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In the title compound, [Co(C17H19FN3O3)2(H2O)2]·8H2O, the CoII atom (site symmetry \overline{1}) exhibits a distorted octa­hedral geometry that is defined by two bidentate O,O-bonded 1-ethyl-6-fluoro-7-(4-methyl­piperazin-4-yl)-4-oxo-1,4-dihydro­quinoline-3-carboxyl­ate (pef) monoanions and two water mol­ecules. A network of O—H...O and O—H...N hydrogen bonds help to establish the crystal packing.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807030681/hb2455sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807030681/hb2455Isup2.hkl
Contains datablock I

CCDC reference: 654833

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.034
  • wR factor = 0.103
  • Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 500 Ang. PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 500 Deg. PLAT245_ALERT_2_C U(iso) H4W1 Smaller than U(eq) O4W by ... 0.01 AngSq PLAT245_ALERT_2_C U(iso) H4W2 Smaller than U(eq) O4W by ... 0.01 AngSq PLAT417_ALERT_2_C Short Inter D-H..H-D H4W1 .. H1W1 .. 2.13 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 10 PLAT735_ALERT_1_C D-H Calc 0.840(19), Rep 0.840(9) ...... 2.11 su-Ra O2W -H6# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(2), Rep 0.840(9) ...... 2.22 su-Ra O2W -H7# 1.555 1.555
Alert level G PLAT794_ALERT_5_G Check Predicted Bond Valency for Co1 (9) 1.60 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 15
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 1 ALERT type 5 Informative message, check

Comment top

Pefloxacin (Hpef, 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid) is member of a class of quinolones used to treat infections (Mizuki et al., 1996). The silver(I) derivative of pefloxacin have been reported (Baenziger et al., 1986). The title cobalt(II) derivative, (I), is reported here.

The CoII atom (site symmetry 1) in (I) exhibits a distorted octahedral geometry, defined by six oxygen atoms from two pefloxacin ligands and two water (Table 1, Fig. 1). The component species in (I) are linked by the O—H···O and O—H···N hydrogen bonds involving all the potential donors, generating a three-dimensional supramolecular network.

Related literature top

For a silver complex of the same ligand, see: Baenziger et al. (1986). For background on the medicial uses of the free ligand, see Mizuki et al. (1996).

Experimental top

A mixture of Co(CH3COO)2·4H2O (0.062 g, 0.25 mmol), Hpef (0.17 g, 0.5 mmol) and water (12 ml) was stirred for 30 min in air. The mixture was then transferred to a 23 ml Teflon-lined hydrothermal bomb. The bomb was heated to 433 K for 72 h under autogenous pressure. Pink blocks of (I) suitable for X-ray analysis were obtained from the reaction mixture upon cooling.

Refinement top

The carbon-bound H atoms were positioned geometrically (C—H = 0.93–0.97 Å) and refined as riding with Uiso(H) = 1.2Ueq(C). The H atoms on the water molecules were located in a difference map and refined with a distance restraint of 0.85 (1) Å and the constraint Uiso(H) = 1.5Ueq(O).

Structure description top

Pefloxacin (Hpef, 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid) is member of a class of quinolones used to treat infections (Mizuki et al., 1996). The silver(I) derivative of pefloxacin have been reported (Baenziger et al., 1986). The title cobalt(II) derivative, (I), is reported here.

The CoII atom (site symmetry 1) in (I) exhibits a distorted octahedral geometry, defined by six oxygen atoms from two pefloxacin ligands and two water (Table 1, Fig. 1). The component species in (I) are linked by the O—H···O and O—H···N hydrogen bonds involving all the potential donors, generating a three-dimensional supramolecular network.

For a silver complex of the same ligand, see: Baenziger et al. (1986). For background on the medicial uses of the free ligand, see Mizuki et al. (1996).

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.

Figures top
[Figure 1] Fig. 1. The molecular structure of (I), showing 50% displacement ellipsoids (arbitrary spheres for the H atoms). Symmetry code: (i) 1 - x, 1 - y, -z.
Diaquabis[1-ethyl-6-fluoro-7-(4-methylpiperazin-4-yl)-4-oxo-1,4- dihydroquinoline-3-carboxylato]cobalt(II) octahydrate top
Crystal data top
[Co(C17H19FN3O3)2(H2O)2]·8H2OZ = 1
Mr = 903.79F(000) = 477
Triclinic, P1Dx = 1.403 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71069 Å
a = 8.889 (5) ÅCell parameters from 2882 reflections
b = 10.231 (5) Åθ = 1.7–25.0°
c = 12.911 (5) ŵ = 0.48 mm1
α = 73.287 (5)°T = 295 K
β = 72.040 (5)°Block, pink
γ = 85.603 (5)°0.34 × 0.26 × 0.17 mm
V = 1069.7 (9) Å3
Data collection top
Bruker SMART CCD
diffractometer
3756 independent reflections
Radiation source: fine-focus sealed tube3380 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.015
ω scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 610
Tmin = 0.853, Tmax = 0.922k = 1211
5428 measured reflectionsl = 1515
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)] = 0.034Hydrogen site location: difmap and geom
wR(F2) = 0.103H atoms treated by a mixture of independent and constrained refinement
S = 1.10 w = 1/[σ2(Fo2) + (0.055P)2 + 0.3439P]
where P = (Fo2 + 2Fc2)/3
3756 reflections(Δ/σ)max < 0.001
300 parametersΔρmax = 0.48 e Å3
15 restraintsΔρmin = 0.37 e Å3
Crystal data top
[Co(C17H19FN3O3)2(H2O)2]·8H2Oγ = 85.603 (5)°
Mr = 903.79V = 1069.7 (9) Å3
Triclinic, P1Z = 1
a = 8.889 (5) ÅMo Kα radiation
b = 10.231 (5) ŵ = 0.48 mm1
c = 12.911 (5) ÅT = 295 K
α = 73.287 (5)°0.34 × 0.26 × 0.17 mm
β = 72.040 (5)°
Data collection top
Bruker SMART CCD
diffractometer
3756 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
3380 reflections with I > 2σ(I)
Tmin = 0.853, Tmax = 0.922Rint = 0.015
5428 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03415 restraints
wR(F2) = 0.103H atoms treated by a mixture of independent and constrained refinement
S = 1.10Δρmax = 0.48 e Å3
3756 reflectionsΔρmin = 0.37 e Å3
300 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.50000.50000.00000.02908 (14)
C10.5131 (2)0.2447 (2)0.19334 (17)0.0301 (4)
C20.4572 (2)0.3295 (2)0.27595 (16)0.0283 (4)
C30.4449 (2)0.2636 (2)0.38738 (17)0.0307 (4)
H30.47740.17330.40360.037*
C40.3317 (2)0.45088 (19)0.45597 (16)0.0273 (4)
C50.2592 (2)0.5077 (2)0.54588 (16)0.0296 (4)
H50.25240.45710.61970.036*
C60.1977 (2)0.6377 (2)0.52631 (16)0.0296 (4)
C70.2172 (3)0.7112 (2)0.41160 (18)0.0347 (5)
C80.2845 (2)0.6589 (2)0.32356 (17)0.0328 (4)
H80.29200.71080.25000.039*
C90.3434 (2)0.52531 (19)0.34378 (16)0.0273 (4)
C100.4125 (2)0.4693 (2)0.24821 (16)0.0274 (4)
C110.3830 (3)0.2310 (2)0.58984 (17)0.0361 (5)
H11A0.40120.28740.63380.043*
H11B0.46630.16400.58430.043*
C120.2252 (4)0.1581 (3)0.6505 (2)0.0605 (7)
H12A0.14270.22410.65850.091*
H12B0.22580.10220.72420.091*
H12C0.20690.10180.60750.091*
C130.1324 (2)0.6346 (2)0.72586 (17)0.0333 (4)
H13A0.23940.60450.72290.040*
H13B0.06270.55520.75950.040*
C140.0828 (3)0.7342 (2)0.79736 (18)0.0399 (5)
H14A0.09000.69060.87300.048*
H14B0.15400.81270.76420.048*
C150.0391 (3)0.7464 (2)0.61697 (19)0.0386 (5)
H15A0.10960.66750.64880.046*
H15B0.04550.79140.54130.046*
C160.0896 (3)0.8433 (2)0.68983 (19)0.0393 (5)
H16A0.02230.92420.65560.047*
H16B0.19750.87130.69370.047*
C170.1262 (4)0.8792 (3)0.8708 (2)0.0576 (7)
H17A0.06050.95950.83280.086*
H17B0.11370.83980.94460.086*
H17C0.23480.90330.87820.086*
F10.16971 (19)0.84283 (13)0.38897 (11)0.0547 (4)
N10.3904 (2)0.31782 (16)0.47450 (13)0.0301 (4)
N20.12440 (19)0.70204 (17)0.61093 (14)0.0304 (4)
N30.0797 (2)0.77955 (18)0.80430 (15)0.0380 (4)
O10.53493 (18)0.30345 (14)0.08824 (12)0.0374 (3)
O20.5324 (2)0.12126 (15)0.23227 (13)0.0464 (4)
O30.42376 (18)0.54564 (14)0.14985 (11)0.0358 (3)
O1W0.6676 (2)0.14217 (17)0.94617 (14)0.0480 (4)
O2W0.7499 (2)0.66234 (18)0.16054 (15)0.0491 (4)
O3W0.5779 (2)0.90613 (18)0.13899 (16)0.0523 (4)
O4W0.9208 (2)0.3290 (2)0.9021 (2)0.0768 (7)
O5W0.74297 (18)0.55369 (16)0.02246 (13)0.0414 (4)
H4W10.867 (2)0.263 (2)0.904 (2)0.062*
H3W10.493 (2)0.889 (3)0.128 (2)0.062*
H3W20.561 (3)0.969 (2)0.172 (2)0.062*
H1W10.628 (3)0.1962 (19)0.9860 (18)0.062*
H1W20.680 (3)0.0644 (14)0.9890 (18)0.062*
H2W10.708 (3)0.7396 (15)0.151 (2)0.062*
H2W20.752 (3)0.627 (2)0.1088 (18)0.062*
H5W10.781 (3)0.6243 (15)0.0782 (16)0.062*
H5W20.792 (3)0.4842 (15)0.041 (2)0.062*
H4W21.0178 (12)0.314 (2)0.884 (2)0.062*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0346 (2)0.0295 (2)0.0213 (2)0.00173 (15)0.00322 (15)0.01031 (15)
C10.0304 (10)0.0307 (11)0.0299 (11)0.0019 (8)0.0058 (8)0.0135 (9)
C20.0277 (10)0.0298 (10)0.0279 (10)0.0008 (8)0.0054 (8)0.0119 (8)
C30.0336 (11)0.0263 (10)0.0323 (11)0.0036 (8)0.0083 (9)0.0110 (8)
C40.0281 (10)0.0274 (10)0.0265 (10)0.0013 (8)0.0063 (8)0.0093 (8)
C50.0332 (11)0.0311 (10)0.0228 (9)0.0004 (8)0.0051 (8)0.0083 (8)
C60.0300 (10)0.0328 (10)0.0257 (10)0.0007 (8)0.0041 (8)0.0119 (8)
C70.0434 (12)0.0265 (10)0.0310 (11)0.0065 (9)0.0073 (9)0.0091 (8)
C80.0412 (12)0.0307 (11)0.0226 (10)0.0004 (9)0.0057 (8)0.0058 (8)
C90.0291 (10)0.0272 (10)0.0245 (10)0.0018 (8)0.0039 (8)0.0093 (8)
C100.0263 (10)0.0306 (10)0.0248 (10)0.0028 (8)0.0044 (8)0.0095 (8)
C110.0495 (13)0.0325 (11)0.0284 (11)0.0055 (9)0.0165 (9)0.0078 (9)
C120.0781 (19)0.0554 (16)0.0415 (14)0.0244 (14)0.0235 (14)0.0088 (12)
C130.0349 (11)0.0365 (11)0.0264 (10)0.0047 (9)0.0061 (8)0.0103 (8)
C140.0455 (13)0.0460 (13)0.0294 (11)0.0001 (10)0.0080 (10)0.0158 (10)
C150.0357 (11)0.0454 (13)0.0379 (12)0.0105 (10)0.0116 (9)0.0185 (10)
C160.0369 (12)0.0361 (12)0.0402 (12)0.0077 (9)0.0033 (9)0.0139 (10)
C170.0745 (18)0.0459 (14)0.0454 (14)0.0048 (13)0.0045 (13)0.0272 (12)
F10.0874 (11)0.0312 (7)0.0354 (7)0.0207 (7)0.0088 (7)0.0094 (6)
N10.0369 (9)0.0278 (8)0.0248 (8)0.0038 (7)0.0082 (7)0.0082 (7)
N20.0307 (9)0.0346 (9)0.0254 (8)0.0057 (7)0.0046 (7)0.0129 (7)
N30.0420 (10)0.0338 (9)0.0326 (9)0.0018 (8)0.0026 (8)0.0157 (8)
O10.0512 (9)0.0331 (8)0.0268 (8)0.0062 (7)0.0065 (6)0.0137 (6)
O20.0740 (11)0.0291 (8)0.0368 (8)0.0121 (7)0.0158 (8)0.0143 (7)
O30.0518 (9)0.0302 (7)0.0214 (7)0.0047 (6)0.0051 (6)0.0086 (6)
O1W0.0664 (11)0.0362 (9)0.0383 (9)0.0063 (8)0.0065 (8)0.0170 (7)
O2W0.0560 (11)0.0459 (10)0.0481 (10)0.0083 (8)0.0200 (8)0.0141 (8)
O3W0.0652 (12)0.0428 (10)0.0590 (11)0.0121 (8)0.0257 (9)0.0248 (8)
O4W0.0406 (10)0.0666 (14)0.1171 (19)0.0018 (9)0.0131 (12)0.0269 (13)
O5W0.0394 (9)0.0383 (8)0.0421 (9)0.0033 (7)0.0068 (7)0.0096 (7)
Geometric parameters (Å, º) top
Co1—O3i2.0206 (15)C12—H12B0.9600
Co1—O32.0206 (15)C12—H12C0.9600
Co1—O12.0598 (16)C13—N21.467 (3)
Co1—O1i2.0598 (16)C13—C141.519 (3)
Co1—O5W2.180 (2)C13—H13A0.9700
Co1—O5Wi2.180 (2)C13—H13B0.9700
C1—O21.237 (3)C14—N31.467 (3)
C1—O11.275 (2)C14—H14A0.9700
C1—C21.509 (3)C14—H14B0.9700
C2—C31.376 (3)C15—N21.475 (3)
C2—C101.428 (3)C15—C161.509 (3)
C3—N11.338 (3)C15—H15A0.9700
C3—H30.9300C15—H15B0.9700
C4—N11.401 (3)C16—N31.461 (3)
C4—C51.403 (3)C16—H16A0.9700
C4—C91.405 (3)C16—H16B0.9700
C5—C61.383 (3)C17—N31.472 (3)
C5—H50.9300C17—H17A0.9600
C6—N21.400 (2)C17—H17B0.9600
C6—C71.418 (3)C17—H17C0.9600
C7—C81.348 (3)O1W—H1W10.846 (10)
C7—F11.356 (2)O1W—H1W20.849 (10)
C8—C91.407 (3)O2W—H2W10.840 (19)
C8—H80.9300O2W—H2W20.84 (2)
C9—C101.454 (3)O3W—H3W10.848 (10)
C10—O31.263 (2)O3W—H3W20.851 (10)
C11—N11.483 (3)O4W—H4W10.844 (10)
C11—C121.511 (3)O4W—H4W20.835 (10)
C11—H11A0.9700O5W—H5W10.862 (10)
C11—H11B0.9700O5W—H5W20.856 (10)
C12—H12A0.9600
O3i—Co1—O3180.0H12A—C12—H12B109.5
O3i—Co1—O192.09 (6)C11—C12—H12C109.5
O3—Co1—O187.91 (6)H12A—C12—H12C109.5
O3i—Co1—O1i87.91 (6)H12B—C12—H12C109.5
O3—Co1—O1i92.09 (6)N2—C13—C14109.25 (17)
O1—Co1—O1i180.0N2—C13—H13A109.8
O3i—Co1—O5W88.65 (6)C14—C13—H13A109.8
O3—Co1—O5W91.35 (6)N2—C13—H13B109.8
O1—Co1—O5W90.07 (6)C14—C13—H13B109.8
O1i—Co1—O5W89.93 (6)H13A—C13—H13B108.3
O3i—Co1—O5Wi91.35 (6)N3—C14—C13110.74 (17)
O3—Co1—O5Wi88.65 (6)N3—C14—H14A109.5
O1—Co1—O5Wi89.93 (6)C13—C14—H14A109.5
O1i—Co1—O5Wi90.07 (6)N3—C14—H14B109.5
O5W—Co1—O5Wi180.0C13—C14—H14B109.5
O2—C1—O1123.93 (18)H14A—C14—H14B108.1
O2—C1—C2117.69 (18)N2—C15—C16110.02 (18)
O1—C1—C2118.37 (17)N2—C15—H15A109.7
C3—C2—C10118.28 (17)C16—C15—H15A109.7
C3—C2—C1116.25 (17)N2—C15—H15B109.7
C10—C2—C1125.44 (17)C16—C15—H15B109.7
N1—C3—C2125.78 (18)H15A—C15—H15B108.2
N1—C3—H3117.1N3—C16—C15111.24 (18)
C2—C3—H3117.1N3—C16—H16A109.4
N1—C4—C5121.73 (17)C15—C16—H16A109.4
N1—C4—C9117.70 (17)N3—C16—H16B109.4
C5—C4—C9120.55 (18)C15—C16—H16B109.4
C6—C5—C4120.95 (18)H16A—C16—H16B108.0
C6—C5—H5119.5N3—C17—H17A109.5
C4—C5—H5119.5N3—C17—H17B109.5
C5—C6—N2124.57 (18)H17A—C17—H17B109.5
C5—C6—C7116.71 (17)N3—C17—H17C109.5
N2—C6—C7118.67 (18)H17A—C17—H17C109.5
C8—C7—F1118.16 (18)H17B—C17—H17C109.5
C8—C7—C6123.67 (18)C3—N1—C4119.52 (16)
F1—C7—C6118.13 (17)C3—N1—C11118.58 (16)
C7—C8—C9119.53 (18)C4—N1—C11121.75 (16)
C7—C8—H8120.2C6—N2—C13117.51 (16)
C9—C8—H8120.2C6—N2—C15115.44 (16)
C4—C9—C8118.51 (17)C13—N2—C15109.06 (16)
C4—C9—C10122.62 (17)C16—N3—C14109.00 (16)
C8—C9—C10118.87 (17)C16—N3—C17109.03 (18)
O3—C10—C2126.05 (18)C14—N3—C17110.79 (19)
O3—C10—C9118.16 (18)C1—O1—Co1132.96 (12)
C2—C10—C9115.76 (17)C10—O3—Co1129.04 (13)
N1—C11—C12112.06 (18)H1W1—O1W—H1W2109.4 (15)
N1—C11—H11A109.2H2W1—O2W—H2W2112.1 (16)
C12—C11—H11A109.2H3W1—O3W—H3W2109.2 (15)
N1—C11—H11B109.2H4W1—O4W—H4W2112.0 (16)
C12—C11—H11B109.2Co1—O5W—H5W1114.6 (19)
H11A—C11—H11B107.9Co1—O5W—H5W2100.6 (18)
C11—C12—H12A109.5H5W1—O5W—H5W2107.0 (15)
C11—C12—H12B109.5
O2—C1—C2—C35.2 (3)C2—C3—N1—C43.5 (3)
O1—C1—C2—C3176.05 (18)C2—C3—N1—C11179.04 (19)
O2—C1—C2—C10172.9 (2)C5—C4—N1—C3173.72 (18)
O1—C1—C2—C105.9 (3)C9—C4—N1—C34.4 (3)
C10—C2—C3—N11.8 (3)C5—C4—N1—C111.7 (3)
C1—C2—C3—N1176.44 (18)C9—C4—N1—C11179.82 (17)
N1—C4—C5—C6178.05 (18)C12—C11—N1—C391.1 (2)
C9—C4—C5—C60.1 (3)C12—C11—N1—C484.3 (2)
C4—C5—C6—N2179.66 (18)C5—C6—N2—C138.6 (3)
C4—C5—C6—C72.3 (3)C7—C6—N2—C13168.65 (18)
C5—C6—C7—C83.2 (3)C5—C6—N2—C15122.3 (2)
N2—C6—C7—C8179.29 (19)C7—C6—N2—C1560.4 (2)
C5—C6—C7—F1174.77 (18)C14—C13—N2—C6166.40 (17)
N2—C6—C7—F12.7 (3)C14—C13—N2—C1559.8 (2)
F1—C7—C8—C9176.32 (19)C16—C15—N2—C6165.98 (18)
C6—C7—C8—C91.7 (3)C16—C15—N2—C1359.2 (2)
N1—C4—C9—C8179.74 (17)C15—C16—N3—C1457.5 (2)
C5—C4—C9—C81.6 (3)C15—C16—N3—C17178.60 (19)
N1—C4—C9—C100.4 (3)C13—C14—N3—C1658.4 (2)
C5—C4—C9—C10177.81 (17)C13—C14—N3—C17178.33 (19)
C7—C8—C9—C40.8 (3)O2—C1—O1—Co1175.48 (15)
C7—C8—C9—C10178.62 (19)C2—C1—O1—Co13.2 (3)
C3—C2—C10—O3176.41 (18)O3i—Co1—O1—C1179.59 (18)
C1—C2—C10—O35.5 (3)O3—Co1—O1—C10.41 (18)
C3—C2—C10—C95.5 (3)O5W—Co1—O1—C191.75 (19)
C1—C2—C10—C9172.50 (17)O5Wi—Co1—O1—C188.25 (19)
C4—C9—C10—O3177.22 (18)C2—C10—O3—Co12.1 (3)
C8—C9—C10—O33.4 (3)C9—C10—O3—Co1175.93 (13)
C4—C9—C10—C24.6 (3)O1—Co1—O3—C100.37 (17)
C8—C9—C10—C2174.79 (18)O1i—Co1—O3—C10179.63 (17)
N2—C13—C14—N360.3 (2)O5W—Co1—O3—C1089.65 (17)
N2—C15—C16—N358.6 (2)O5Wi—Co1—O3—C1090.35 (17)
Symmetry code: (i) x+1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4W—H4W1···O1W0.84 (1)2.08 (1)2.879 (3)157 (2)
O3W—H3W1···O1Wii0.85 (1)2.04 (1)2.859 (3)164 (3)
O3W—H3W2···O2iii0.85 (1)1.90 (1)2.747 (2)174 (3)
O1W—H1W1···O1iv0.85 (1)1.91 (1)2.754 (2)175 (2)
O1W—H1W2···O3Wv0.85 (1)2.13 (2)2.877 (3)147 (2)
O2W—H2W1···O3W0.84 (1)1.98 (1)2.813 (3)171 (3)
O2W—H2W2···O5W0.84 (1)2.07 (1)2.904 (3)175 (2)
O5W—H5W1···N3vi0.86 (1)2.03 (1)2.870 (3)165 (3)
O5W—H5W2···O4Wvii0.86 (1)2.06 (1)2.918 (3)175 (2)
O4W—H4W2···O2Wviii0.84 (1)1.98 (1)2.787 (3)162 (2)
Symmetry codes: (ii) x+1, y+1, z+1; (iii) x, y+1, z; (iv) x, y, z+1; (v) x, y1, z+1; (vi) x+1, y, z1; (vii) x, y, z1; (viii) x+2, y+1, z+1.

Experimental details

Crystal data
Chemical formula[Co(C17H19FN3O3)2(H2O)2]·8H2O
Mr903.79
Crystal system, space groupTriclinic, P1
Temperature (K)295
a, b, c (Å)8.889 (5), 10.231 (5), 12.911 (5)
α, β, γ (°)73.287 (5), 72.040 (5), 85.603 (5)
V3)1069.7 (9)
Z1
Radiation typeMo Kα
µ (mm1)0.48
Crystal size (mm)0.34 × 0.26 × 0.17
Data collection
DiffractometerBruker SMART CCD
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.853, 0.922
No. of measured, independent and
observed [I > 2σ(I)] reflections
5428, 3756, 3380
Rint0.015
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.034, 0.103, 1.10
No. of reflections3756
No. of parameters300
No. of restraints15
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.48, 0.37

Computer programs: SMART (Bruker, 1998), SAINT (Bruker, 1998), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 1998), SHELXTL.

Selected bond lengths (Å) top
Co1—O32.0206 (15)Co1—O5W2.180 (2)
Co1—O12.0598 (16)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4W—H4W1···O1W0.844 (10)2.083 (12)2.879 (3)157 (2)
O3W—H3W1···O1Wi0.848 (10)2.035 (12)2.859 (3)164 (3)
O3W—H3W2···O2ii0.851 (10)1.899 (10)2.747 (2)174 (3)
O1W—H1W1···O1iii0.846 (10)1.911 (11)2.754 (2)175 (2)
O1W—H1W2···O3Wiv0.849 (10)2.129 (18)2.877 (3)147 (2)
O2W—H2W1···O3W0.840 (9)1.979 (11)2.813 (3)171 (3)
O2W—H2W2···O5W0.840 (9)2.066 (11)2.904 (3)175 (2)
O5W—H5W1···N3v0.862 (10)2.029 (12)2.870 (3)165 (3)
O5W—H5W2···O4Wvi0.856 (10)2.064 (11)2.918 (3)175 (2)
O4W—H4W2···O2Wvii0.835 (10)1.980 (11)2.787 (3)162 (2)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x, y+1, z; (iii) x, y, z+1; (iv) x, y1, z+1; (v) x+1, y, z1; (vi) x, y, z1; (vii) x+2, y+1, z+1.
 

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