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In the title complex, [MnBr2(C24H16N4)], there is a weak C—H...Br intermolecular interaction in the crystal structure, giving rise to molecular chains along the a axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804015983/rn6019sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804015983/rn6019Isup2.hkl
Contains datablock I

CCDC reference: 248718

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.048
  • wR factor = 0.099
  • Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 0 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 0 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: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL and Mercury (Version 1.2.1; Bruno et al., 2002); software used to prepare material for publication: SHELXTL.

cis-Dibromobis(1,10-phenanthroline)manganese(II) top
Crystal data top
[MnBr2(C24H16N4)]F(000) = 1132
Mr = 575.17Dx = 1.730 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 1225 reflections
a = 10.423 (3) Åθ = 2.5–20.4°
b = 16.223 (3) ŵ = 4.24 mm1
c = 13.244 (3) ÅT = 293 K
β = 99.62 (2)°Block, yellow
V = 2208.0 (9) Å30.20 × 0.10 × 0.10 mm
Z = 4
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
4334 independent reflections
Radiation source: sealed tube3284 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.042
φ and ω scansθmax = 26.0°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1212
Tmin = 0.61, Tmax = 0.66k = 2020
9269 measured reflectionsl = 169
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)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.099H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.05P)2 + 1.55P]
where P = (Fo2 + 2Fc2)/3
4334 reflections(Δ/σ)max < 0.001
280 parametersΔρmax = 0.96 e Å3
0 restraintsΔρmin = 0.73 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.

Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane)

- 2.9046 (0.0089) x + 12.5081 (0.0083) y + 8.0939 (0.0067) z = 7.9435 (0.0140)

* -0.0680 (0.0033) N1 * 0.0307 (0.0035) N2 * -0.0398 (0.0035) C1 * 0.0678 (0.0036) C2 * 0.1086 (0.0037) C3 * 0.0022 (0.0040) C4 * 0.0430 (0.0037) C5 * -0.0149 (0.0036) C6 * -0.0712 (0.0041) C7 * -0.0248 (0.0037) C8 * 0.0584 (0.0036) C9 * 0.1220 (0.0036) C10 * -0.1028 (0.0042) C11 * -0.1112 (0.0042) C12

Rms deviation of fitted atoms = 0.0720

6.9603 (0.0051) x - 2.8678 (0.0148) y + 7.9632 (0.0067) z = 3.7543 (0.0096)

Angle to previous plane (with approximate e.s.d.) = 84.74 (0.06)

* -0.0666 (0.0034) N3 * 0.0244 (0.0039) N4 * 0.0438 (0.0036) C13 * 0.0100 (0.0039) C14 * 0.0404 (0.0037) C15 * -0.0371 (0.0041) C16 * -0.0171 (0.0036) C17 * 0.0092 (0.0039) C18 * 0.0470 (0.0044) C19 * -0.0124 (0.0040) C20 * -0.0105 (0.0039) C21 * 0.0135 (0.0039) C22 * 0.0059 (0.0045) C23 * -0.0505 (0.0045) C24

Rms deviation of fitted atoms = 0.0335

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
Br10.68660 (4)0.86941 (3)0.17430 (4)0.03383 (14)
Br20.54170 (4)0.78328 (2)0.07675 (4)0.02457 (12)
Mn10.75181 (6)0.76691 (4)0.04796 (6)0.02819 (18)
C11.0171 (4)0.7307 (2)0.2123 (3)0.0222 (9)
H10.95890.69650.23840.027*
C21.1496 (4)0.7397 (2)0.2593 (4)0.0238 (9)
H21.17940.71100.31950.029*
C31.2289 (4)0.7859 (2)0.2214 (3)0.0231 (9)
H31.31370.79150.25610.028*
C41.1928 (4)0.8269 (3)0.1319 (4)0.0240 (9)
C51.2795 (4)0.8790 (3)0.0876 (4)0.0239 (9)
H51.36610.88440.11830.029*
C61.2328 (4)0.9205 (3)0.0006 (3)0.0222 (9)
H61.28990.95290.03050.027*
C71.1009 (4)0.9162 (3)0.0481 (4)0.0249 (9)
C81.0449 (4)0.9599 (3)0.1301 (4)0.0238 (9)
H81.09440.99300.16620.029*
C90.9092 (4)0.9540 (2)0.1594 (4)0.0229 (9)
H90.86830.98250.21680.027*
C100.8381 (4)0.9077 (3)0.1055 (4)0.0253 (10)
H100.74800.90790.12420.030*
C111.0172 (4)0.8646 (3)0.0025 (4)0.0254 (9)
C121.0656 (4)0.8181 (3)0.0858 (4)0.0249 (9)
C130.5947 (4)0.6421 (3)0.1884 (4)0.0261 (9)
H130.58730.69050.22470.031*
C140.5342 (4)0.5731 (3)0.2122 (4)0.0253 (9)
H140.47610.57550.25830.030*
C150.5592 (4)0.4972 (3)0.1668 (3)0.0208 (8)
H150.52490.44870.18850.025*
C160.6337 (4)0.4948 (3)0.0911 (4)0.0241 (9)
C170.6614 (4)0.4222 (3)0.0433 (4)0.0246 (9)
H170.62320.37290.05830.030*
C180.7453 (4)0.4238 (3)0.0262 (4)0.0248 (9)
H180.76250.37550.05940.030*
C190.8078 (4)0.5004 (3)0.0485 (4)0.0268 (10)
C200.8846 (4)0.5047 (3)0.1216 (4)0.0267 (10)
H200.90020.45750.15750.032*
C210.9399 (4)0.5787 (3)0.1430 (4)0.0271 (10)
H210.99460.58150.19160.033*
C220.9135 (4)0.6455 (3)0.0929 (4)0.0278 (10)
H220.95160.69510.10700.033*
C230.7759 (4)0.5728 (3)0.0003 (4)0.0265 (10)
C240.6886 (4)0.5693 (3)0.0683 (4)0.0273 (10)
N10.9821 (3)0.7777 (2)0.1236 (3)0.0241 (8)
N20.8902 (3)0.8624 (2)0.0280 (3)0.0282 (8)
N30.6667 (3)0.6412 (2)0.1112 (3)0.0238 (8)
N40.8328 (4)0.6451 (2)0.0211 (3)0.0327 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.0191 (2)0.0324 (3)0.0475 (3)0.00712 (17)0.00137 (19)0.0119 (2)
Br20.0245 (2)0.01629 (19)0.0316 (3)0.00049 (15)0.00076 (17)0.00488 (17)
Mn10.0241 (3)0.0204 (3)0.0379 (4)0.0008 (3)0.0012 (3)0.0029 (3)
C10.0098 (17)0.0214 (19)0.035 (3)0.0030 (14)0.0015 (16)0.0003 (18)
C20.0105 (17)0.021 (2)0.037 (3)0.0067 (15)0.0043 (17)0.0041 (19)
C30.0132 (19)0.0208 (19)0.032 (3)0.0035 (15)0.0053 (17)0.0012 (17)
C40.0190 (19)0.023 (2)0.028 (2)0.0057 (16)0.0034 (17)0.0021 (18)
C50.0159 (19)0.022 (2)0.033 (2)0.0038 (16)0.0027 (17)0.0015 (19)
C60.0141 (18)0.022 (2)0.030 (3)0.0037 (16)0.0013 (17)0.0018 (19)
C70.0160 (18)0.025 (2)0.033 (3)0.0033 (16)0.0036 (18)0.0030 (19)
C80.0164 (19)0.0211 (19)0.033 (3)0.0042 (15)0.0025 (18)0.0046 (18)
C90.022 (2)0.0142 (18)0.031 (2)0.0022 (15)0.0010 (18)0.0050 (18)
C100.0171 (18)0.024 (2)0.035 (3)0.0046 (16)0.0041 (18)0.0067 (19)
C110.025 (2)0.020 (2)0.031 (2)0.0107 (16)0.0040 (18)0.0019 (18)
C120.0170 (19)0.026 (2)0.032 (3)0.0103 (16)0.0052 (18)0.005 (2)
C130.023 (2)0.026 (2)0.031 (3)0.0011 (17)0.0090 (18)0.0044 (19)
C140.023 (2)0.025 (2)0.030 (2)0.0026 (17)0.0108 (19)0.0027 (19)
C150.0184 (18)0.0225 (19)0.023 (2)0.0008 (16)0.0077 (17)0.0036 (17)
C160.0210 (19)0.023 (2)0.029 (2)0.0022 (16)0.0056 (18)0.0050 (18)
C170.0206 (19)0.022 (2)0.030 (2)0.0009 (16)0.0023 (18)0.0029 (19)
C180.021 (2)0.022 (2)0.033 (3)0.0021 (17)0.0100 (19)0.0059 (19)
C190.022 (2)0.021 (2)0.040 (3)0.0034 (16)0.011 (2)0.0057 (19)
C200.025 (2)0.0185 (19)0.036 (3)0.0006 (16)0.0050 (19)0.0053 (19)
C210.0221 (19)0.022 (2)0.038 (3)0.0027 (17)0.0070 (19)0.004 (2)
C220.025 (2)0.021 (2)0.039 (3)0.0012 (17)0.0091 (19)0.005 (2)
C230.0222 (19)0.020 (2)0.039 (3)0.0010 (16)0.010 (2)0.002 (2)
C240.026 (2)0.025 (2)0.032 (3)0.0027 (17)0.006 (2)0.004 (2)
N10.0221 (16)0.0148 (16)0.037 (2)0.0068 (13)0.0086 (16)0.0026 (15)
N20.0220 (17)0.0241 (18)0.038 (2)0.0011 (14)0.0018 (16)0.0024 (17)
N30.0217 (17)0.0248 (18)0.026 (2)0.0067 (14)0.0086 (15)0.0029 (15)
N40.0308 (19)0.031 (2)0.041 (2)0.0005 (16)0.0195 (18)0.0019 (19)
Geometric parameters (Å, º) top
Br1—Mn12.5313 (10)C11—N21.310 (5)
Br2—Mn12.5268 (11)C11—C121.412 (7)
Mn1—N42.391 (4)C12—N11.259 (5)
Mn1—N32.429 (4)C13—C141.347 (6)
Mn1—N22.445 (4)C13—N31.366 (6)
Mn1—N12.448 (4)C13—H130.9300
C1—N11.397 (6)C14—C151.414 (6)
C1—C21.424 (5)C14—H140.9300
C1—H10.9300C15—C161.368 (6)
C2—C31.279 (6)C15—H150.9300
C2—H20.9300C16—C171.389 (6)
C3—C41.356 (6)C16—C241.392 (6)
C3—H30.9300C17—C181.373 (6)
C4—C121.371 (6)C17—H170.9300
C4—C51.433 (6)C18—C191.456 (6)
C5—C61.366 (6)C18—H180.9300
C5—H50.9300C19—C201.356 (7)
C6—C71.416 (6)C19—C231.408 (6)
C6—H60.9300C20—C211.382 (6)
C7—C81.345 (7)C20—H200.9300
C7—C111.415 (6)C21—C221.323 (6)
C8—C91.406 (5)C21—H210.9300
C8—H80.9300C22—N41.371 (6)
C9—C101.341 (6)C22—H220.9300
C9—H90.9300C23—N41.365 (6)
C10—N21.306 (6)C23—C241.383 (6)
C10—H100.9300C24—N31.334 (6)
N4—Mn1—N367.06 (13)C4—C12—C11119.9 (4)
N4—Mn1—N295.51 (13)C14—C13—N3120.2 (4)
N3—Mn1—N2161.56 (12)C14—C13—H13119.9
N4—Mn1—N180.27 (13)N3—C13—H13119.9
N3—Mn1—N1107.97 (12)C13—C14—C15119.8 (4)
N2—Mn1—N161.13 (12)C13—C14—H14120.1
N4—Mn1—Br299.19 (11)C15—C14—H14120.1
N3—Mn1—Br289.27 (9)C16—C15—C14120.3 (4)
N2—Mn1—Br299.86 (9)C16—C15—H15119.8
N1—Mn1—Br2160.63 (9)C14—C15—H15119.8
N4—Mn1—Br1161.29 (11)C15—C16—C17123.0 (4)
N3—Mn1—Br199.77 (9)C15—C16—C24116.0 (4)
N2—Mn1—Br195.62 (10)C17—C16—C24120.9 (4)
N1—Mn1—Br192.04 (9)C18—C17—C16119.6 (4)
Br2—Mn1—Br193.66 (3)C18—C17—H17120.2
N1—C1—C2114.1 (4)C16—C17—H17120.2
N1—C1—H1122.9C17—C18—C19120.6 (4)
C2—C1—H1122.9C17—C18—H18119.7
C3—C2—C1122.1 (4)C19—C18—H18119.7
C3—C2—H2118.9C20—C19—C23119.9 (4)
C1—C2—H2118.9C20—C19—C18121.7 (4)
C2—C3—C4121.8 (4)C23—C19—C18118.1 (4)
C2—C3—H3119.1C19—C20—C21120.5 (4)
C4—C3—H3119.1C19—C20—H20119.8
C3—C4—C12116.5 (4)C21—C20—H20119.8
C3—C4—C5123.0 (4)C22—C21—C20118.7 (4)
C12—C4—C5120.5 (4)C22—C21—H21120.6
C6—C5—C4118.8 (4)C20—C21—H21120.6
C6—C5—H5120.6C21—C22—N4123.1 (4)
C4—C5—H5120.6C21—C22—H22118.5
C5—C6—C7122.5 (4)N4—C22—H22118.5
C5—C6—H6118.8N4—C23—C24121.8 (4)
C7—C6—H6118.8N4—C23—C19118.4 (4)
C8—C7—C11116.2 (4)C24—C23—C19119.8 (4)
C8—C7—C6126.2 (4)N3—C24—C23114.8 (4)
C11—C7—C6117.5 (4)N3—C24—C16124.1 (4)
C7—C8—C9117.8 (4)C23—C24—C16121.1 (4)
C7—C8—H8121.1C12—N1—C1121.3 (4)
C9—C8—H8121.1C12—N1—Mn1124.8 (3)
C10—C9—C8120.8 (4)C1—N1—Mn1113.9 (2)
C10—C9—H9119.6C10—N2—C11117.2 (4)
C8—C9—H9119.6C10—N2—Mn1118.9 (3)
N2—C10—C9122.6 (4)C11—N2—Mn1123.5 (3)
N2—C10—H10118.7C24—N3—C13118.9 (4)
C9—C10—H10118.7C24—N3—Mn1119.3 (3)
N2—C11—C12113.8 (4)C13—N3—Mn1121.8 (3)
N2—C11—C7125.1 (4)C23—N4—C22119.2 (4)
C12—C11—C7120.6 (4)C23—N4—Mn1115.9 (3)
N1—C12—C4123.9 (4)C22—N4—Mn1123.9 (3)
N1—C12—C11115.6 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C13—H13···Br2i0.932.783.466 (5)131
Symmetry code: (i) x, y+3/2, z+1/2.
 

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