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In the polymeric title complex, [MnBr2(C10H8N2)]n, the MnII ion, situated on a twofold axis of symmetry, is six-coordinated in a distorted octa­hedral coordination geometry defined by two N atoms from the chelating 2,2′-bi­pyridine ligand and four bridging Br anions. The crystal reveals a one-dimensional Br-bridged chain along the c-axis direction with a zigzag topology. In the crystals, contacts between chains include π–π inter­actions between pyridyl rings [inter-centroid separation = 4.082 (1) Å]

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314621000833/tk4066sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2414314621000833/tk4066Isup2.hkl
Contains datablock I

CCDC reference: 2058386

Key indicators

  • Single-crystal X-ray study
  • T = 223 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.013
  • wR factor = 0.034
  • Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 38 Report PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 23 Note
Alert level G PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 1 Info PLAT019_ALERT_1_G _diffrn_measured_fraction_theta_full/*_max < 1.0 0.997 Report PLAT128_ALERT_4_G Alternate Setting for Input Space Group C2/c I2/a Note PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 4 Note PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Br1 --Mn1_b . 16.5 s.u. PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.27 Ratio PLAT794_ALERT_5_G Tentative Bond Valency for Mn1 (II) . 2.17 Info PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 2 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 2 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 2 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 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 3 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2016); cell refinement: SAINT (Bruker, 2016); data reduction: SAINT (Bruker, 2016); program(s) used to solve structure: SHELXT2014/7 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015b); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: SHELXL2014/7 (Sheldrick, 2015b).

catena-Poly[[(2,2'-bipyridine-κ2N,N')manganese(II)]-di-µ-bromido] top
Crystal data top
[MnBr2(C10H8N2)]F(000) = 708
Mr = 370.94Dx = 2.201 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 17.3039 (9) ÅCell parameters from 9930 reflections
b = 9.5255 (5) Åθ = 3.6–26.0°
c = 7.1852 (3) ŵ = 8.28 mm1
β = 109.0347 (15)°T = 223 K
V = 1119.57 (10) Å3Block, pale yellow
Z = 40.29 × 0.14 × 0.05 mm
Data collection top
PHOTON 100 CMOS detector
diffractometer
1037 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.038
φ and ω scansθmax = 26.0°, θmin = 3.6°
Absorption correction: multi-scan
(SADABS; Bruker, 2016)
h = 2121
Tmin = 0.373, Tmax = 0.745k = 1111
14090 measured reflectionsl = 88
1068 independent reflections
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)] = 0.013Hydrogen site location: difference Fourier map
wR(F2) = 0.034All H-atom parameters refined
S = 1.11 w = 1/[σ2(Fo2) + (0.0095P)2 + 1.0722P]
where P = (Fo2 + 2Fc2)/3
1068 reflections(Δ/σ)max < 0.001
85 parametersΔρmax = 0.23 e Å3
0 restraintsΔρmin = 0.22 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. All H atoms were located from Fourier difference maps and refined isotropically; C—H = 0.93 (2)–0.97 (2) Å.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.00000.08813 (3)0.25000.02456 (9)
Br10.09377 (2)0.09461 (2)0.00183 (2)0.02780 (8)
N10.07232 (8)0.27734 (14)0.39308 (19)0.0259 (3)
C10.14754 (10)0.2716 (2)0.5270 (3)0.0339 (4)
C20.19474 (12)0.3903 (2)0.5944 (3)0.0411 (4)
C30.16249 (12)0.5191 (2)0.5240 (3)0.0416 (4)
C40.08538 (12)0.52703 (19)0.3900 (3)0.0354 (4)
C50.04134 (10)0.40425 (15)0.3247 (2)0.0251 (3)
H10.1647 (13)0.178 (3)0.573 (3)0.046 (6)*
H20.2483 (15)0.379 (2)0.692 (3)0.043 (6)*
H30.1942 (17)0.599 (2)0.561 (4)0.053 (7)*
H40.0607 (15)0.612 (2)0.333 (4)0.049 (6)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.02373 (17)0.02100 (17)0.02314 (17)0.0000.00031 (13)0.000
Br10.02714 (10)0.02824 (11)0.02510 (10)0.00752 (6)0.00451 (7)0.00407 (5)
N10.0229 (6)0.0269 (7)0.0271 (6)0.0011 (5)0.0070 (5)0.0057 (5)
C10.0246 (8)0.0390 (10)0.0346 (9)0.0008 (7)0.0047 (7)0.0101 (7)
C20.0284 (9)0.0578 (12)0.0360 (10)0.0106 (8)0.0091 (8)0.0203 (8)
C30.0470 (10)0.0427 (11)0.0395 (10)0.0210 (9)0.0203 (8)0.0179 (8)
C40.0487 (10)0.0276 (9)0.0365 (9)0.0090 (8)0.0227 (8)0.0072 (7)
C50.0299 (8)0.0251 (8)0.0262 (8)0.0030 (6)0.0173 (7)0.0040 (6)
Geometric parameters (Å, º) top
Mn1—N1i2.2433 (13)C1—C21.386 (3)
Mn1—N12.2433 (13)C1—H10.97 (2)
Mn1—Br1i2.6373 (3)C2—C31.375 (3)
Mn1—Br12.6373 (3)C2—H20.97 (2)
Mn1—Br1ii2.7975 (2)C3—C41.369 (3)
Mn1—Br1iii2.7975 (2)C3—H30.93 (2)
Br1—Mn1ii2.7975 (2)C4—C51.391 (2)
N1—C11.344 (2)C4—H40.95 (2)
N1—C51.348 (2)C5—C5i1.482 (3)
N1i—Mn1—N173.08 (7)C1—N1—Mn1124.10 (11)
N1i—Mn1—Br1i165.56 (4)C5—N1—Mn1117.21 (10)
N1—Mn1—Br1i95.29 (3)N1—C1—C2122.67 (18)
N1i—Mn1—Br195.29 (3)N1—C1—H1113.6 (13)
N1—Mn1—Br1165.56 (4)C2—C1—H1123.7 (13)
Br1i—Mn1—Br197.395 (13)C3—C2—C1118.50 (18)
N1i—Mn1—Br1ii92.32 (3)C3—C2—H2122.7 (13)
N1—Mn1—Br1ii85.65 (3)C1—C2—H2118.8 (13)
Br1i—Mn1—Br1ii95.344 (7)C4—C3—C2119.58 (17)
Br1—Mn1—Br1ii86.331 (6)C4—C3—H3120.3 (16)
N1i—Mn1—Br1iii85.65 (3)C2—C3—H3120.0 (16)
N1—Mn1—Br1iii92.31 (3)C3—C4—C5119.46 (18)
Br1i—Mn1—Br1iii86.331 (6)C3—C4—H4123.3 (15)
Br1—Mn1—Br1iii95.344 (7)C5—C4—H4117.1 (15)
Br1ii—Mn1—Br1iii177.470 (13)N1—C5—C4121.44 (16)
Mn1—Br1—Mn1ii93.669 (6)N1—C5—C5i116.04 (9)
C1—N1—C5118.32 (14)C4—C5—C5i122.51 (11)
C5—N1—C1—C21.2 (2)Mn1—N1—C5—C4173.49 (11)
Mn1—N1—C1—C2171.71 (13)C1—N1—C5—C5i179.20 (16)
N1—C1—C2—C31.3 (3)Mn1—N1—C5—C5i5.8 (2)
C1—C2—C3—C40.1 (3)C3—C4—C5—N11.2 (2)
C2—C3—C4—C51.1 (3)C3—C4—C5—C5i178.03 (18)
C1—N1—C5—C40.1 (2)
Symmetry codes: (i) x, y, z+1/2; (ii) x, y, z; (iii) x, y, z+1/2.
 

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