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In the title complex, [Mn(C12H8N2)3](PF6)2, the Mn2+ ion is coordinated by three 1,10-phenanthroline mol­ecules that define a distorted octa­hedral geometry. Each cation and anion lies on a twofold axis. In the crystal structure, there are inter­molecular π–π inter­actions between adjacent phenanthroline ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806002753/tk6305sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806002753/tk6305Isup2.hkl
Contains datablock I

CCDC reference: 298558

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.008 Å
  • Disorder in solvent or counterion
  • R factor = 0.077
  • wR factor = 0.185
  • Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.14 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for F22A PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for F23A PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P2 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P1 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 22.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 5 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

Tris(1,10-phenanthroline)manganese(II) bis(hexafluorophosphate) top
Crystal data top
[Mn(C12H8N2)3](PF6)2F(000) = 890
Mr = 885.49Dx = 1.619 Mg m3
Monoclinic, P2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ycCell parameters from 48 reflections
a = 9.3133 (7) Åθ = 2.1–28.3°
b = 15.2753 (11) ŵ = 0.55 mm1
c = 12.8037 (9) ÅT = 293 K
β = 94.263 (1)°Needle, yellow
V = 1816.5 (2) Å30.2 × 0.1 × 0.1 mm
Z = 2
Data collection top
Bruker SMART 1000 area-detector CCD
diffractometer
2469 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.040
Graphite monochromatorθmax = 28.3°, θmin = 2.1°
φ and ω scansh = 1212
11432 measured reflectionsk = 1917
4178 independent reflectionsl = 1416
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)] = 0.077Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.185H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0752P)2]
where P = (Fo2 + 2Fc2)/3
4178 reflections(Δ/σ)max < 0.001
279 parametersΔρmax = 0.47 e Å3
0 restraintsΔρmin = 0.22 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)
Mn0.50.28106 (5)0.750.0493 (3)
N10.4343 (4)0.1887 (2)0.6194 (3)0.0621 (9)
N20.6928 (4)0.2693 (2)0.6553 (3)0.0565 (9)
N30.4178 (3)0.3978 (2)0.6578 (2)0.0491 (8)
C10.3053 (6)0.1523 (3)0.5998 (4)0.0783 (14)
H10.23570.16230.64680.094*
C20.2691 (7)0.1001 (4)0.5130 (5)0.1014 (19)
H20.17780.07570.50210.122*
C30.3715 (8)0.0860 (4)0.4447 (4)0.104 (2)
H30.34990.05110.38610.125*
C40.5085 (7)0.1229 (3)0.4607 (4)0.0823 (15)
C50.6248 (8)0.1112 (4)0.3924 (4)0.104 (2)
H50.61050.07450.33460.124*
C60.7511 (8)0.1512 (4)0.4096 (4)0.0977 (19)
H60.82210.14280.36320.117*
C70.7790 (6)0.2066 (3)0.4974 (4)0.0733 (14)
C80.9080 (6)0.2547 (4)0.5175 (5)0.0855 (16)
H80.98220.24840.47330.103*
C90.9244 (5)0.3096 (4)0.6003 (4)0.0873 (17)
H91.00670.34380.61160.105*
C100.8147 (5)0.3134 (3)0.6681 (4)0.0726 (13)
H100.82820.34950.72660.087*
C110.6731 (5)0.2168 (3)0.5691 (3)0.0569 (10)
C120.5359 (5)0.1748 (3)0.5502 (3)0.0609 (11)
C130.3401 (4)0.3996 (3)0.5659 (3)0.0688 (12)
H130.31360.34650.53470.083*
C140.2969 (5)0.4754 (4)0.5147 (4)0.0834 (16)
H140.24210.47310.45100.100*
C150.3354 (6)0.5530 (4)0.5584 (5)0.0881 (17)
H150.30660.60460.52460.106*
C160.4181 (5)0.5567 (3)0.6540 (4)0.0664 (12)
C170.4611 (6)0.6353 (3)0.7044 (5)0.0927 (19)
H170.43450.68840.67320.111*
C180.4578 (4)0.4761 (3)0.7015 (3)0.0497 (10)
P100.02571 (12)0.750.0774 (6)
F110.0006 (4)0.0267 (3)0.8722 (3)0.1401 (14)
F120.1697 (3)0.0246 (2)0.7557 (3)0.1216 (13)
F1300.0762 (3)0.750.187 (3)
F1400.1280 (3)0.750.1140 (16)
P200.41737 (17)0.250.0933 (7)
F210.1230 (5)0.4845 (3)0.2365 (3)0.1563 (16)
F22A0.0112 (16)0.3973 (13)0.1415 (13)0.155 (6)0.58 (3)
F23A0.1090 (14)0.3396 (8)0.2287 (17)0.160 (6)0.58 (3)
F22B0.0128 (16)0.455 (2)0.1281 (14)0.167 (9)0.42 (3)
F23B0.1271 (16)0.3657 (16)0.299 (3)0.189 (10)0.42 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn0.0595 (6)0.0502 (5)0.0393 (5)00.0094 (4)0
N10.077 (3)0.057 (2)0.055 (2)0.0168 (19)0.0229 (18)0.0077 (16)
N20.053 (2)0.063 (2)0.054 (2)0.0049 (17)0.0051 (16)0.0121 (17)
N30.0446 (18)0.062 (2)0.0395 (18)0.0009 (16)0.0022 (14)0.0012 (15)
C10.095 (4)0.069 (3)0.074 (3)0.028 (3)0.027 (3)0.017 (2)
C20.123 (5)0.095 (4)0.088 (4)0.051 (4)0.019 (4)0.020 (3)
C30.158 (6)0.079 (4)0.077 (4)0.039 (4)0.019 (4)0.033 (3)
C40.124 (5)0.059 (3)0.067 (3)0.006 (3)0.027 (3)0.014 (2)
C50.162 (6)0.086 (4)0.068 (4)0.006 (4)0.040 (4)0.026 (3)
C60.133 (6)0.093 (4)0.073 (4)0.030 (4)0.046 (4)0.002 (3)
C70.077 (3)0.078 (3)0.068 (3)0.027 (3)0.026 (3)0.023 (3)
C80.061 (3)0.119 (4)0.079 (4)0.032 (3)0.026 (3)0.038 (3)
C90.052 (3)0.130 (5)0.080 (4)0.003 (3)0.001 (3)0.031 (4)
C100.056 (3)0.097 (4)0.063 (3)0.005 (3)0.005 (2)0.014 (3)
C110.066 (3)0.051 (2)0.055 (2)0.016 (2)0.013 (2)0.012 (2)
C120.083 (3)0.044 (2)0.058 (3)0.002 (2)0.022 (2)0.0012 (19)
C130.055 (3)0.098 (4)0.052 (3)0.005 (3)0.005 (2)0.004 (3)
C140.063 (3)0.129 (5)0.056 (3)0.016 (3)0.011 (2)0.024 (3)
C150.072 (3)0.102 (4)0.091 (4)0.030 (3)0.010 (3)0.042 (3)
C160.055 (3)0.066 (3)0.079 (3)0.008 (2)0.012 (2)0.017 (2)
C170.085 (4)0.057 (3)0.137 (6)0.007 (3)0.012 (3)0.013 (3)
C180.036 (2)0.060 (3)0.054 (2)0.0038 (18)0.0102 (17)0.0070 (18)
P10.0940 (15)0.0669 (12)0.0756 (13)00.0356 (11)0
F110.154 (3)0.190 (4)0.081 (2)0.029 (3)0.043 (2)0.020 (2)
F120.094 (2)0.153 (3)0.122 (3)0.025 (2)0.036 (2)0.042 (2)
F130.245 (7)0.066 (3)0.276 (8)00.182 (6)0
F140.128 (4)0.068 (3)0.146 (4)00.012 (3)0
P20.0684 (14)0.1033 (17)0.110 (2)00.0200 (12)0
F210.163 (4)0.166 (4)0.145 (4)0.071 (3)0.038 (3)0.032 (3)
F22A0.185 (10)0.181 (12)0.107 (9)0.004 (10)0.054 (8)0.074 (8)
F23A0.105 (7)0.120 (7)0.251 (16)0.041 (5)0.004 (8)0.066 (8)
F22B0.092 (8)0.29 (2)0.114 (9)0.022 (12)0.002 (7)0.095 (12)
F23B0.094 (8)0.174 (16)0.29 (3)0.028 (9)0.030 (12)0.063 (15)
Geometric parameters (Å, º) top
Mn—N1i2.239 (3)C10—H100.9300
Mn—N12.239 (3)C11—C121.434 (6)
Mn—N3i2.242 (3)C13—C141.376 (7)
Mn—N32.242 (3)C13—H130.9300
Mn—N2i2.247 (3)C14—C151.347 (7)
Mn—N22.247 (3)C14—H140.9300
N1—C11.330 (5)C15—C161.398 (7)
N1—C121.360 (5)C15—H150.9300
N2—C101.320 (5)C16—C171.408 (6)
N2—C111.366 (5)C16—C181.410 (5)
N3—C131.335 (5)C17—C17i1.327 (10)
N3—C181.361 (5)C17—H170.9300
C1—C21.388 (6)C18—C18i1.419 (7)
C1—H10.9300P1—F131.556 (5)
C2—C31.359 (8)P1—F141.562 (4)
C2—H20.9300P1—F111.564 (3)
C3—C41.396 (8)P1—F11ii1.564 (3)
C3—H30.9300P1—F12ii1.577 (3)
C4—C121.401 (6)P1—F121.577 (3)
C4—C51.454 (8)P2—F22Aiii1.435 (13)
C5—C61.328 (8)P2—F22A1.435 (13)
C5—H50.9300P2—F23Biii1.518 (16)
C6—C71.416 (7)P2—F23B1.518 (16)
C6—H60.9300P2—F21iii1.537 (4)
C7—C111.405 (6)P2—F211.537 (4)
C7—C81.415 (7)P2—F23Aiii1.600 (10)
C8—C91.352 (7)P2—F23A1.600 (10)
C8—H80.9300P2—F22Biii1.677 (13)
C9—C101.391 (6)P2—F22B1.677 (13)
C9—H90.9300F22A—F23A1.64 (3)
N1i—Mn—N1101.85 (18)C16—C15—H15119.6
N1i—Mn—N3i92.56 (12)C15—C16—C17123.8 (5)
N1—Mn—N3i163.43 (12)C15—C16—C18116.9 (5)
N1i—Mn—N3163.43 (12)C17—C16—C18119.3 (4)
N1—Mn—N392.56 (12)C17i—C17—C16121.4 (3)
N3i—Mn—N374.57 (16)C17i—C17—H17119.3
N1i—Mn—N2i74.42 (13)C16—C17—H17119.3
N1—Mn—N2i99.66 (12)N3—C18—C16122.3 (4)
N3i—Mn—N2i92.01 (11)N3—C18—C18i118.5 (2)
N3—Mn—N2i95.29 (12)C16—C18—C18i119.2 (3)
N1i—Mn—N299.66 (12)F13—P1—F14180.000 (1)
N1—Mn—N274.42 (13)F13—P1—F1190.56 (17)
N3i—Mn—N295.29 (12)F14—P1—F1189.44 (17)
N3—Mn—N292.01 (11)F13—P1—F11ii90.56 (17)
N2i—Mn—N2170.82 (18)F14—P1—F11ii89.44 (17)
C1—N1—C12118.3 (4)F11—P1—F11ii178.9 (3)
C1—N1—Mn126.7 (3)F13—P1—F12ii89.37 (15)
C12—N1—Mn114.8 (3)F14—P1—F12ii90.63 (15)
C10—N2—C11117.6 (4)F11—P1—F12ii88.61 (19)
C10—N2—Mn127.3 (3)F11ii—P1—F12ii91.41 (19)
C11—N2—Mn114.7 (3)F13—P1—F1289.37 (15)
C13—N3—C18117.3 (4)F14—P1—F1290.63 (15)
C13—N3—Mn128.4 (3)F11—P1—F1291.41 (19)
C18—N3—Mn114.2 (2)F11ii—P1—F1288.61 (19)
N1—C1—C2123.6 (5)F12ii—P1—F12178.7 (3)
N1—C1—H1118.2F22Aiii—P2—F22A155.3 (18)
C2—C1—H1118.2F22Aiii—P2—F23Biii100.2 (19)
C3—C2—C1117.8 (5)F22A—P2—F23Biii66.5 (12)
C3—C2—H2121.1F22Aiii—P2—F23B66.5 (12)
C1—C2—H2121.1F22A—P2—F23B100.2 (19)
C2—C3—C4121.2 (5)F23Biii—P2—F23B117.3 (19)
C2—C3—H3119.4F22Aiii—P2—F21iii98.1 (9)
C4—C3—H3119.4F22A—P2—F21iii98.3 (6)
C3—C4—C12117.2 (5)F23Biii—P2—F21iii160.9 (14)
C3—C4—C5125.2 (5)F23B—P2—F21iii75.5 (9)
C12—C4—C5117.6 (5)F22Aiii—P2—F2198.3 (6)
C6—C5—C4122.3 (5)F22A—P2—F2198.1 (9)
C6—C5—H5118.9F23Biii—P2—F2175.5 (8)
C4—C5—H5118.9F23B—P2—F21160.9 (14)
C5—C6—C7121.0 (5)F21iii—P2—F2196.4 (4)
C5—C6—H6119.5F22Aiii—P2—F23Aiii65.4 (14)
C7—C6—H6119.5F22A—P2—F23Aiii95.7 (8)
C11—C7—C8116.9 (5)F23B—P2—F23Aiii91.6 (10)
C11—C7—C6119.3 (5)F21iii—P2—F23Aiii162.4 (8)
C8—C7—C6123.9 (5)F21—P2—F23Aiii92.2 (6)
C9—C8—C7120.6 (5)F22Aiii—P2—F23A95.7 (8)
C9—C8—H8119.7F22A—P2—F23A65.4 (14)
C7—C8—H8119.7F23Biii—P2—F23A91.6 (10)
C8—C9—C10118.0 (5)F21iii—P2—F23A92.2 (6)
C8—C9—H9121.0F21—P2—F23A162.4 (8)
C10—C9—H9121.0F23Aiii—P2—F23A84.0 (10)
N2—C10—C9124.5 (5)F22A—P2—F22Biii172 (2)
N2—C10—H10117.8F23Biii—P2—F22Biii117.1 (15)
C9—C10—H10117.8F23B—P2—F22Biii84.5 (10)
N2—C11—C7122.3 (4)F21iii—P2—F22Biii76.6 (9)
N2—C11—C12117.6 (4)F21—P2—F22Biii76.7 (10)
C7—C11—C12120.0 (4)F23Aiii—P2—F22Biii90.5 (15)
N1—C12—C4121.8 (4)F23A—P2—F22Biii120.4 (9)
N1—C12—C11118.3 (4)F22Aiii—P2—F22B172 (2)
C4—C12—C11119.8 (4)F23Biii—P2—F22B84.5 (10)
N3—C13—C14123.8 (5)F23B—P2—F22B117.1 (15)
N3—C13—H13118.1F21iii—P2—F22B76.7 (10)
C14—C13—H13118.1F21—P2—F22B76.6 (9)
C15—C14—C13118.9 (5)F23Aiii—P2—F22B120.4 (9)
C15—C14—H14120.6F23A—P2—F22B90.5 (15)
C13—C14—H14120.6F22Biii—P2—F22B140 (3)
C14—C15—C16120.7 (5)P2—F22A—F23A62.2 (12)
C14—C15—H15119.6P2—F23A—F22A52.5 (5)
N1i—Mn—N1—C186.2 (4)N3i—Mn—N2—C11165.1 (3)
N3i—Mn—N1—C1123.9 (5)N3—Mn—N2—C1190.4 (3)
N3—Mn—N1—C185.6 (4)N1—Mn—N3—C138.7 (4)
N2i—Mn—N1—C110.2 (4)N2i—Mn—N3—C1391.3 (3)
N1i—Mn—N1—C1298.9 (3)N2—Mn—N3—C1383.1 (3)
N3i—Mn—N1—C1251.0 (6)N1i—Mn—N3—C1840.4 (6)
N3—Mn—N1—C1289.4 (3)N1—Mn—N3—C18169.0 (3)
N3i—Mn—N2—C107.8 (3)N2i—Mn—N3—C1891.0 (3)
N3—Mn—N2—C1082.4 (3)N2—Mn—N3—C1894.5 (3)
Symmetry codes: (i) x+1, y, z+3/2; (ii) x, y, z+3/2; (iii) x, y, z+1/2.
 

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