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In the title compound, {[Co(C15H16FN4O3)2]·2H2O}n, the CoII atom (site symmetry \overline{1}) exists in a distorted trans-CoN2O4 octa­hedral geometry that is defined by two monodentate N-bonded and two bidentate O,O-bonded 1-ethyl-6-fluoro-4-oxo-7-(1-piperazine)-1,4-dihydro-1,8-naphthyridine-3-carb­oxy­l­ate (enox) monoanions. The extended two-dimensional structure is a square grid.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806052640/hb2230sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806052640/hb2230Isup2.hkl
Contains datablock I

CCDC reference: 633870

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.005 Å
  • Disorder in solvent or counterion
  • R factor = 0.049
  • wR factor = 0.140
  • Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O2 .. O2W .. 2.79 Ang.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.05 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.18 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.70 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.18 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc. PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... >O1W PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O2W PLAT430_ALERT_2_C Short Inter D...A Contact O1W .. O2 .. 2.86 Ang.
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C30 H32 Co1 F2 N8 O8 Atom count from _chemical_formula_moiety:C30 H36 Co1 F2 N8 O8
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); 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, 1998); software used to prepare material for publication: SHELXTL.

Poly[[bis(µ-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)- 1,4-dihydro-1,8-naphtyridine-3-carboxylato)cobalt(II)] dihydrate] top
Crystal data top
[Co(C15H16FN4O3)2]·2H2OF(000) = 754
Mr = 729.57Dx = 1.470 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 7899 reflections
a = 5.9422 (4) Åθ = 1.8–25.1°
b = 21.4433 (16) ŵ = 0.59 mm1
c = 13.147 (1) ÅT = 273 K
β = 100.290 (2)°Prism, pink
V = 1648.3 (2) Å30.32 × 0.26 × 0.18 mm
Z = 2
Data collection top
Bruker SMART CCD
diffractometer
2921 independent reflections
Radiation source: fine-focus sealed tube2204 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.049
ω scansθmax = 25.1°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 74
Tmin = 0.833, Tmax = 0.901k = 2525
8212 measured reflectionsl = 1315
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)] = 0.049Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.140H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.0722P)2 + 0.8753P]
where P = (Fo2 + 2Fc2)/3
2921 reflections(Δ/σ)max < 0.001
231 parametersΔρmax = 0.58 e Å3
1 restraintΔρmin = 0.28 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*/UeqOcc. (<1)
O1W0.706 (3)0.5030 (6)0.0370 (8)0.236 (6)0.558 (8)
O2W1.011 (4)0.4486 (8)0.0747 (10)0.236 (6)0.442 (8)
Co10.50000.50000.50000.0275 (2)
F10.2027 (4)0.24733 (11)0.3505 (2)0.0712 (8)
O10.7150 (4)0.50170 (8)0.39454 (17)0.0321 (5)
O20.8575 (5)0.48538 (13)0.2537 (2)0.0604 (8)
O30.3467 (4)0.42306 (9)0.42102 (17)0.0353 (5)
N10.4900 (5)0.32966 (12)0.1679 (2)0.0415 (7)
N20.2187 (5)0.25384 (12)0.1848 (2)0.0380 (7)
N30.0412 (5)0.17533 (12)0.1956 (2)0.0383 (7)
N40.2455 (4)0.05952 (11)0.1052 (2)0.0333 (6)
H40.149 (4)0.0326 (12)0.135 (2)0.040*
C10.7238 (5)0.47221 (14)0.3124 (3)0.0343 (7)
C20.5685 (5)0.41691 (13)0.2850 (2)0.0328 (7)
C30.6023 (6)0.38232 (15)0.2021 (3)0.0413 (8)
H30.71300.39640.16570.050*
C40.3197 (5)0.30808 (14)0.2186 (2)0.0344 (7)
C50.0537 (5)0.23036 (14)0.2310 (2)0.0346 (7)
C60.0179 (5)0.26604 (15)0.3104 (3)0.0402 (8)
C70.0868 (6)0.31932 (15)0.3452 (3)0.0392 (8)
H70.03800.34120.39830.047*
C80.2695 (5)0.34199 (13)0.3018 (2)0.0321 (7)
C90.3945 (5)0.39759 (13)0.3414 (2)0.0311 (7)
C100.0489 (6)0.14329 (17)0.1137 (3)0.0527 (10)
H10A0.17310.11600.14390.063*
H10B0.10920.17370.07090.063*
C110.1364 (6)0.10558 (16)0.0480 (3)0.0467 (9)
H11A0.25270.13390.01340.056*
H11B0.07110.08420.00490.056*
C120.3203 (6)0.09116 (17)0.1916 (3)0.0476 (9)
H12A0.37730.06010.23440.057*
H12B0.44660.11860.16450.057*
C130.1356 (7)0.12932 (17)0.2594 (3)0.0519 (10)
H13A0.20020.15050.31270.062*
H13B0.01480.10190.29290.062*
C140.5407 (7)0.29830 (19)0.0741 (3)0.0550 (10)
H14A0.69990.30510.06950.066*
H14B0.51740.25380.07980.066*
C150.3952 (10)0.3215 (3)0.0206 (4)0.0988 (18)
H15A0.23730.31600.01550.148*
H15B0.42780.29870.07910.148*
H15C0.42550.36500.02910.148*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O1W0.421 (19)0.211 (11)0.092 (6)0.124 (10)0.093 (9)0.011 (6)
O2W0.421 (19)0.211 (11)0.092 (6)0.124 (10)0.093 (9)0.011 (6)
Co10.0323 (3)0.0164 (3)0.0328 (3)0.0003 (2)0.0035 (2)0.0026 (2)
F10.0666 (15)0.0564 (14)0.104 (2)0.0315 (12)0.0525 (14)0.0349 (13)
O10.0342 (12)0.0227 (11)0.0388 (12)0.0041 (9)0.0050 (9)0.0031 (9)
O20.0730 (18)0.0590 (17)0.0569 (17)0.0388 (14)0.0322 (14)0.0223 (13)
O30.0401 (12)0.0248 (11)0.0423 (13)0.0050 (9)0.0108 (10)0.0099 (10)
N10.0507 (17)0.0333 (15)0.0446 (17)0.0136 (13)0.0194 (13)0.0142 (13)
N20.0449 (16)0.0260 (13)0.0441 (16)0.0097 (12)0.0111 (13)0.0098 (12)
N30.0437 (16)0.0285 (14)0.0447 (17)0.0132 (12)0.0133 (13)0.0127 (12)
N40.0366 (15)0.0224 (13)0.0397 (16)0.0032 (11)0.0036 (12)0.0017 (11)
C10.0371 (17)0.0257 (16)0.0399 (19)0.0034 (14)0.0066 (14)0.0038 (15)
C20.0411 (18)0.0227 (15)0.0339 (17)0.0072 (13)0.0049 (13)0.0046 (13)
C30.0444 (19)0.0357 (18)0.046 (2)0.0141 (15)0.0151 (15)0.0071 (16)
C40.0397 (18)0.0264 (16)0.0374 (18)0.0058 (14)0.0078 (14)0.0055 (14)
C50.0356 (17)0.0280 (16)0.0394 (18)0.0049 (13)0.0050 (14)0.0055 (14)
C60.0357 (18)0.0345 (18)0.054 (2)0.0091 (14)0.0183 (15)0.0103 (16)
C70.0440 (19)0.0299 (17)0.047 (2)0.0053 (14)0.0154 (16)0.0116 (15)
C80.0366 (17)0.0220 (15)0.0370 (17)0.0026 (13)0.0052 (13)0.0056 (13)
C90.0344 (17)0.0197 (14)0.0383 (18)0.0003 (13)0.0037 (13)0.0045 (13)
C100.056 (2)0.042 (2)0.064 (3)0.0203 (18)0.0232 (19)0.0216 (19)
C110.063 (2)0.0357 (19)0.044 (2)0.0234 (17)0.0179 (17)0.0130 (16)
C120.053 (2)0.0408 (19)0.052 (2)0.0186 (17)0.0182 (17)0.0078 (17)
C130.073 (3)0.039 (2)0.045 (2)0.0166 (18)0.0152 (19)0.0074 (17)
C140.063 (2)0.052 (2)0.057 (2)0.0185 (19)0.0266 (19)0.0219 (19)
C150.099 (4)0.138 (5)0.059 (3)0.002 (4)0.010 (3)0.027 (3)
Geometric parameters (Å, º) top
Co1—O12.047 (2)C2—C91.437 (4)
Co1—O1i2.047 (2)C3—H30.9300
Co1—O3i2.0718 (19)C4—C81.390 (4)
Co1—O32.0718 (19)C5—C61.419 (5)
Co1—N4ii2.254 (2)C6—C71.342 (4)
Co1—N4iii2.254 (2)C7—C81.400 (4)
F1—C61.361 (4)C7—H70.9300
O1—C11.260 (4)C8—C91.451 (4)
O2—C11.235 (4)C10—C111.507 (5)
O3—C91.257 (4)C10—H10A0.9700
N1—C31.347 (4)C10—H10B0.9700
N1—C41.386 (4)C11—H11A0.9700
N1—C141.482 (4)C11—H11B0.9700
N2—C51.341 (4)C12—C131.523 (5)
N2—C41.347 (4)C12—H12A0.9700
N3—C51.354 (4)C12—H12B0.9700
N3—C101.458 (4)C13—H13A0.9700
N3—C131.469 (4)C13—H13B0.9700
N4—C121.459 (4)C14—C151.470 (7)
N4—C111.461 (4)C14—H14A0.9700
N4—Co1iv2.254 (2)C14—H14B0.9700
N4—H40.86 (3)C15—H15A0.9600
C1—C21.506 (4)C15—H15B0.9600
C2—C31.363 (4)C15—H15C0.9600
O1—Co1—O1i180.0F1—C6—C5119.6 (3)
O1—Co1—O3i93.07 (8)C6—C7—C8120.2 (3)
O1i—Co1—O3i86.93 (8)C6—C7—H7119.9
O1—Co1—O386.93 (8)C8—C7—H7119.9
O1i—Co1—O393.07 (8)C4—C8—C7115.5 (3)
O3i—Co1—O3180.0C4—C8—C9122.9 (3)
O1—Co1—N4ii90.34 (9)C7—C8—C9121.6 (3)
O1i—Co1—N4ii89.66 (9)O3—C9—C2126.5 (3)
O3i—Co1—N4ii92.48 (9)O3—C9—C8118.6 (3)
O3—Co1—N4ii87.52 (9)C2—C9—C8114.9 (3)
O1—Co1—N4iii89.66 (9)N3—C10—C11110.4 (3)
O1i—Co1—N4iii90.34 (9)N3—C10—H10A109.6
O3i—Co1—N4iii87.52 (9)C11—C10—H10A109.6
O3—Co1—N4iii92.48 (9)N3—C10—H10B109.6
N4ii—Co1—N4iii180.0C11—C10—H10B109.6
C1—O1—Co1134.3 (2)H10A—C10—H10B108.1
C9—O3—Co1128.22 (19)N4—C11—C10114.5 (3)
C3—N1—C4118.7 (3)N4—C11—H11A108.6
C3—N1—C14119.7 (3)C10—C11—H11A108.6
C4—N1—C14121.5 (3)N4—C11—H11B108.6
C5—N2—C4119.6 (3)C10—C11—H11B108.6
C5—N3—C10118.6 (3)H11A—C11—H11B107.6
C5—N3—C13124.6 (3)N4—C12—C13114.7 (3)
C10—N3—C13109.5 (3)N4—C12—H12A108.6
C12—N4—C11108.1 (3)C13—C12—H12A108.6
C12—N4—Co1iv118.5 (2)N4—C12—H12B108.6
C11—N4—Co1iv112.2 (2)C13—C12—H12B108.6
C12—N4—H4103 (2)H12A—C12—H12B107.6
C11—N4—H4111 (2)N3—C13—C12109.6 (3)
Co1iv—N4—H4103 (2)N3—C13—H13A109.7
O2—C1—O1123.4 (3)C12—C13—H13A109.7
O2—C1—C2117.7 (3)N3—C13—H13B109.7
O1—C1—C2118.8 (3)C12—C13—H13B109.7
C3—C2—C9118.6 (3)H13A—C13—H13B108.2
C3—C2—C1116.6 (3)C15—C14—N1112.0 (4)
C9—C2—C1124.8 (3)C15—C14—H14A109.2
N1—C3—C2126.0 (3)N1—C14—H14A109.2
N1—C3—H3117.0C15—C14—H14B109.2
C2—C3—H3117.0N1—C14—H14B109.2
N2—C4—N1116.7 (3)H14A—C14—H14B107.9
N2—C4—C8124.4 (3)C14—C15—H15A109.5
N1—C4—C8118.8 (3)C14—C15—H15B109.5
N2—C5—N3117.7 (3)H15A—C15—H15B109.5
N2—C5—C6118.0 (3)C14—C15—H15C109.5
N3—C5—C6124.2 (3)H15A—C15—H15C109.5
C7—C6—F1118.4 (3)H15B—C15—H15C109.5
C7—C6—C5121.9 (3)
O3i—Co1—O1—C1172.9 (3)N2—C5—C6—F1172.3 (3)
O3—Co1—O1—C17.1 (3)N3—C5—C6—F14.6 (5)
N4ii—Co1—O1—C180.4 (3)F1—C6—C7—C8176.4 (3)
N4iii—Co1—O1—C199.6 (3)C5—C6—C7—C81.3 (5)
O1—Co1—O3—C91.3 (2)N2—C4—C8—C75.8 (5)
O1i—Co1—O3—C9178.7 (2)N1—C4—C8—C7176.4 (3)
N4ii—Co1—O3—C989.2 (3)N2—C4—C8—C9174.8 (3)
N4iii—Co1—O3—C990.8 (3)N1—C4—C8—C92.9 (5)
Co1—O1—C1—O2172.1 (2)C6—C7—C8—C44.0 (5)
Co1—O1—C1—C29.6 (4)C6—C7—C8—C9176.6 (3)
O2—C1—C2—C35.7 (5)Co1—O3—C9—C20.8 (4)
O1—C1—C2—C3172.8 (3)Co1—O3—C9—C8177.30 (19)
O2—C1—C2—C9176.1 (3)C3—C2—C9—O3177.7 (3)
O1—C1—C2—C95.4 (5)C1—C2—C9—O30.5 (5)
C4—N1—C3—C21.6 (5)C3—C2—C9—C80.5 (4)
C14—N1—C3—C2178.0 (3)C1—C2—C9—C8178.6 (3)
C9—C2—C3—N11.7 (5)C4—C8—C9—O3175.6 (3)
C1—C2—C3—N1176.6 (3)C7—C8—C9—O35.1 (4)
C5—N2—C4—N1179.7 (3)C4—C8—C9—C22.7 (4)
C5—N2—C4—C81.8 (5)C7—C8—C9—C2176.6 (3)
C3—N1—C4—N2177.2 (3)C5—N3—C10—C11150.2 (3)
C14—N1—C4—N26.5 (5)C13—N3—C10—C1158.3 (4)
C3—N1—C4—C80.8 (5)C12—N4—C11—C1052.1 (4)
C14—N1—C4—C8175.5 (3)Co1iv—N4—C11—C10175.4 (2)
C4—N2—C5—N3179.1 (3)N3—C10—C11—N457.3 (4)
C4—N2—C5—C63.8 (5)C11—N4—C12—C1352.0 (4)
C10—N3—C5—N23.2 (5)Co1iv—N4—C12—C13179.0 (2)
C13—N3—C5—N2150.0 (3)C5—N3—C13—C12153.0 (3)
C10—N3—C5—C6179.9 (3)C10—N3—C13—C1257.6 (4)
C13—N3—C5—C633.0 (5)N4—C12—C13—N356.5 (4)
N2—C5—C6—C75.4 (5)C3—N1—C14—C1589.6 (4)
N3—C5—C6—C7177.7 (3)C4—N1—C14—C1586.7 (5)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x, y+1/2, z+1/2; (iii) x+1, y+1/2, z+1/2; (iv) x, y1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N4—H4···O2v0.86 (3)2.29 (3)3.124 (4)163 (2)
Symmetry code: (v) x+1, y1/2, z+1/2.
 

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