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The title compound, {(C6H14N)[CdBr3]}n, self-assembles into a layered structure consisting of alternating organic and inorganic layers, with the two Cd atoms on inversion centres. In the inorganic layer, octa­hedral CdBr6 units share faces to form a one-dimensional perhalometallate chain, which inter­acts with the ammonium groups of the cations through hydrogen bonds, forming a two-dimensional hydrogen-bonded sheet.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807007647/bt2271sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807007647/bt2271Isup2.hkl
Contains datablock I

CCDC reference: 640282

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.013 Å
  • R factor = 0.033
  • wR factor = 0.089
  • Data-to-parameter ratio = 36.1

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 13 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C4 - C5 ... 1.41 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 9 BR1 -CD1 -BR1 -CD2 12.00 0.00 3.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 15 CD1 -BR2 -CD2 -BR2 14.00 0.00 1.455 1.555 1.555 3.455 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 23 CD1 -BR1 -CD2 -BR1 6.00 0.00 1.555 1.555 1.555 3.455 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 31 CD1 -BR3 -CD2 -BR3 7.00 0.00 1.455 1.555 1.555 3.455 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 39 CD2 -CD1 -CD2 -BR2 0.00 0.00 1.655 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 45 CD2 -CD1 -CD2 -BR2 0.00 0.00 1.655 1.555 1.555 3.455 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 52 CD2 -CD1 -CD2 -BR1 0.00 0.00 1.655 1.555 1.555 3.455 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 58 CD2 -CD1 -CD2 -BR1 0.00 0.00 1.655 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 65 CD2 -CD1 -CD2 -BR3 0.00 0.00 1.655 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 71 CD2 -CD1 -CD2 -BR3 0.00 0.00 1.655 1.555 1.555 3.455 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 72 BR1 -CD1 -CD2 -CD1 0.00 0.00 1.555 1.555 1.555 1.455 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 73 BR1 -CD1 -CD2 -CD1 0.00 0.00 3.555 1.555 1.555 1.455 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 74 BR2 -CD1 -CD2 -CD1 0.00 0.00 3.455 1.555 1.555 1.455 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 75 BR2 -CD1 -CD2 -CD1 0.00 0.00 1.655 1.555 1.555 1.455 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 76 BR3 -CD1 -CD2 -CD1 0.00 0.00 1.655 1.555 1.555 1.455 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 77 BR3 -CD1 -CD2 -CD1 0.00 0.00 3.455 1.555 1.555 1.455 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 78 CD2 -CD1 -CD2 -CD1 0.00 0.00 1.655 1.555 1.555 1.455 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.26 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 21 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 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 18 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2006); cell refinement: CrysAlis RED (Oxford Diffraction, 2006); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Bruno et al., 2002); software used to prepare material for publication: PLATON (Spek, 2003) and WinGX (Farrugia, 1999).

catena-Poly[cyclohexylammonium [cadmium(II)-tri-µ-bromido]] top
Crystal data top
(C6H14N)[CdBr3]F(000) = 840
Mr = 452.31Dx = 2.596 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5306 reflections
a = 6.8783 (5) Åθ = 3.8–32.1°
b = 21.3163 (13) ŵ = 12.20 mm1
c = 10.0532 (7) ÅT = 295 K
β = 128.276 (4)°Block, colourless
V = 1157.14 (14) Å30.25 × 0.20 × 0.20 mm
Z = 4
Data collection top
Oxford Excalibur2
diffractometer
3723 independent reflections
Radiation source: fine-focus sealed tube2701 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
ω–2θ scansθmax = 32.1°, θmin = 3.8°
Absorption correction: multi-scan
(Blessing, 1995)
h = 610
Tmin = 0.062, Tmax = 0.089k = 3030
11801 measured reflectionsl = 1415
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)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.089H-atom parameters constrained
S = 1.18 w = 1/[σ2(Fo2) + (0.0354P)2 + 0.9923P]
where P = (Fo2 + 2Fc2)/3
3723 reflections(Δ/σ)max < 0.001
103 parametersΔρmax = 0.88 e Å3
0 restraintsΔρmin = 1.47 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
Cd10.00000.00000.00000.03358 (12)
N10.1430 (10)0.0801 (2)0.5378 (6)0.0544 (12)
H1A0.26140.05210.50340.082*
H1B0.05170.08530.64930.082*
H1C0.04720.06660.51220.082*
C10.2583 (10)0.1415 (2)0.4506 (7)0.0475 (13)
H10.35150.13480.32870.057*
C20.4341 (12)0.1628 (3)0.4781 (9)0.0621 (16)
H2A0.34980.16480.59890.075*
H2B0.56690.13240.42950.075*
C60.0666 (12)0.1882 (3)0.5044 (10)0.0670 (18)
H6A0.03350.17400.47260.080*
H6B0.04070.19190.62690.080*
C30.5437 (14)0.2264 (4)0.4007 (11)0.086 (2)
H3A0.65770.22260.27830.103*
H3B0.63610.24130.43800.103*
C50.1741 (16)0.2521 (3)0.4264 (10)0.083 (2)
H5A0.04030.28230.47600.099*
H5B0.25660.25010.30590.099*
C40.3443 (19)0.2731 (3)0.4509 (11)0.092 (3)
H4A0.42220.31120.38590.111*
H4B0.25400.28350.56960.111*
Br10.21794 (8)0.10080 (2)0.03106 (5)0.03248 (12)
Br20.94765 (8)0.05928 (2)0.22207 (6)0.03447 (12)
Br30.51088 (8)0.04025 (2)0.26206 (6)0.03505 (12)
Cd20.50000.00000.00000.03220 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0287 (2)0.0434 (3)0.0350 (2)0.00272 (19)0.0228 (2)0.0023 (2)
N10.065 (3)0.032 (2)0.047 (3)0.003 (2)0.025 (2)0.004 (2)
C10.057 (3)0.037 (3)0.034 (2)0.001 (2)0.021 (2)0.001 (2)
C20.059 (4)0.053 (4)0.081 (4)0.001 (3)0.047 (4)0.006 (3)
C60.069 (4)0.061 (4)0.092 (5)0.014 (3)0.060 (4)0.007 (4)
C30.068 (5)0.074 (5)0.099 (6)0.027 (4)0.043 (5)0.023 (4)
C50.110 (6)0.055 (4)0.090 (5)0.018 (4)0.066 (5)0.015 (4)
C40.146 (8)0.036 (3)0.097 (6)0.022 (5)0.077 (6)0.017 (4)
Br10.0329 (2)0.0280 (2)0.0347 (2)0.00001 (16)0.0200 (2)0.00171 (17)
Br20.0317 (2)0.0386 (2)0.0333 (2)0.00646 (18)0.0202 (2)0.01052 (18)
Br30.0306 (2)0.0419 (3)0.0288 (2)0.00096 (18)0.01647 (18)0.00515 (18)
Cd20.0234 (2)0.0413 (3)0.0324 (2)0.00016 (18)0.01758 (19)0.00143 (19)
Geometric parameters (Å, º) top
Cd1—Br12.7462 (5)C6—H6A0.9700
Cd1—Br1i2.7462 (5)C6—H6B0.9700
Cd1—Br2ii2.7761 (5)C3—C41.506 (11)
Cd1—Br2iii2.7761 (5)C3—H3A0.9700
Cd1—Br3iii2.8310 (5)C3—H3B0.9700
Cd1—Br3ii2.8310 (5)C5—C41.410 (10)
Cd1—Cd2iii3.4392 (3)C5—H5A0.9700
Cd1—Cd23.4392 (3)C5—H5B0.9700
N1—C11.498 (7)C4—H4A0.9700
N1—H1A0.8900C4—H4B0.9700
N1—H1B0.8900Br1—Cd22.7799 (5)
N1—H1C0.8900Br2—Cd22.7469 (5)
C1—C61.463 (8)Br2—Cd1iv2.7761 (5)
C1—C21.469 (8)Br3—Cd22.8154 (5)
C1—H10.9800Br3—Cd1iv2.8310 (5)
C2—C31.511 (9)Cd2—Br2ii2.7469 (5)
C2—H2A0.9700Cd2—Br1ii2.7799 (5)
C2—H2B0.9700Cd2—Br3ii2.8154 (5)
C6—C51.517 (10)Cd2—Cd1iv3.4392 (3)
Br1—Cd1—Br1i180.000 (12)H6A—C6—H6B107.8
Br1—Cd1—Br2ii85.001 (14)C4—C3—C2111.1 (6)
Br1i—Cd1—Br2ii94.999 (14)C4—C3—H3A109.4
Br1—Cd1—Br2iii94.999 (14)C2—C3—H3A109.4
Br1i—Cd1—Br2iii85.001 (13)C4—C3—H3B109.4
Br2ii—Cd1—Br2iii180.00 (2)C2—C3—H3B109.4
Br1—Cd1—Br3iii94.292 (14)H3A—C3—H3B108.0
Br1i—Cd1—Br3iii85.708 (14)C4—C5—C6112.7 (6)
Br2ii—Cd1—Br3iii93.494 (15)C4—C5—H5A109.1
Br2iii—Cd1—Br3iii86.506 (15)C6—C5—H5A109.1
Br1—Cd1—Br3ii85.708 (14)C4—C5—H5B109.1
Br1i—Cd1—Br3ii94.292 (14)C6—C5—H5B109.1
Br2ii—Cd1—Br3ii86.506 (15)H5A—C5—H5B107.8
Br2iii—Cd1—Br3ii93.494 (14)C5—C4—C3114.5 (7)
Br3iii—Cd1—Br3ii180.000 (19)C5—C4—H4A108.6
Br1—Cd1—Cd2iii128.047 (9)C3—C4—H4A108.6
Br1i—Cd1—Cd2iii51.953 (9)C5—C4—H4B108.6
Br2ii—Cd1—Cd2iii128.893 (9)C3—C4—H4B108.6
Br2iii—Cd1—Cd2iii51.107 (9)H4A—C4—H4B107.6
Br3iii—Cd1—Cd2iii52.270 (11)Cd1—Br1—Cd276.973 (13)
Br3ii—Cd1—Cd2iii127.730 (11)Cd2—Br2—Cd1iv77.024 (12)
Br1—Cd1—Cd251.953 (9)Cd2—Br3—Cd1iv75.047 (12)
Br1i—Cd1—Cd2128.047 (9)Br2—Cd2—Br2ii180.00 (3)
Br2ii—Cd1—Cd251.107 (9)Br2—Cd2—Br1ii84.915 (14)
Br2iii—Cd1—Cd2128.893 (9)Br2ii—Cd2—Br1ii95.085 (14)
Br3iii—Cd1—Cd2127.730 (11)Br2—Cd2—Br195.085 (14)
Br3ii—Cd1—Cd252.270 (11)Br2ii—Cd2—Br184.915 (14)
Cd2iii—Cd1—Cd2180.0Br1ii—Cd2—Br1180.000 (12)
C1—N1—H1A109.5Br2—Cd2—Br387.375 (14)
C1—N1—H1B109.5Br2ii—Cd2—Br392.625 (14)
H1A—N1—H1B109.5Br1ii—Cd2—Br385.376 (13)
C1—N1—H1C109.5Br1—Cd2—Br394.624 (13)
H1A—N1—H1C109.5Br2—Cd2—Br3ii92.625 (14)
H1B—N1—H1C109.5Br2ii—Cd2—Br3ii87.375 (14)
C6—C1—C2112.2 (5)Br1ii—Cd2—Br3ii94.624 (13)
C6—C1—N1110.4 (5)Br1—Cd2—Br3ii85.376 (13)
C2—C1—N1111.1 (5)Br3—Cd2—Br3ii180.00 (3)
C6—C1—H1107.7Br2—Cd2—Cd1128.131 (10)
C2—C1—H1107.7Br2ii—Cd2—Cd151.869 (10)
N1—C1—H1107.7Br1ii—Cd2—Cd1128.926 (9)
C1—C2—C3112.8 (6)Br1—Cd2—Cd151.074 (9)
C1—C2—H2A109.0Br3—Cd2—Cd1127.318 (10)
C3—C2—H2A109.0Br3ii—Cd2—Cd152.683 (10)
C1—C2—H2B109.0Br2—Cd2—Cd1iv51.869 (10)
C3—C2—H2B109.0Br2ii—Cd2—Cd1iv128.131 (10)
H2A—C2—H2B107.8Br1ii—Cd2—Cd1iv51.074 (9)
C1—C6—C5112.4 (6)Br1—Cd2—Cd1iv128.926 (9)
C1—C6—H6A109.1Br3—Cd2—Cd1iv52.682 (10)
C5—C6—H6A109.1Br3ii—Cd2—Cd1iv127.317 (10)
C1—C6—H6B109.1Cd1—Cd2—Cd1iv180.0
C5—C6—H6B109.1
C6—C1—C2—C352.6 (8)Br1—Cd1—Cd2—Br2ii119.285 (17)
N1—C1—C2—C3176.7 (6)Br1i—Cd1—Cd2—Br2ii60.715 (17)
C2—C1—C6—C552.6 (8)Br2iii—Cd1—Cd2—Br2ii180.0
N1—C1—C6—C5177.1 (6)Br3iii—Cd1—Cd2—Br2ii58.321 (19)
C1—C2—C3—C449.7 (9)Br3ii—Cd1—Cd2—Br2ii121.679 (19)
C1—C6—C5—C452.2 (9)Cd2iii—Cd1—Cd2—Br2ii0.0
C6—C5—C4—C350.9 (10)Br1—Cd1—Cd2—Br1ii180.0
C2—C3—C4—C549.9 (10)Br1i—Cd1—Cd2—Br1ii0.0
Br1i—Cd1—Br1—Cd2117 (100)Br2ii—Cd1—Cd2—Br1ii60.715 (17)
Br2ii—Cd1—Br1—Cd242.956 (12)Br2iii—Cd1—Cd2—Br1ii119.285 (17)
Br2iii—Cd1—Br1—Cd2137.044 (12)Br3iii—Cd1—Cd2—Br1ii119.036 (17)
Br3iii—Cd1—Br1—Cd2136.097 (12)Br3ii—Cd1—Cd2—Br1ii60.964 (17)
Br3ii—Cd1—Br1—Cd243.903 (12)Cd2iii—Cd1—Cd2—Br1ii0.0
Cd2iii—Cd1—Br1—Cd2180.0Br1i—Cd1—Cd2—Br1180.0
Cd1iv—Br2—Cd2—Br2ii144 (100)Br2ii—Cd1—Cd2—Br1119.285 (17)
Cd1iv—Br2—Cd2—Br1ii42.938 (12)Br2iii—Cd1—Cd2—Br160.715 (17)
Cd1iv—Br2—Cd2—Br1137.062 (12)Br3iii—Cd1—Cd2—Br160.964 (17)
Cd1iv—Br2—Cd2—Br342.649 (13)Br3ii—Cd1—Cd2—Br1119.036 (17)
Cd1iv—Br2—Cd2—Br3ii137.351 (13)Cd2iii—Cd1—Cd2—Br10.0
Cd1iv—Br2—Cd2—Cd1180.0Br1—Cd1—Cd2—Br360.964 (17)
Cd1—Br1—Cd2—Br2136.466 (12)Br1i—Cd1—Cd2—Br3119.036 (17)
Cd1—Br1—Cd2—Br2ii43.534 (12)Br2ii—Cd1—Cd2—Br358.321 (19)
Cd1—Br1—Cd2—Br1ii63 (100)Br2iii—Cd1—Cd2—Br3121.679 (19)
Cd1—Br1—Cd2—Br3135.765 (12)Br3iii—Cd1—Cd2—Br30.0
Cd1—Br1—Cd2—Br3ii44.235 (12)Br3ii—Cd1—Cd2—Br3180.0
Cd1—Br1—Cd2—Cd1iv180.0Cd2iii—Cd1—Cd2—Br30.0
Cd1iv—Br3—Cd2—Br242.075 (13)Br1—Cd1—Cd2—Br3ii119.036 (17)
Cd1iv—Br3—Cd2—Br2ii137.925 (13)Br1i—Cd1—Cd2—Br3ii60.964 (17)
Cd1iv—Br3—Cd2—Br1ii43.031 (11)Br2ii—Cd1—Cd2—Br3ii121.679 (19)
Cd1iv—Br3—Cd2—Br1136.969 (11)Br2iii—Cd1—Cd2—Br3ii58.321 (19)
Cd1iv—Br3—Cd2—Br3ii72 (100)Br3iii—Cd1—Cd2—Br3ii180.0
Cd1iv—Br3—Cd2—Cd1180.0Cd2iii—Cd1—Cd2—Br3ii0.0
Br1—Cd1—Cd2—Br260.715 (17)Br1—Cd1—Cd2—Cd1iv0.0
Br1i—Cd1—Cd2—Br2119.285 (17)Br1i—Cd1—Cd2—Cd1iv0.0
Br2ii—Cd1—Cd2—Br2180.0Br2ii—Cd1—Cd2—Cd1iv0.0
Br2iii—Cd1—Cd2—Br20.0Br2iii—Cd1—Cd2—Cd1iv0.0
Br3iii—Cd1—Cd2—Br2121.679 (19)Br3iii—Cd1—Cd2—Cd1iv0.0
Br3ii—Cd1—Cd2—Br258.321 (19)Br3ii—Cd1—Cd2—Cd1iv0.0
Cd2iii—Cd1—Cd2—Br20.0Cd2iii—Cd1—Cd2—Cd1iv0.0
Symmetry codes: (i) x, y, z; (ii) x1, y, z; (iii) x+1, y, z; (iv) x1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1A···Br30.892.753.462 (5)138
N1—H1B···Br1v0.892.553.437 (4)179
N1—H1C···Br2ii0.892.903.620 (5)139
Symmetry codes: (ii) x1, y, z; (v) x, y, z+1.
 

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