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In the title compound, [Co(NO3)(C10H8N2)2]I·4H2O, the CoII atom lies on a twofold rotation axis and is six-coordinate, with a distorted octa­hedral geometry. Two chelating ligands coordinate to the metal centre through the bipyridine N atoms to form five-membered rings and there is one bidentate chelating nitrate ligand. The I anion also lies on a twofold rotation axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806043169/cf2049sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806043169/cf2049Isup2.hkl
Contains datablock I

CCDC reference: 627445

Key indicators

  • Single-crystal X-ray study
  • T = 301 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.067
  • wR factor = 0.225
  • Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H1W .. H4W .. 2.09 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H4W .. H4W .. 1.18 Ang.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for O1 - N3 .. 6.28 su PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 23 N1 -CO1 -N1 -C1 133.00 0.50 2.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 29 N1 -CO1 -N1 -C5 -49.90 0.40 2.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL002_ALERT_1_A The contact author's address is missing, _publ_contact_author_address.
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2003); cell refinement: CrysAlis RED (Oxford Diffraction, 2004); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003) and ORTEP-3 (Farrugia,1997); software used to prepare material for publication: SHELXL97.

Bis(2,2'-bipyridine-κ2N,N')(nitrato-κ2O,O')cobalt(II) iodide tetrahydrate top
Crystal data top
[Co(NO3)(C10H8N2)2]I·4H2OF(000) = 1260
Mr = 632.27Dx = 1.761 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 10.953 (1) ÅCell parameters from 3337 reflections
b = 15.600 (1) Åθ = 2.4–24.3°
c = 14.422 (1) ŵ = 2.07 mm1
β = 104.564 (7)°T = 301 K
V = 2385.1 (3) Å3Prism, red
Z = 40.50 × 0.50 × 0.30 mm
Data collection top
Oxford Diffraction Xcalibur
diffractometer with Sapphire CCD detector
2414 independent reflections
Radiation source: fine-focus sealed tube1948 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.014
ω scansθmax = 26.4°, θmin = 2.3°
Absorption correction: analytical
(CrysAlis RED; Oxford Diffraction, 2004)
h = 1311
Tmin = 0.425, Tmax = 0.576k = 1919
7864 measured reflectionsl = 1518
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)] = 0.067Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.225H-atom parameters constrained
S = 1.15 w = 1/[σ2(Fo2) + (0.1268P)2 + 14.593P]
where P = (Fo2 + 2Fc2)/3
2414 reflections(Δ/σ)max < 0.001
156 parametersΔρmax = 2.62 e Å3
0 restraintsΔρmin = 2.24 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
C10.2487 (5)0.5595 (4)0.1318 (4)0.0410 (13)
H10.25770.59340.18270.049*
C20.3441 (6)0.5588 (4)0.0482 (5)0.0465 (14)
H20.41600.59210.04270.056*
C30.3312 (6)0.5080 (4)0.0271 (5)0.0479 (15)
H30.39390.50690.08420.058*
C40.2234 (6)0.4587 (4)0.0164 (4)0.0424 (13)
H40.21310.42400.06630.051*
C50.1318 (5)0.4615 (3)0.0685 (4)0.0325 (11)
C60.0142 (5)0.4126 (3)0.0897 (4)0.0327 (11)
C70.0154 (7)0.3524 (4)0.0282 (5)0.0444 (14)
H70.03980.34150.03110.053*
C80.1287 (7)0.3088 (5)0.0566 (5)0.0532 (16)
H80.15040.26800.01660.064*
C90.2087 (7)0.3264 (5)0.1442 (6)0.0553 (17)
H90.28550.29790.16400.066*
C100.1734 (6)0.3873 (4)0.2029 (5)0.0457 (14)
H100.22740.39920.26240.055*
Co10.00000.51422 (6)0.25000.0291 (3)
I10.50000.65430 (7)0.25000.0795 (4)
N10.1438 (4)0.5127 (3)0.1415 (3)0.0326 (9)
N20.0637 (4)0.4292 (3)0.1759 (3)0.0342 (10)
N30.00000.6619 (5)0.25000.080 (4)
O10.0580 (4)0.6134 (3)0.1990 (3)0.0505 (11)
O20.00000.7411 (5)0.25000.122 (5)
O30.0562 (14)0.8409 (7)0.1209 (11)0.160 (5)
O40.2447 (11)0.7623 (6)0.0950 (8)0.181 (6)
H1W0.12420.80960.11860.271*
H2W0.02120.81360.15800.271*
H4W0.24100.75940.03730.271*
H3W0.30430.73250.12310.271*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.034 (3)0.047 (3)0.040 (3)0.005 (2)0.006 (2)0.004 (2)
C20.033 (3)0.047 (3)0.054 (4)0.004 (2)0.001 (3)0.003 (3)
C30.040 (3)0.054 (4)0.041 (3)0.004 (3)0.007 (2)0.007 (3)
C40.050 (3)0.041 (3)0.033 (3)0.006 (3)0.003 (2)0.001 (2)
C50.034 (3)0.033 (3)0.031 (2)0.002 (2)0.008 (2)0.004 (2)
C60.036 (3)0.037 (3)0.027 (2)0.000 (2)0.011 (2)0.004 (2)
C70.052 (4)0.047 (3)0.037 (3)0.004 (3)0.016 (3)0.006 (2)
C80.056 (4)0.052 (4)0.060 (4)0.005 (3)0.030 (3)0.012 (3)
C90.047 (4)0.058 (4)0.066 (5)0.014 (3)0.023 (3)0.001 (3)
C100.038 (3)0.056 (4)0.043 (3)0.012 (3)0.010 (2)0.005 (3)
Co10.0272 (5)0.0365 (6)0.0230 (5)0.0000.0051 (4)0.000
I10.0646 (6)0.1193 (8)0.0608 (6)0.0000.0273 (4)0.000
N10.031 (2)0.037 (2)0.030 (2)0.0000 (18)0.0067 (17)0.0004 (17)
N20.035 (2)0.040 (2)0.030 (2)0.0017 (18)0.0123 (18)0.0022 (18)
N30.068 (7)0.045 (5)0.095 (9)0.0000.040 (6)0.000
O10.050 (3)0.047 (3)0.048 (2)0.009 (2)0.000 (2)0.0148 (19)
O20.100 (7)0.029 (4)0.194 (12)0.0000.044 (8)0.000
O30.163 (12)0.160 (11)0.138 (11)0.018 (7)0.002 (9)0.021 (7)
O40.202 (11)0.091 (6)0.175 (10)0.047 (7)0.092 (9)0.043 (6)
Geometric parameters (Å, º) top
C1—N11.339 (7)C9—H90.930
C1—C21.383 (8)C10—N21.337 (7)
C1—H10.930C10—H100.930
C2—C31.379 (10)Co1—O11.891 (4)
C2—H20.930Co1—O1i1.891 (4)
C3—C41.385 (9)Co1—N11.920 (4)
C3—H30.930Co1—N1i1.920 (4)
C4—C51.375 (8)Co1—N2i1.939 (5)
C4—H40.930Co1—N21.939 (5)
C5—N11.354 (7)Co1—N32.304 (9)
C5—C61.462 (7)N3—O21.235 (11)
C6—N21.345 (7)N3—O11.323 (7)
C6—C71.385 (8)N3—O1i1.323 (7)
C7—C81.383 (10)O3—H1W0.8983
C7—H70.930O3—H2W0.8484
C8—C91.372 (11)O4—H4W0.8248
C8—H80.930O4—H3W0.8214
C9—C101.392 (10)
N1—C1—C2121.8 (6)O1—Co1—N1i92.30 (19)
N1—C1—H1119.1O1i—Co1—N1i88.89 (19)
C2—C1—H1119.1N1—Co1—N1i178.5 (3)
C3—C2—C1119.1 (6)O1—Co1—N2i167.6 (2)
C3—C2—H2120.4O1i—Co1—N2i98.2 (2)
C1—C2—H2120.4N1—Co1—N2i96.05 (19)
C2—C3—C4119.0 (5)N1i—Co1—N2i82.95 (19)
C2—C3—H3120.5O1—Co1—N298.2 (2)
C4—C3—H3120.5O1i—Co1—N2167.6 (2)
C5—C4—C3119.5 (6)N1—Co1—N282.95 (19)
C5—C4—H4120.2N1i—Co1—N296.05 (19)
C3—C4—H4120.2N2i—Co1—N293.7 (3)
N1—C5—C4121.3 (5)O1—Co1—N335.06 (16)
N1—C5—C6113.4 (4)O1i—Co1—N335.06 (16)
C4—C5—C6125.2 (5)N1—Co1—N390.73 (13)
N2—C6—C7121.8 (5)N1i—Co1—N390.73 (13)
N2—C6—C5114.4 (5)N2i—Co1—N3133.13 (13)
C7—C6—C5123.8 (5)N2—Co1—N3133.13 (13)
C8—C7—C6118.7 (6)C1—N1—C5119.3 (5)
C8—C7—H7120.6C1—N1—Co1125.8 (4)
C6—C7—H7120.6C5—N1—Co1114.9 (3)
C9—C8—C7119.5 (6)C10—N2—C6119.3 (5)
C9—C8—H8120.3C10—N2—Co1126.5 (4)
C7—C8—H8120.3C6—N2—Co1114.2 (4)
C8—C9—C10119.1 (6)O2—N3—O1124.8 (4)
C8—C9—H9120.5O2—N3—O1i124.8 (4)
C10—C9—H9120.5O1—N3—O1i110.3 (7)
N2—C10—C9121.6 (6)O2—N3—Co1180.000 (1)
N2—C10—H10119.2O1—N3—Co155.2 (4)
C9—C10—H10119.2O1i—N3—Co155.2 (4)
O1—Co1—O1i70.1 (3)N3—O1—Co189.8 (4)
O1—Co1—N188.89 (18)H1W—O3—H2W105.0
O1i—Co1—N192.30 (19)H4W—O4—H3W107.3
N1—C1—C2—C30.4 (10)C7—C6—N2—C100.7 (8)
C1—C2—C3—C40.5 (9)C5—C6—N2—C10179.3 (5)
C2—C3—C4—C50.2 (9)C7—C6—N2—Co1178.8 (4)
C3—C4—C5—N11.1 (9)C5—C6—N2—Co10.2 (6)
C3—C4—C5—C6179.6 (5)O1—Co1—N2—C1094.6 (5)
N1—C5—C6—N22.6 (6)O1i—Co1—N2—C10114.3 (9)
C4—C5—C6—N2176.8 (5)N1—Co1—N2—C10177.6 (5)
N1—C5—C6—C7176.0 (5)N1i—Co1—N2—C101.3 (5)
C4—C5—C6—C74.6 (9)N2i—Co1—N2—C1082.0 (5)
N2—C6—C7—C80.4 (9)N3—Co1—N2—C1098.0 (5)
C5—C6—C7—C8178.8 (6)O1—Co1—N2—C686.0 (4)
C6—C7—C8—C90.3 (11)O1i—Co1—N2—C666.3 (10)
C7—C8—C9—C100.5 (11)N1—Co1—N2—C61.9 (4)
C8—C9—C10—N20.2 (11)N1i—Co1—N2—C6179.2 (4)
C2—C1—N1—C51.7 (8)N2i—Co1—N2—C697.5 (4)
C2—C1—N1—Co1175.3 (5)N3—Co1—N2—C682.5 (4)
C4—C5—N1—C12.0 (8)O1i—Co1—N3—O1180.0
C6—C5—N1—C1178.6 (5)N1—Co1—N3—O187.0 (3)
C4—C5—N1—Co1175.3 (4)N1i—Co1—N3—O193.0 (3)
C6—C5—N1—Co14.1 (6)N2i—Co1—N3—O1174.0 (3)
O1—Co1—N1—C182.0 (5)N2—Co1—N3—O16.0 (3)
O1i—Co1—N1—C112.0 (5)O1—Co1—N3—O1i180.0
N1i—Co1—N1—C1133.0 (5)N1—Co1—N3—O1i93.0 (3)
N2i—Co1—N1—C186.5 (5)N1i—Co1—N3—O1i87.0 (3)
N2—Co1—N1—C1179.6 (5)N2i—Co1—N3—O1i6.0 (3)
N3—Co1—N1—C147.0 (5)N2—Co1—N3—O1i174.0 (3)
O1—Co1—N1—C595.1 (4)O2—N3—O1—Co1180.0
O1i—Co1—N1—C5165.1 (4)O1i—N3—O1—Co10.0
N1i—Co1—N1—C549.9 (4)O1i—Co1—O1—N30.0
N2i—Co1—N1—C596.4 (4)N1—Co1—O1—N392.9 (2)
N2—Co1—N1—C53.3 (4)N1i—Co1—O1—N388.0 (2)
N3—Co1—N1—C5130.1 (3)N2i—Co1—O1—N320.8 (10)
C9—C10—N2—C60.5 (9)N2—Co1—O1—N3175.6 (2)
C9—C10—N2—Co1179.0 (5)
Symmetry code: (i) x, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H1W···O40.901.622.51 (2)169
O3—H2W···O20.851.802.617 (16)161
O4—H4W···O4ii0.821.982.80 (3)170
O4—H3W···I10.822.733.537 (9)168
Symmetry code: (ii) x+1/2, y+3/2, z.
 

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