5
C4—C5—H5A119.2N3—C21—H21B109.5
C5—C6—C7121.6 (3)H21A—C21—H21B109.5
C5—C6—H6119.2N3—C21—H21C109.5
C7—C6—H6119.2H21A—C21—H21C109.5
C11—C7—C8116.7 (3)H21B—C21—H21C109.5
C11—C7—C6118.4 (3)N3—C22—H22A109.5
C8—C7—C6124.9 (3)N3—C22—H22B109.5
C9—C8—C7119.7 (3)H22A—C22—H22B109.5
C9—C8—H8120.1N3—C22—H22C109.5
C7—C8—H8120.1H22A—C22—H22C109.5
C8—C9—C10119.5 (3)H22B—C22—H22C109.5
Symmetry codes: (i) x, y+3/2, z1/2; (ii) x, y+3/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H7C···O60.82 (6)2.14 (7)2.876 (5)151 (10)
O7—H7B···O2iii0.82 (6)2.12 (6)2.926 (4)172 (10)
O5—H5B···O2iii0.822.132.825 (3)143
O5—H5C···O4i0.822.032.691 (3)137
Symmetry codes: (i) x, y+3/2, z1/2; (iii) x+1, y, z.
 

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