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In the title compound, {[Co(C8H4O4)(C6H12N2)(H2O)2]·C3H7NO}n, the Co atom is coordinated by the two N atoms from two 1,4-diaza­bicyclo­[2.2.2]octane (dabco) ligands, two O atoms from two isophthalate dianions and two water mol­ecules in a distorted octa­hedral geometry. The dabco mol­ecules function as μ2-bridging ligands, forming polymeric linear chains running along the c axis. The crystal structure is stabilized by inter­molecular O—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807011865/cv2215sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807011865/cv2215Isup2.hkl
Contains datablock I

CCDC reference: 642965

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.044
  • wR factor = 0.121
  • Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N3
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 25.30 From the CIF: _reflns_number_total 3353 Count of symmetry unique reflns 1826 Completeness (_total/calc) 183.63% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1527 Fraction of Friedel pairs measured 0.836 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); 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, 2002); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

catena-Poly[[[diaqua(isophthalato)]cobalt(II)]-µ-1,4- diazabicyclo[2.2.2]octane] N,N-dimethylformamide solvate] top
Crystal data top
[Co(C8H4O4)(C6H12N2)(H2O)2]·C3H7NOF(000) = 466
Mr = 444.35Dx = 1.516 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 3223 reflections
a = 6.2555 (4) Åθ = 2.8–27.2°
b = 21.7461 (12) ŵ = 0.93 mm1
c = 7.1786 (4) ÅT = 298 K
β = 94.527 (2)°Prism, red
V = 973.48 (10) Å30.23 × 0.15 × 0.12 mm
Z = 2
Data collection top
Bruker SMART CCD area-detector
diffractometer
3353 independent reflections
Radiation source: fine-focus sealed tube3262 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.016
φ and ω scansθmax = 25.3°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 57
Tmin = 0.842, Tmax = 0.897k = 2623
5236 measured reflectionsl = 88
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)] = 0.044H-atom parameters constrained
wR(F2) = 0.121 w = 1/[σ2(Fo2) + (0.0818P)2 + 0.498P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max < 0.001
3353 reflectionsΔρmax = 0.60 e Å3
255 parametersΔρmin = 0.48 e Å3
40 restraintsAbsolute structure: Flack (1983), 1527 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.01 (1)
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
Co10.58989 (7)0.85474 (3)0.55180 (6)0.01906 (16)
O10.5969 (4)0.95271 (17)0.5519 (4)0.0277 (9)
O20.8992 (4)0.90116 (13)0.5699 (4)0.0241 (6)
O30.6134 (5)1.17969 (17)0.4837 (7)0.0557 (12)
O40.9204 (5)1.23104 (15)0.5193 (7)0.0470 (10)
O50.2669 (4)0.83802 (13)0.5279 (4)0.0272 (7)
H5A0.20940.80260.52020.041*
H5B0.16310.86320.52920.041*
O60.6809 (5)0.76429 (13)0.5665 (5)0.0244 (7)
H6A0.57150.74210.58030.037*
H6B0.79640.75160.52460.037*
O70.0308 (17)0.4941 (5)0.9184 (13)0.146 (3)
N10.5854 (5)0.8529 (3)0.8692 (4)0.0238 (6)
N20.5884 (5)0.8516 (3)1.2355 (4)0.0237 (7)
N30.0069 (12)0.5978 (4)0.9199 (9)0.0809 (17)
C10.8002 (7)0.95263 (19)0.5628 (5)0.0194 (8)
C20.9203 (6)1.01178 (19)0.5724 (6)0.0203 (8)
C30.8173 (7)1.0661 (2)0.5348 (6)0.0261 (9)
H30.67201.06590.49550.031*
C40.9269 (6)1.12254 (19)0.5544 (6)0.0237 (9)
C51.1439 (7)1.1209 (2)0.6111 (7)0.0316 (10)
H51.21981.15760.62540.038*
C61.2484 (7)1.0664 (2)0.6462 (7)0.0324 (10)
H61.39391.06650.68470.039*
C71.1385 (7)1.0109 (2)0.6249 (7)0.0283 (9)
H71.21030.97380.64550.034*
C80.8092 (7)1.1820 (2)0.5155 (7)0.0316 (10)
C90.4782 (10)0.9076 (3)0.9424 (8)0.0348 (12)
H9A0.32910.90780.89390.042*
H9B0.54530.94440.89800.042*
C100.4893 (10)0.9089 (3)1.1543 (8)0.0411 (14)
H10A0.57310.94421.19950.049*
H10B0.34580.91341.19480.049*
C110.8078 (7)0.8466 (3)1.1710 (6)0.0370 (12)
H11A0.86910.80721.20960.044*
H11B0.89770.87861.22950.044*
C120.8062 (6)0.8524 (4)0.9593 (5)0.0373 (10)
H12A0.87830.89020.92870.045*
H12B0.88480.81830.91080.045*
C130.4714 (11)0.7977 (3)0.9359 (8)0.0364 (14)
H13A0.54400.76070.89990.044*
H13B0.32590.79680.87800.044*
C140.4666 (11)0.7998 (3)1.1503 (8)0.0416 (16)
H14A0.31890.80281.18150.050*
H14B0.52530.76181.20280.050*
C150.233 (2)0.5963 (7)0.9643 (17)0.136 (4)
H15A0.26810.61991.07550.204*
H15B0.30400.61350.86270.204*
H15C0.27840.55450.98450.204*
C160.124 (2)0.6468 (7)0.902 (2)0.142 (4)
H16A0.25620.63520.83360.213*
H16B0.05650.67880.83510.213*
H16C0.15310.66161.02320.213*
C170.083 (2)0.5418 (6)0.8929 (19)0.126 (3)
H170.22810.53830.85550.151*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0188 (3)0.0153 (3)0.0231 (3)0.0004 (3)0.00159 (17)0.0003 (3)
O10.0199 (18)0.0240 (18)0.040 (2)0.0013 (12)0.0053 (15)0.0023 (13)
O20.0215 (13)0.0172 (15)0.0338 (16)0.0030 (12)0.0030 (11)0.0003 (12)
O30.0241 (19)0.0197 (17)0.123 (4)0.0005 (14)0.003 (2)0.008 (2)
O40.0272 (18)0.0168 (16)0.097 (3)0.0008 (13)0.0055 (18)0.0072 (18)
O50.0176 (13)0.0223 (17)0.0416 (17)0.0007 (10)0.0020 (12)0.0048 (11)
O60.0245 (19)0.0153 (16)0.0348 (18)0.0027 (15)0.0111 (13)0.0002 (13)
O70.156 (4)0.139 (4)0.145 (4)0.016 (3)0.016 (3)0.004 (3)
N10.0260 (15)0.0231 (16)0.0225 (14)0.000 (2)0.0027 (11)0.001 (2)
N20.0236 (15)0.0224 (17)0.0250 (14)0.002 (2)0.0008 (11)0.001 (2)
N30.092 (3)0.083 (3)0.070 (3)0.007 (2)0.019 (2)0.008 (2)
C10.024 (2)0.018 (2)0.0167 (19)0.0031 (17)0.0045 (15)0.0019 (16)
C20.024 (2)0.0151 (19)0.0225 (19)0.0007 (16)0.0028 (16)0.0008 (15)
C30.024 (2)0.024 (2)0.031 (2)0.0011 (18)0.0023 (17)0.0036 (18)
C40.021 (2)0.017 (2)0.033 (2)0.0020 (16)0.0053 (17)0.0016 (17)
C50.032 (2)0.021 (2)0.042 (3)0.0113 (18)0.004 (2)0.004 (2)
C60.022 (2)0.027 (2)0.047 (3)0.0019 (18)0.0043 (19)0.003 (2)
C70.023 (2)0.022 (2)0.039 (3)0.0035 (17)0.0015 (19)0.0071 (19)
C80.027 (2)0.020 (2)0.049 (3)0.0026 (18)0.008 (2)0.0056 (19)
C90.044 (3)0.029 (3)0.032 (3)0.015 (3)0.003 (2)0.001 (2)
C100.055 (3)0.039 (3)0.029 (3)0.018 (3)0.001 (3)0.005 (3)
C110.0246 (19)0.061 (4)0.0252 (19)0.003 (2)0.0002 (15)0.003 (3)
C120.0251 (19)0.059 (3)0.0273 (18)0.003 (3)0.0001 (15)0.001 (3)
C130.057 (4)0.029 (3)0.023 (3)0.019 (3)0.002 (3)0.004 (2)
C140.062 (4)0.038 (3)0.026 (3)0.026 (3)0.012 (3)0.012 (2)
C150.135 (4)0.142 (5)0.132 (5)0.002 (3)0.010 (3)0.002 (3)
C160.146 (5)0.138 (4)0.142 (5)0.015 (3)0.014 (3)0.002 (3)
C170.129 (4)0.124 (4)0.126 (4)0.004 (3)0.016 (3)0.001 (3)
Geometric parameters (Å, º) top
Co1—O52.047 (3)C3—H30.9300
Co1—O62.048 (3)C4—C51.386 (6)
Co1—O12.131 (4)C4—C81.504 (6)
Co1—O22.177 (3)C5—C61.367 (7)
Co1—N2i2.271 (3)C5—H50.9300
Co1—N12.281 (3)C6—C71.391 (6)
Co1—C12.500 (4)C6—H60.9300
O1—C11.268 (5)C7—H70.9300
O2—C11.278 (5)C9—C101.517 (8)
O3—C81.229 (6)C9—H9A0.9700
O4—C81.272 (6)C9—H9B0.9700
O5—H5A0.8500C10—H10A0.9700
O5—H5B0.8500C10—H10B0.9700
O6—H6A0.8500C11—C121.524 (5)
O6—H6B0.8500C11—H11A0.9700
O7—C171.262 (9)C11—H11B0.9700
N1—C121.478 (5)C12—H12A0.9700
N1—C91.482 (7)C12—H12B0.9700
N1—C131.493 (8)C13—C141.543 (8)
N2—C141.466 (7)C13—H13A0.9700
N2—C111.487 (5)C13—H13B0.9700
N2—C101.490 (8)C14—H14A0.9700
N2—Co1ii2.271 (3)C14—H14B0.9700
N3—C161.345 (14)C15—H15A0.9600
N3—C171.349 (14)C15—H15B0.9600
N3—C151.424 (14)C15—H15C0.9600
C1—C21.489 (6)C16—H16A0.9600
C2—C31.362 (6)C16—H16B0.9600
C2—C71.387 (6)C16—H16C0.9600
C3—C41.408 (6)C17—H170.9300
O5—Co1—O695.87 (13)C4—C5—H5119.4
O5—Co1—O1101.40 (11)C5—C6—C7120.4 (4)
O6—Co1—O1162.66 (14)C5—C6—H6119.8
O5—Co1—O2162.59 (11)C7—C6—H6119.8
O6—Co1—O2101.53 (13)C2—C7—C6119.0 (4)
O1—Co1—O261.21 (10)C2—C7—H7120.5
O5—Co1—N2i89.13 (12)C6—C7—H7120.5
O6—Co1—N2i90.12 (17)O3—C8—O4125.0 (4)
O1—Co1—N2i91.62 (17)O3—C8—C4117.7 (4)
O2—Co1—N2i90.39 (12)O4—C8—C4117.2 (4)
O5—Co1—N189.47 (12)N1—C9—C10112.7 (5)
O6—Co1—N187.53 (17)N1—C9—H9A109.1
O1—Co1—N191.11 (17)C10—C9—H9A109.1
O2—Co1—N191.70 (12)N1—C9—H9B109.1
N2i—Co1—N1177.1 (3)C10—C9—H9B109.1
O5—Co1—C1131.86 (13)H9A—C9—H9B107.8
O6—Co1—C1132.26 (15)N2—C10—C9111.1 (4)
O1—Co1—C130.47 (12)N2—C10—H10A109.4
O2—Co1—C130.74 (12)C9—C10—H10A109.4
N2i—Co1—C190.99 (16)N2—C10—H10B109.4
N1—Co1—C191.81 (16)C9—C10—H10B109.4
C1—O1—Co191.1 (3)H10A—C10—H10B108.0
C1—O2—Co188.7 (2)N2—C11—C12111.8 (3)
Co1—O5—H5A125.2N2—C11—H11A109.3
Co1—O5—H5B129.4C12—C11—H11A109.3
H5A—O5—H5B105.3N2—C11—H11B109.3
Co1—O6—H6A109.2C12—C11—H11B109.3
Co1—O6—H6B122.3H11A—C11—H11B107.9
H6A—O6—H6B124.9N1—C12—C11111.7 (3)
C12—N1—C9106.5 (5)N1—C12—H12A109.3
C12—N1—C13108.0 (5)C11—C12—H12A109.3
C9—N1—C13106.8 (3)N1—C12—H12B109.3
C12—N1—Co1110.6 (2)C11—C12—H12B109.3
C9—N1—Co1112.4 (3)H12A—C12—H12B107.9
C13—N1—Co1112.2 (3)N1—C13—C14110.1 (4)
C14—N2—C11106.0 (5)N1—C13—H13A109.6
C14—N2—C10107.0 (3)C14—C13—H13A109.6
C11—N2—C10107.8 (5)N1—C13—H13B109.6
C14—N2—Co1ii113.6 (3)C14—C13—H13B109.6
C11—N2—Co1ii112.5 (2)H13A—C13—H13B108.2
C10—N2—Co1ii109.6 (3)N2—C14—C13112.9 (4)
C16—N3—C17117.3 (10)N2—C14—H14A109.0
C16—N3—C15128.7 (11)C13—C14—H14A109.0
C17—N3—C15114.0 (9)N2—C14—H14B109.0
O1—C1—O2119.0 (4)C13—C14—H14B109.0
O1—C1—C2120.1 (4)H14A—C14—H14B107.8
O2—C1—C2120.9 (4)N3—C15—H15A109.5
O1—C1—Co158.4 (2)N3—C15—H15B109.5
O2—C1—Co160.52 (19)H15A—C15—H15B109.5
C2—C1—Co1178.3 (3)N3—C15—H15C109.5
C3—C2—C7120.4 (4)H15A—C15—H15C109.5
C3—C2—C1120.7 (4)H15B—C15—H15C109.5
C7—C2—C1118.9 (4)N3—C16—H16A109.5
C2—C3—C4121.1 (4)N3—C16—H16B109.5
C2—C3—H3119.4H16A—C16—H16B109.5
C4—C3—H3119.4N3—C16—H16C109.5
C5—C4—C3117.7 (4)H16A—C16—H16C109.5
C5—C4—C8122.0 (4)H16B—C16—H16C109.5
C3—C4—C8120.2 (4)O7—C17—N3119.8 (12)
C6—C5—C4121.3 (4)O7—C17—H17120.1
C6—C5—H5119.4N3—C17—H17120.1
O5—Co1—O1—C1178.6 (2)O2—C1—C2—C3169.3 (4)
O6—Co1—O1—C16.4 (5)O1—C1—C2—C7166.0 (4)
O2—Co1—O1—C10.4 (2)O2—C1—C2—C712.3 (6)
N2i—Co1—O1—C189.2 (2)C7—C2—C3—C42.2 (6)
N1—Co1—O1—C191.7 (2)C1—C2—C3—C4176.1 (4)
O5—Co1—O2—C13.0 (5)C2—C3—C4—C50.8 (6)
O6—Co1—O2—C1178.5 (2)C2—C3—C4—C8178.9 (4)
O1—Co1—O2—C10.3 (2)C3—C4—C5—C60.2 (7)
N2i—Co1—O2—C191.3 (3)C8—C4—C5—C6179.9 (5)
N1—Co1—O2—C190.7 (3)C4—C5—C6—C70.3 (8)
O5—Co1—N1—C12169.8 (5)C3—C2—C7—C62.7 (7)
O6—Co1—N1—C1273.9 (5)C1—C2—C7—C6175.7 (4)
O1—Co1—N1—C1288.8 (5)C5—C6—C7—C21.7 (7)
O2—Co1—N1—C1227.6 (5)C5—C4—C8—O3173.0 (5)
C1—Co1—N1—C1258.4 (5)C3—C4—C8—O36.7 (7)
O5—Co1—N1—C971.4 (4)C5—C4—C8—O46.5 (7)
O6—Co1—N1—C9167.3 (4)C3—C4—C8—O4173.8 (4)
O1—Co1—N1—C930.0 (4)C12—N1—C9—C1054.4 (6)
O2—Co1—N1—C991.3 (4)C13—N1—C9—C1060.7 (5)
C1—Co1—N1—C960.5 (4)Co1—N1—C9—C10175.7 (4)
O5—Co1—N1—C1349.1 (4)C14—N2—C10—C954.4 (5)
O6—Co1—N1—C1346.8 (4)C11—N2—C10—C959.3 (6)
O1—Co1—N1—C13150.5 (4)Co1ii—N2—C10—C9178.0 (4)
O2—Co1—N1—C13148.3 (4)N1—C9—C10—N25.2 (7)
C1—Co1—N1—C13179.0 (4)C14—N2—C11—C1262.2 (7)
Co1—O1—C1—O20.6 (4)C10—N2—C11—C1252.1 (7)
Co1—O1—C1—C2178.9 (3)Co1ii—N2—C11—C12173.0 (5)
Co1—O2—C1—O10.6 (4)C9—N1—C12—C1161.6 (7)
Co1—O2—C1—C2178.9 (3)C13—N1—C12—C1152.8 (7)
O5—Co1—C1—O11.8 (3)Co1—N1—C12—C11175.9 (5)
O6—Co1—C1—O1177.4 (2)N2—C11—C12—N18.0 (8)
O2—Co1—C1—O1179.4 (4)C12—N1—C13—C1459.7 (6)
N2i—Co1—C1—O191.5 (2)C9—N1—C13—C1454.5 (5)
N1—Co1—C1—O189.1 (2)Co1—N1—C13—C14178.2 (4)
O5—Co1—C1—O2178.8 (2)C11—N2—C14—C1354.8 (7)
O6—Co1—C1—O22.0 (3)C10—N2—C14—C1360.1 (6)
O1—Co1—C1—O2179.4 (4)Co1ii—N2—C14—C13178.8 (4)
N2i—Co1—C1—O289.1 (2)N1—C13—C14—N24.8 (8)
N1—Co1—C1—O290.3 (2)C16—N3—C17—O7176.1 (12)
O1—C1—C2—C312.4 (6)C15—N3—C17—O74.1 (17)
Symmetry codes: (i) x, y, z1; (ii) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H6B···O4iii0.851.882.713 (5)167
O6—H6A···O3iv0.851.822.608 (5)154
O5—H5B···O2v0.851.892.716 (4)164
O5—H5A···O4iv0.851.772.615 (4)174
Symmetry codes: (iii) x+2, y1/2, z+1; (iv) x+1, y1/2, z+1; (v) x1, y, z.
 

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