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The coordination polyhedron of CoII in the title structure, [Co(C8H4NO)2(C12H8N2)(H2O)2], is a slightly distorted octahedron defined by an N2O4 donor set. Hydro­gen bonds are formed between the coordinated water mol­ecules and O atoms of the carboxyl­ate groups, stabilizing the structure and leading to the formation of a one-dimensional ladder architecture.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803028824/tk6146sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803028824/tk6146Isup2.hkl
Contains datablock I

CCDC reference: 231833

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.046
  • wR factor = 0.084
  • Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.99 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 16 PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 2.92 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for N1 - C1 = 6.25 su PLAT230_ALERT_2_C Hirshfeld Test Diff for N2 - C10 = 6.18 su PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C17 - C20 = 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C25 - C28 = 1.45 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 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 5 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 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I) top
Crystal data top
[Co(C8H4NO)2(C12H8N2)(H2O)2]Z = 2
Mr = 567.41F(000) = 582
Triclinic, P1Dx = 1.532 Mg m3
a = 7.6930 (8) ÅMo Kα radiation, λ = 0.71073 Å
b = 8.9579 (10) ÅCell parameters from 1529 reflections
c = 18.538 (2) Åθ = 4.9–47.7°
α = 96.987 (2)°µ = 0.75 mm1
β = 95.358 (2)°T = 293 K
γ = 102.126 (2)°Plate, red
V = 1230.4 (2) Å30.43 × 0.22 × 0.12 mm
Data collection top
CCD area detector
diffractometer
4983 independent reflections
Radiation source: fine-focus sealed tube3285 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.046
φ and ω scansθmax = 26.5°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1997)
h = 99
Tmin = 0.734, Tmax = 0.925k = 1111
7011 measured reflectionsl = 2317
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)] = 0.046Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.084All H-atom parameters refined
S = 0.83 w = 1/[σ2(Fo2) + (0.0232P)2]
where P = (Fo2 + 2Fc2)/3
4983 reflections(Δ/σ)max < 0.001
431 parametersΔρmax = 0.49 e Å3
10 restraintsΔρmin = 0.39 e Å3
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
Co10.53456 (5)0.68729 (5)0.63170 (2)0.02849 (13)
O10.0707 (2)0.6297 (3)0.62553 (11)0.0444 (6)
O20.3311 (2)0.7915 (2)0.66875 (10)0.0347 (5)
O30.5985 (3)0.3474 (2)0.67973 (11)0.0440 (6)
O40.4823 (3)0.5503 (2)0.71292 (10)0.0390 (5)
O50.3316 (3)0.5397 (3)0.55499 (13)0.0420 (6)
O60.7125 (3)0.5459 (3)0.59446 (11)0.0331 (5)
N10.7187 (3)0.8641 (3)0.70452 (12)0.0310 (6)
N20.6396 (3)0.8423 (3)0.55966 (12)0.0296 (6)
N30.0299 (5)0.7005 (4)1.03407 (18)0.0864 (12)
N40.3661 (4)0.1656 (4)1.04841 (16)0.0745 (10)
C10.7505 (4)0.8761 (4)0.77661 (18)0.0401 (8)
C20.8699 (5)1.0003 (4)0.8192 (2)0.0465 (9)
C30.9602 (5)1.1144 (4)0.7868 (2)0.0504 (10)
C40.9305 (4)1.1091 (4)0.71078 (18)0.0396 (8)
C51.0145 (5)1.2259 (4)0.6710 (2)0.0505 (10)
C60.9732 (4)1.2157 (4)0.5985 (2)0.0511 (10)
C70.8446 (4)1.0872 (4)0.55716 (18)0.0373 (8)
C80.7965 (4)1.0712 (4)0.4819 (2)0.0466 (9)
C90.6757 (5)0.9438 (4)0.44724 (18)0.0434 (9)
C100.6007 (4)0.8325 (4)0.48840 (17)0.0381 (8)
C110.7621 (3)0.9692 (3)0.59460 (16)0.0307 (7)
C120.8057 (3)0.9805 (3)0.67162 (16)0.0300 (7)
C130.1796 (4)0.7131 (4)0.67615 (17)0.0352 (7)
C140.1354 (4)0.7123 (3)0.75388 (17)0.0368 (8)
C150.2374 (4)0.8224 (4)0.80993 (19)0.0478 (9)
C160.2052 (5)0.8197 (4)0.8810 (2)0.0506 (10)
C170.0715 (4)0.7046 (4)0.89927 (17)0.0427 (8)
C180.0319 (5)0.5951 (4)0.84451 (19)0.0486 (9)
C190.0024 (4)0.6004 (4)0.77299 (19)0.0443 (8)
C200.0454 (5)0.7024 (4)0.9744 (2)0.0590 (10)
C210.5246 (4)0.4245 (3)0.72268 (16)0.0308 (7)
C220.4866 (3)0.3694 (3)0.79429 (15)0.0303 (7)
C230.4062 (4)0.4498 (4)0.84464 (17)0.0380 (8)
C240.3754 (4)0.4007 (4)0.91078 (18)0.0424 (8)
C250.4262 (4)0.2695 (4)0.92741 (17)0.0399 (8)
C260.5105 (5)0.1886 (4)0.87856 (19)0.0464 (9)
C270.5371 (4)0.2378 (4)0.81151 (19)0.0441 (9)
C280.3915 (4)0.2120 (4)0.99539 (19)0.0511 (9)
H10.688 (3)0.793 (3)0.7948 (14)0.033 (8)*
H20.888 (4)1.003 (3)0.8685 (10)0.043 (9)*
H31.044 (4)1.196 (3)0.8129 (16)0.053 (10)*
H41.094 (4)1.310 (4)0.6994 (18)0.075 (12)*
H51.022 (4)1.292 (4)0.5723 (16)0.060 (11)*
H60.842 (3)1.148 (2)0.4577 (12)0.029 (8)*
H70.634 (4)0.927 (3)0.3985 (10)0.050*
H80.515 (4)0.740 (3)0.4684 (15)0.046 (9)*
H90.332 (3)0.899 (3)0.7931 (15)0.061 (10)*
H100.267 (4)0.886 (4)0.9211 (16)0.058 (11)*
H110.124 (4)0.523 (3)0.8626 (15)0.047 (9)*
H120.077 (3)0.522 (3)0.7346 (12)0.047 (9)*
H130.378 (3)0.538 (3)0.8345 (13)0.026 (8)*
H140.320 (3)0.455 (3)0.9423 (13)0.050 (10)*
H150.530 (4)0.097 (2)0.8874 (16)0.062 (11)*
H160.582 (4)0.176 (4)0.7768 (16)0.057 (11)*
H170.239 (3)0.566 (4)0.5723 (16)0.066 (12)*
H180.323 (4)0.524 (4)0.5084 (10)0.058 (11)*
H200.825 (2)0.586 (3)0.6056 (15)0.047 (10)*
H190.681 (4)0.471 (3)0.6196 (16)0.046 (10)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0262 (2)0.0303 (2)0.0285 (2)0.00269 (17)0.00579 (17)0.00683 (17)
O10.0283 (11)0.0636 (16)0.0361 (13)0.0013 (11)0.0058 (10)0.0013 (11)
O20.0290 (11)0.0362 (12)0.0399 (13)0.0050 (10)0.0114 (10)0.0083 (10)
O30.0565 (14)0.0391 (13)0.0426 (13)0.0151 (11)0.0230 (12)0.0095 (11)
O40.0524 (13)0.0370 (13)0.0350 (12)0.0164 (11)0.0160 (10)0.0151 (10)
O50.0292 (12)0.0583 (16)0.0332 (14)0.0040 (11)0.0043 (11)0.0048 (12)
O60.0264 (12)0.0383 (14)0.0338 (13)0.0030 (10)0.0064 (10)0.0077 (11)
N10.0317 (13)0.0349 (15)0.0268 (14)0.0070 (12)0.0032 (11)0.0067 (11)
N20.0287 (13)0.0359 (15)0.0255 (14)0.0074 (11)0.0051 (11)0.0077 (11)
N30.091 (3)0.109 (3)0.049 (2)0.001 (2)0.016 (2)0.008 (2)
N40.096 (3)0.086 (3)0.048 (2)0.020 (2)0.0168 (19)0.0322 (19)
C10.0400 (19)0.041 (2)0.042 (2)0.0139 (17)0.0046 (17)0.0088 (17)
C20.049 (2)0.050 (2)0.038 (2)0.0165 (18)0.0064 (19)0.0033 (19)
C30.035 (2)0.047 (2)0.060 (3)0.0077 (18)0.0077 (19)0.013 (2)
C40.0315 (17)0.0353 (19)0.048 (2)0.0055 (15)0.0010 (16)0.0023 (16)
C50.041 (2)0.032 (2)0.072 (3)0.0000 (17)0.007 (2)0.004 (2)
C60.046 (2)0.033 (2)0.075 (3)0.0026 (17)0.017 (2)0.017 (2)
C70.0355 (17)0.0352 (19)0.046 (2)0.0109 (15)0.0173 (16)0.0107 (16)
C80.051 (2)0.045 (2)0.056 (3)0.0192 (19)0.0260 (19)0.0255 (19)
C90.050 (2)0.050 (2)0.038 (2)0.0194 (18)0.0158 (18)0.0178 (18)
C100.0385 (19)0.039 (2)0.039 (2)0.0119 (16)0.0097 (16)0.0058 (16)
C110.0249 (15)0.0299 (18)0.0392 (19)0.0077 (13)0.0086 (14)0.0064 (14)
C120.0238 (15)0.0309 (17)0.0357 (18)0.0073 (13)0.0054 (14)0.0033 (14)
C130.0322 (17)0.042 (2)0.0354 (19)0.0145 (15)0.0086 (15)0.0075 (15)
C140.0336 (17)0.0370 (19)0.0400 (19)0.0079 (15)0.0057 (15)0.0056 (15)
C150.049 (2)0.044 (2)0.045 (2)0.0004 (18)0.0105 (18)0.0015 (17)
C160.054 (2)0.055 (2)0.038 (2)0.0074 (19)0.0065 (19)0.0040 (19)
C170.0416 (19)0.056 (2)0.0322 (19)0.0151 (17)0.0084 (16)0.0046 (17)
C180.042 (2)0.061 (3)0.045 (2)0.0065 (19)0.0126 (18)0.0195 (19)
C190.0383 (19)0.047 (2)0.045 (2)0.0046 (17)0.0058 (17)0.0036 (17)
C200.061 (2)0.068 (3)0.047 (2)0.009 (2)0.009 (2)0.008 (2)
C210.0259 (15)0.0314 (19)0.0317 (18)0.0015 (14)0.0011 (14)0.0068 (14)
C220.0263 (15)0.0285 (17)0.0350 (18)0.0022 (13)0.0014 (14)0.0080 (14)
C230.048 (2)0.031 (2)0.038 (2)0.0093 (16)0.0083 (16)0.0119 (16)
C240.052 (2)0.038 (2)0.040 (2)0.0111 (17)0.0170 (17)0.0071 (17)
C250.0423 (18)0.039 (2)0.039 (2)0.0033 (16)0.0052 (16)0.0171 (16)
C260.056 (2)0.036 (2)0.053 (2)0.0147 (18)0.0099 (18)0.0211 (18)
C270.051 (2)0.042 (2)0.046 (2)0.0163 (18)0.0187 (18)0.0123 (17)
C280.059 (2)0.056 (2)0.040 (2)0.0109 (19)0.0058 (18)0.0144 (18)
Geometric parameters (Å, º) top
Co1—O22.1097 (19)C7—C81.392 (4)
Co1—O42.0710 (18)C7—C111.407 (4)
Co1—O52.114 (2)C8—C91.357 (5)
Co1—O62.156 (2)C8—H60.896 (16)
Co1—N12.126 (2)C9—C101.391 (4)
Co1—N22.132 (2)C9—H70.914 (16)
O1—C131.249 (3)C10—H80.95 (3)
O2—C131.257 (3)C11—C121.422 (4)
O3—C211.245 (3)C13—C141.512 (4)
O4—C211.265 (3)C14—C151.393 (4)
O5—H170.868 (18)C14—C191.402 (4)
O5—H180.853 (17)C15—C161.365 (4)
O6—H200.860 (17)C15—H90.993 (17)
O6—H190.87 (3)C16—C171.393 (4)
N1—C11.323 (4)C16—H100.92 (3)
N1—C121.358 (3)C17—C181.380 (4)
N2—C101.315 (3)C17—C201.427 (4)
N2—C111.363 (3)C18—C191.371 (4)
N3—C201.126 (4)C18—H110.97 (3)
N4—C281.131 (4)C19—H120.980 (17)
C1—C21.388 (4)C21—C221.504 (4)
C1—H10.92 (2)C22—C231.380 (4)
C2—C31.348 (5)C22—C271.380 (4)
C2—H20.907 (16)C23—C241.376 (4)
C3—C41.400 (4)C23—H130.90 (2)
C3—H30.92 (3)C24—C251.374 (4)
C4—C121.406 (4)C24—H140.907 (17)
C4—C51.431 (4)C25—C261.384 (5)
C5—C61.340 (5)C25—C281.445 (4)
C5—H40.93 (3)C26—C271.387 (4)
C6—C71.434 (4)C26—H150.900 (17)
C6—H50.92 (3)C27—H160.93 (3)
O2—Co1—O586.55 (9)C10—C9—H7116.1 (19)
O2—Co1—O6170.69 (8)N2—C10—C9124.0 (3)
O2—Co1—N186.77 (8)N2—C10—H8111.9 (17)
O2—Co1—N2100.25 (8)C9—C10—H8124.1 (17)
O4—Co1—O285.13 (8)N2—C11—C7122.3 (3)
O4—Co1—O592.75 (9)N2—C11—C12117.8 (2)
O4—Co1—O688.44 (8)C7—C11—C12119.9 (3)
O4—Co1—N192.85 (8)N1—C12—C4122.7 (3)
O4—Co1—N2168.76 (8)N1—C12—C11116.8 (2)
O5—Co1—O687.05 (9)C4—C12—C11120.5 (3)
O5—Co1—N1170.89 (9)O1—C13—O2125.3 (3)
O5—Co1—N297.40 (9)O1—C13—C14118.6 (3)
O6—Co1—N1100.28 (9)O2—C13—C14115.9 (3)
O6—Co1—N287.27 (9)C15—C14—C19117.7 (3)
N1—Co1—N277.72 (9)C15—C14—C13119.9 (3)
C13—O2—Co1121.84 (19)C19—C14—C13122.4 (3)
C21—O4—Co1130.66 (19)C16—C15—C14120.9 (3)
Co1—O5—H1798 (2)C16—C15—H9125.0 (19)
Co1—O5—H18130 (2)C14—C15—H9114.1 (18)
H17—O5—H18114 (3)C15—C16—C17120.6 (3)
Co1—O6—H20116 (2)C15—C16—H10127 (2)
Co1—O6—H1998 (2)C17—C16—H10112.7 (19)
H20—O6—H19110 (3)C18—C17—C16119.3 (3)
C1—N1—C12117.8 (3)C18—C17—C20121.5 (3)
C1—N1—Co1127.8 (2)C16—C17—C20119.1 (3)
C12—N1—Co1114.26 (18)C19—C18—C17119.9 (3)
C10—N2—C11117.4 (3)C19—C18—H11127.0 (17)
C10—N2—Co1129.3 (2)C17—C18—H11113.0 (17)
C11—N2—Co1113.35 (17)C18—C19—C14121.4 (3)
N1—C1—C2122.9 (3)C18—C19—H12119.2 (17)
N1—C1—H1112.9 (17)C14—C19—H12119.4 (16)
C2—C1—H1124.1 (17)N3—C20—C17178.0 (4)
C3—C2—C1119.6 (3)O3—C21—O4125.8 (3)
C3—C2—H2120.8 (19)O3—C21—C22118.5 (3)
C1—C2—H2119.6 (19)O4—C21—C22115.6 (3)
C2—C3—C4120.1 (3)C23—C22—C27118.7 (3)
C2—C3—H3122.2 (18)C23—C22—C21121.6 (3)
C4—C3—H3117.7 (19)C27—C22—C21119.7 (3)
C3—C4—C12116.8 (3)C24—C23—C22121.3 (3)
C3—C4—C5124.8 (3)C24—C23—H13119.9 (17)
C12—C4—C5118.4 (3)C22—C23—H13118.8 (17)
C6—C5—C4121.3 (3)C25—C24—C23119.6 (3)
C6—C5—H4123 (2)C25—C24—H14121.3 (19)
C4—C5—H4115 (2)C23—C24—H14119.1 (19)
C5—C6—C7121.7 (3)C24—C25—C26120.3 (3)
C5—C6—H5122 (2)C24—C25—C28121.1 (3)
C7—C6—H5115.8 (19)C26—C25—C28118.6 (3)
C8—C7—C11117.7 (3)C25—C26—C27119.4 (3)
C8—C7—C6124.0 (3)C25—C26—H15119 (2)
C11—C7—C6118.3 (3)C27—C26—H15121 (2)
C9—C8—C7119.8 (3)C22—C27—C26120.7 (3)
C9—C8—H6121.4 (17)C22—C27—H16120.4 (19)
C7—C8—H6118.7 (17)C26—C27—H16118.7 (19)
C8—C9—C10118.8 (3)N4—C28—C25179.0 (4)
C8—C9—H7125.0 (19)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H19···O30.87 (3)1.74 (3)2.591 (3)169 (3)
O6—H20···O1i0.86 (2)1.84 (2)2.687 (3)168 (3)
O5—H18···O6ii0.85 (2)1.91 (2)2.753 (3)171 (3)
O5—H17···O20.87 (2)2.47 (3)2.895 (3)111 (2)
O5—H17···O10.87 (2)1.84 (2)2.702 (3)169 (3)
Symmetry codes: (i) x+1, y, z; (ii) x+1, y+1, z+1.
 

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