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The coordination environment of copper(II) in the title compound, [Cu(C6H4NO3)(NO3)(C12H8N2)], is square pyramidal; the basal plane comprises the two N atoms of 1,10-phenanthroline and the two O atoms of picolinate N-oxide, with the apical position occupied by a nitrate O atom.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805002515/ng6094sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805002515/ng6094Isup2.hkl
Contains datablock I

CCDC reference: 269825

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.034
  • wR factor = 0.079
  • Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.58 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N4 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.53 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 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 3 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID-AUTO (Rigaku, 2001); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1994); software used to prepare material for publication: SHELXTL (Siemens, 1995).

(Nitrato-κO)(1,10-phenanthroline-κ2N,N')(picolinato N-oxide- κ2O,O')copper(II) top
Crystal data top
[Cu(C6H4NO3)(NO3)(C12H8N2)]F(000) = 900
Mr = 443.86Dx = 1.797 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 9.2861 (11) ÅCell parameters from 6799 reflections
b = 9.5829 (12) Åθ = 3.1–27.4°
c = 18.438 (3) ŵ = 1.38 mm1
β = 90.750 (4)°T = 298 K
V = 1640.7 (4) Å3Block, blue
Z = 40.38 × 0.24 × 0.16 mm
Data collection top
Rigaku R-AXIS RAPID IP
diffractometer
3713 independent reflections
Radiation source: rotating anode2699 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.033
oscillation scansθmax = 27.4°, θmin = 3.1°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1112
Tmin = 0.678, Tmax = 0.802k = 1212
6799 measured reflectionsl = 2323
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: inferred from neighbouring sites
wR(F2) = 0.079H-atom parameters constrained
S = 0.91 w = 1/[σ2(Fo2) + (0.0434P)2]
where P = (Fo2 + 2Fc2)/3
3713 reflections(Δ/σ)max = 0.001
262 parametersΔρmax = 0.39 e Å3
0 restraintsΔρmin = 0.47 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.66658 (3)0.59025 (3)0.453019 (14)0.02234 (9)
N10.8553 (2)0.3662 (2)0.41059 (10)0.0238 (4)
N20.50419 (19)0.7284 (2)0.45946 (10)0.0230 (4)
N30.66362 (19)0.60701 (19)0.56160 (10)0.0222 (4)
N40.9079 (2)0.7727 (2)0.38519 (11)0.0288 (5)
O10.79083 (18)0.43446 (17)0.46404 (8)0.0300 (4)
O20.63850 (17)0.56135 (17)0.35177 (8)0.0276 (4)
O30.7050 (2)0.4924 (2)0.24319 (9)0.0485 (6)
O40.81773 (17)0.77543 (17)0.43708 (9)0.0298 (4)
O50.9285 (3)0.8807 (2)0.35122 (14)0.0711 (8)
O60.9709 (2)0.66392 (19)0.36937 (10)0.0388 (5)
C10.7146 (3)0.4877 (3)0.30903 (13)0.0267 (5)
C20.8245 (2)0.3827 (2)0.33891 (12)0.0232 (5)
C30.8962 (3)0.2983 (2)0.28963 (13)0.0264 (5)
H3A0.87710.30870.24030.032*
C40.9949 (3)0.1998 (3)0.31236 (13)0.0305 (6)
H4A1.04060.14240.27910.037*
C51.0241 (3)0.1882 (3)0.38572 (14)0.0329 (6)
H5A1.09090.12290.40230.039*
C60.9555 (3)0.2724 (3)0.43404 (13)0.0292 (6)
H6A0.97750.26550.48330.035*
C70.4230 (3)0.7838 (3)0.40753 (13)0.0267 (5)
H7A0.43590.75410.36010.032*
C80.3186 (3)0.8854 (2)0.42103 (13)0.0286 (6)
H8A0.26300.92170.38320.034*
C90.2990 (3)0.9309 (2)0.49068 (13)0.0271 (5)
H9A0.23010.99860.50030.032*
C100.3836 (2)0.8749 (2)0.54779 (12)0.0240 (5)
C110.3709 (2)0.9136 (3)0.62238 (12)0.0262 (5)
H11A0.30420.98120.63540.031*
C120.4545 (2)0.8531 (2)0.67456 (12)0.0249 (5)
H12A0.44530.88140.72250.030*
C130.5565 (2)0.7466 (2)0.65719 (12)0.0243 (5)
C140.6439 (2)0.6758 (2)0.70823 (13)0.0265 (5)
H14A0.63990.69900.75710.032*
C150.7347 (3)0.5727 (2)0.68552 (13)0.0287 (6)
H15A0.79050.52360.71910.034*
C160.7434 (3)0.5412 (3)0.61153 (13)0.0255 (5)
H16A0.80690.47210.59680.031*
C170.5708 (2)0.7077 (2)0.58373 (12)0.0215 (5)
C180.4837 (2)0.7724 (2)0.52883 (12)0.0232 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.02700 (16)0.02164 (15)0.01845 (15)0.00103 (13)0.00293 (10)0.00067 (13)
N10.0280 (11)0.0219 (10)0.0216 (10)0.0013 (8)0.0032 (8)0.0002 (8)
N20.0256 (10)0.0241 (11)0.0193 (10)0.0025 (8)0.0028 (8)0.0004 (8)
N30.0254 (10)0.0202 (10)0.0210 (9)0.0024 (8)0.0034 (8)0.0000 (8)
N40.0317 (12)0.0278 (12)0.0271 (11)0.0014 (9)0.0026 (9)0.0002 (9)
O10.0418 (10)0.0296 (10)0.0188 (8)0.0113 (8)0.0060 (7)0.0008 (7)
O20.0302 (9)0.0320 (10)0.0207 (8)0.0092 (7)0.0005 (7)0.0024 (7)
O30.0623 (13)0.0648 (14)0.0184 (9)0.0332 (11)0.0001 (9)0.0028 (9)
O40.0353 (10)0.0279 (9)0.0266 (9)0.0046 (8)0.0097 (7)0.0022 (8)
O50.1004 (19)0.0323 (12)0.0823 (18)0.0106 (12)0.0601 (15)0.0173 (12)
O60.0436 (11)0.0305 (10)0.0424 (11)0.0127 (9)0.0116 (9)0.0024 (9)
C10.0298 (13)0.0271 (13)0.0232 (12)0.0023 (11)0.0002 (10)0.0002 (11)
C20.0253 (12)0.0216 (13)0.0227 (12)0.0019 (10)0.0034 (9)0.0007 (10)
C30.0287 (13)0.0266 (13)0.0239 (12)0.0019 (10)0.0025 (10)0.0004 (10)
C40.0293 (13)0.0289 (14)0.0334 (14)0.0037 (11)0.0083 (11)0.0038 (12)
C50.0314 (14)0.0278 (13)0.0394 (15)0.0063 (11)0.0028 (11)0.0042 (12)
C60.0312 (13)0.0296 (13)0.0267 (13)0.0038 (11)0.0006 (10)0.0061 (11)
C70.0301 (13)0.0303 (14)0.0197 (12)0.0001 (11)0.0026 (10)0.0006 (10)
C80.0326 (13)0.0271 (14)0.0262 (13)0.0007 (11)0.0021 (10)0.0031 (11)
C90.0280 (13)0.0254 (13)0.0278 (12)0.0018 (10)0.0041 (10)0.0004 (11)
C100.0264 (12)0.0208 (12)0.0248 (12)0.0034 (9)0.0056 (10)0.0016 (10)
C110.0290 (12)0.0247 (12)0.0251 (12)0.0016 (11)0.0077 (9)0.0048 (11)
C120.0292 (13)0.0269 (12)0.0186 (12)0.0055 (10)0.0056 (10)0.0032 (10)
C130.0263 (12)0.0240 (12)0.0227 (12)0.0069 (10)0.0052 (9)0.0009 (10)
C140.0306 (13)0.0301 (13)0.0187 (11)0.0056 (11)0.0013 (10)0.0017 (10)
C150.0327 (13)0.0280 (14)0.0253 (12)0.0038 (11)0.0015 (10)0.0060 (11)
C160.0288 (12)0.0233 (12)0.0243 (12)0.0001 (10)0.0018 (10)0.0017 (10)
C170.0236 (12)0.0198 (12)0.0212 (11)0.0042 (9)0.0027 (9)0.0000 (10)
C180.0278 (12)0.0208 (12)0.0210 (12)0.0054 (10)0.0060 (9)0.0002 (10)
Geometric parameters (Å, º) top
Cu1—O11.8962 (16)C5—C61.365 (3)
Cu1—O21.9018 (16)C5—H5A0.9300
Cu1—O42.2839 (16)C6—H6A0.9300
Cu1—N22.0113 (19)C7—C81.398 (3)
Cu1—N32.0090 (19)C7—H7A0.9300
N1—O11.332 (2)C8—C91.371 (3)
N1—C21.358 (3)C8—H8A0.9300
N1—C61.361 (3)C9—C101.411 (3)
N2—C71.322 (3)C9—H9A0.9300
N2—C181.363 (3)C10—C181.400 (3)
N3—C161.333 (3)C10—C111.431 (3)
N3—C171.360 (3)C11—C121.358 (3)
N4—O51.226 (3)C11—H11A0.9300
N4—O61.232 (2)C12—C131.432 (3)
N4—O41.280 (2)C12—H12A0.9300
O2—C11.278 (3)C13—C141.409 (3)
O3—C11.217 (3)C13—C171.413 (3)
C1—C21.531 (3)C14—C151.368 (3)
C2—C31.393 (3)C14—H14A0.9300
C3—C41.377 (3)C15—C161.401 (3)
C3—H3A0.9300C15—H15A0.9300
C4—C51.381 (3)C16—H16A0.9300
C4—H4A0.9300C17—C181.429 (3)
O1—Cu1—O293.78 (7)N1—C6—C5120.4 (2)
O1—Cu1—O4104.56 (7)N1—C6—H6A119.8
O1—Cu1—N2165.37 (7)C5—C6—H6A119.8
O1—Cu1—N388.42 (7)N2—C7—C8122.7 (2)
O2—Cu1—O493.64 (7)N2—C7—H7A118.6
O2—Cu1—N293.47 (7)C8—C7—H7A118.6
O2—Cu1—N3170.52 (7)C9—C8—C7119.3 (2)
O4—Cu1—N287.63 (7)C9—C8—H8A120.4
O4—Cu1—N394.73 (7)C7—C8—H8A120.4
N2—Cu1—N382.45 (7)C8—C9—C10119.9 (2)
O1—N1—C2124.92 (19)C8—C9—H9A120.0
O1—N1—C6113.68 (18)C10—C9—H9A120.0
C2—N1—C6121.4 (2)C18—C10—C9116.4 (2)
C7—N2—C18118.0 (2)C18—C10—C11119.0 (2)
C7—N2—Cu1129.98 (16)C9—C10—C11124.5 (2)
C18—N2—Cu1111.91 (15)C12—C11—C10121.1 (2)
C16—N3—C17118.50 (19)C12—C11—H11A119.4
C16—N3—Cu1129.48 (16)C10—C11—H11A119.4
C17—N3—Cu1111.89 (15)C11—C12—C13121.3 (2)
O5—N4—O6121.0 (2)C11—C12—H12A119.4
O5—N4—O4118.2 (2)C13—C12—H12A119.4
O6—N4—O4120.8 (2)C14—C13—C17116.9 (2)
N1—O1—Cu1125.90 (13)C14—C13—C12124.8 (2)
C1—O2—Cu1128.02 (16)C17—C13—C12118.3 (2)
N4—O4—Cu1119.29 (14)C15—C14—C13119.7 (2)
O3—C1—O2124.2 (2)C15—C14—H14A120.2
O3—C1—C2115.0 (2)C13—C14—H14A120.2
O2—C1—C2120.8 (2)C14—C15—C16119.8 (2)
N1—C2—C3118.1 (2)C14—C15—H15A120.1
N1—C2—C1123.9 (2)C16—C15—H15A120.1
C3—C2—C1118.0 (2)N3—C16—C15122.1 (2)
C4—C3—C2121.4 (2)N3—C16—H16A118.9
C4—C3—H3A119.3C15—C16—H16A118.9
C2—C3—H3A119.3N3—C17—C13122.9 (2)
C3—C4—C5118.3 (2)N3—C17—C18116.8 (2)
C3—C4—H4A120.8C13—C17—C18120.3 (2)
C5—C4—H4A120.8N2—C18—C10123.6 (2)
C6—C5—C4120.3 (2)N2—C18—C17116.5 (2)
C6—C5—H5A119.8C10—C18—C17120.0 (2)
C4—C5—H5A119.8
 

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