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The trigonal compound, (Et
2NH
2)
3[Cd
2Br
7], contains Cd
II species with both tetrahedral and octahedral coordination. The [CdBr
4]
2- species exist as isolated anions, stabilized by hydrogen bonding from the diethylammonium cations. The octahedral species share faces, forming [CdBr
3]
chains parallel to the trigonal axis.
Supporting information
CCDC reference: 177180
Key indicators
- Single-crystal X-ray study
- T = 297 K
- Mean (C-C) = 0.018 Å
- R factor = 0.039
- wR factor = 0.082
- Data-to-parameter ratio = 22.3
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry
Alert Level C:
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 7
CD3 -CD2 -CD3 -BR3 149.90 0.02 1.556 1.555 1.555 5.565
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 13
CD3 -CD2 -CD3 -BR3 -30.10 0.02 1.556 1.555 1.555 2.765
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 20
CD3 -CD2 -CD3 -BR3 29.90 0.02 1.556 1.555 1.555 6.655
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 26
CD3 -CD2 -CD3 -BR3 89.90 0.02 1.556 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 33
CD3 -CD2 -CD3 -BR3 -90.10 0.02 1.556 1.555 1.555 4.775
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 39
CD3 -CD2 -CD3 -BR3 -150.10 0.02 1.556 1.555 1.555 3.675
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 40
BR3 -CD2 -CD3 -CD2 0.00 0.00 1.555 1.555 1.555 1.554
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 41
BR3 -CD2 -CD3 -CD2 0.00 0.00 4.776 1.555 1.555 1.554
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 42
BR3 -CD2 -CD3 -CD2 0.00 0.00 6.656 1.555 1.555 1.554
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 43
BR3 -CD2 -CD3 -CD2 0.00 0.00 2.765 1.555 1.555 1.554
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 44
BR3 -CD2 -CD3 -CD2 0.00 0.00 5.566 1.555 1.555 1.554
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 45
BR3 -CD2 -CD3 -CD2 0.00 0.00 3.675 1.555 1.555 1.554
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 46
CD3 -CD2 -CD3 -CD2 0.00 0.00 1.556 1.555 1.555 1.554
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 50
BR3 -CD3 -BR3 -CD2 -79.00100.00 4.775 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 53
BR3 -CD2 -BR3 -CD3 79.00100.00 4.776 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc -136.50(3), Rep -136.49(1) .... 3.00 s.u-Ratio
BR3 -CD3 -BR3 -CD2 5.565 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc 43.50(3), Rep 43.51(1) .... 3.00 s.u-Ratio
BR3 -CD3 -BR3 -CD2 2.765 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc 136.50(3), Rep 136.49(1) .... 3.00 s.u-Ratio
BR3 -CD3 -BR3 -CD2 6.655 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc -43.50(3), Rep -43.51(1) .... 3.00 s.u-Ratio
BR3 -CD3 -BR3 -CD2 3.675 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc -136.52(3), Rep -136.52(1) .... 3.00 s.u-Ratio
BR3 -CD2 -BR3 -CD3 6.656 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc -43.48(3), Rep -43.48(1) .... 3.00 s.u-Ratio
BR3 -CD2 -BR3 -CD3 2.765 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc 136.52(3), Rep 136.52(1) .... 3.00 s.u-Ratio
BR3 -CD2 -BR3 -CD3 5.566 1.555 1.555 1.555
PLAT_733 Alert C Torsion Calc 43.48(3), Rep 43.48(1) .... 3.00 s.u-Ratio
BR3 -CD2 -BR3 -CD3 3.675 1.555 1.555 1.555
PLAT_743 Alert C Torsion Calc 60.00(4), Rep 60.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 1.555 1.555 1.555 5.565
PLAT_743 Alert C Torsion Calc -120.00(4), Rep -120.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 4.776 1.555 1.555 5.565
PLAT_743 Alert C Torsion Calc 120.00(4), Rep 120.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 6.656 1.555 1.555 5.565
PLAT_743 Alert C Torsion Calc 0.00(6), Rep 0.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 5.566 1.555 1.555 5.565
PLAT_743 Alert C Torsion Calc -60.00(4), Rep -60.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 3.675 1.555 1.555 5.565
PLAT_743 Alert C Torsion Calc -120.00(4), Rep -120.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 1.555 1.555 1.555 2.765
PLAT_743 Alert C Torsion Calc 60.00(4), Rep 60.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 4.776 1.555 1.555 2.765
PLAT_743 Alert C Torsion Calc -60.00(4), Rep -60.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 6.656 1.555 1.555 2.765
PLAT_743 Alert C Torsion Calc 120.00(4), Rep 120.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 3.675 1.555 1.555 2.765
PLAT_743 Alert C Torsion Calc -60.00(4), Rep -60.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 1.555 1.555 1.555 6.655
PLAT_743 Alert C Torsion Calc 120.00(4), Rep 120.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 4.776 1.555 1.555 6.655
PLAT_743 Alert C Torsion Calc 60.00(4), Rep 60.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 2.765 1.555 1.555 6.655
PLAT_743 Alert C Torsion Calc -120.00(4), Rep -120.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 5.566 1.555 1.555 6.655
PLAT_743 Alert C Torsion Calc 60.00(4), Rep 60.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 6.656 1.555 1.555 1.555
PLAT_743 Alert C Torsion Calc 120.00(4), Rep 120.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 2.765 1.555 1.555 1.555
PLAT_743 Alert C Torsion Calc -60.00(4), Rep -60.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 5.566 1.555 1.555 1.555
PLAT_743 Alert C Torsion Calc -120.00(4), Rep -120.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 3.675 1.555 1.555 1.555
PLAT_743 Alert C Torsion Calc 0.00(5), Rep 0.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 4.776 1.555 1.555 4.775
PLAT_743 Alert C Torsion Calc -120.00(4), Rep -120.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 6.656 1.555 1.555 4.775
PLAT_743 Alert C Torsion Calc -60.00(4), Rep -60.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 2.765 1.555 1.555 4.775
PLAT_743 Alert C Torsion Calc 120.00(4), Rep 120.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 5.566 1.555 1.555 4.775
PLAT_743 Alert C Torsion Calc 60.00(4), Rep 60.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 3.675 1.555 1.555 4.775
PLAT_743 Alert C Torsion Calc 120.00(4), Rep 120.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 1.555 1.555 1.555 3.675
PLAT_743 Alert C Torsion Calc -60.00(4), Rep -60.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 4.776 1.555 1.555 3.675
PLAT_743 Alert C Torsion Calc -120.00(4), Rep -120.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 2.765 1.555 1.555 3.675
PLAT_743 Alert C Torsion Calc 60.00(4), Rep 60.00 .... Missing s.u.
BR3 -CD2 -CD3 -BR3 5.566 1.555 1.555 3.675
General Notes
FORMU_01 There is a discrepancy between the atom counts in the
_chemical_formula_sum and _chemical_formula_moiety. This is
usually due to the moiety formula being in the wrong format.
Atom count from _chemical_formula_sum: C12 H36 Br7 Cd2 N3
Atom count from _chemical_formula_moiety:C12 H33 Br7 Cd2 N3
ABSTM_02 When printed, the submitted absorption T values will be replaced
by the scaled T values. Since the ratio of scaled T's is
identical to the ratio of reported T values, the scaling does
not imply a change to the absorption corrections used in the
study.
Ratio of Tmax expected/reported 0.897
Tmax scaled 0.452 Tmin scaled 0.308
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
49 Alert Level C = Please check
Data collection: SMART (Bruker, 1997-1998); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 1999); program(s) used to solve structure: XS in SHELXTL (Bruker, 1998); program(s) used to refine structure: XL in SHELXTL; molecular graphics: XP in SHELXTL; software used to prepare material for publication: XCIF in SHELXTL.
Crystal data top
(C4H11N)3[Cd2Br7] | Dx = 2.350 Mg m−3 |
Mr = 1006.61 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, P3 | Cell parameters from 776 reflections |
a = 15.5665 (11) Å | θ = 2.6–18.6° |
c = 6.7777 (6) Å | µ = 11.33 mm−1 |
V = 1422.31 (19) Å3 | T = 297 K |
Z = 2 | Hexagon, colorless |
F(000) = 940 | 0.12 × 0.09 × 0.07 mm |
Data collection top
Siemens SMART 1K diffractometer | 1675 independent reflections |
Radiation source: normal-focus sealed tube | 1137 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.078 |
Detector resolution: 8.3 pixels mm-1 | θmax = 25.0°, θmin = 2.6° |
ω scans | h = −18→18 |
Absorption correction: empirical (using intensity measurements) (SADABS; Bruker, 1999) | k = −18→18 |
Tmin = 0.343, Tmax = 0.504 | l = −8→8 |
15545 measured reflections | |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.039 | H-atom parameters constrained |
wR(F2) = 0.082 | w = 1/[σ2(Fo2) + (0.0288P)2 + 3.3912P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max < 0.001 |
1675 reflections | Δρmax = 1.61 e Å−3 |
75 parameters | Δρmin = −0.58 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0027 (2) |
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 | x | y | z | Uiso*/Ueq | |
Cd1 | 0.6667 | 0.3333 | 0.15798 (16) | 0.0552 (3) | |
Cd2 | 1.0000 | 1.0000 | 0.5000 | 0.0466 (4) | |
Cd3 | 1.0000 | 1.0000 | 0.0000 | 0.0471 (4) | |
Br1 | 0.6667 | 0.3333 | −0.2297 (2) | 0.0654 (4) | |
Br2 | 0.72593 (8) | 0.51568 (6) | 0.25058 (14) | 0.0736 (3) | |
Br3 | 0.91830 (6) | 0.83611 (6) | 0.24983 (11) | 0.0500 (3) | |
N3 | 0.4059 (6) | 0.1582 (6) | 0.7506 (12) | 0.089 (2) | |
H3A | 0.4477 | 0.1856 | 0.6482 | 0.106* | |
H3B | 0.4418 | 0.1812 | 0.8619 | 0.106* | |
C4 | 0.3333 (7) | 0.1917 (8) | 0.7451 (15) | 0.091 (3) | |
H4A | 0.2875 | 0.1633 | 0.8548 | 0.109* | |
H4B | 0.2955 | 0.1701 | 0.6235 | 0.109* | |
C5 | 0.3868 (9) | 0.3031 (8) | 0.7579 (16) | 0.113 (4) | |
H5A | 0.3394 | 0.3255 | 0.7543 | 0.169* | |
H5B | 0.4315 | 0.3309 | 0.6484 | 0.169* | |
H5C | 0.4235 | 0.3241 | 0.8790 | 0.169* | |
C2 | 0.3650 (8) | 0.0514 (8) | 0.7430 (16) | 0.098 (4) | |
H2A | 0.3207 | 0.0208 | 0.8541 | 0.118* | |
H2B | 0.3266 | 0.0255 | 0.6229 | 0.118* | |
C1 | 0.4427 (9) | 0.0259 (8) | 0.7482 (16) | 0.106 (4) | |
H1A | 0.4135 | −0.0449 | 0.7430 | 0.159* | |
H1B | 0.4800 | 0.0506 | 0.8679 | 0.159* | |
H1C | 0.4859 | 0.0553 | 0.6370 | 0.159* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.0483 (4) | 0.0483 (4) | 0.0688 (7) | 0.0242 (2) | 0.000 | 0.000 |
Cd2 | 0.0547 (6) | 0.0547 (6) | 0.0306 (7) | 0.0273 (3) | 0.000 | 0.000 |
Cd3 | 0.0544 (6) | 0.0544 (6) | 0.0324 (7) | 0.0272 (3) | 0.000 | 0.000 |
Br1 | 0.0676 (7) | 0.0676 (7) | 0.0611 (9) | 0.0338 (3) | 0.000 | 0.000 |
Br2 | 0.0989 (8) | 0.0522 (6) | 0.0695 (6) | 0.0375 (5) | −0.0004 (5) | −0.0042 (4) |
Br3 | 0.0602 (5) | 0.0444 (5) | 0.0417 (4) | 0.0233 (4) | 0.0002 (4) | 0.0004 (3) |
N3 | 0.087 (6) | 0.100 (7) | 0.082 (6) | 0.049 (6) | −0.002 (5) | −0.007 (5) |
C4 | 0.072 (7) | 0.125 (10) | 0.093 (8) | 0.062 (8) | −0.003 (6) | −0.001 (7) |
C5 | 0.147 (11) | 0.096 (9) | 0.124 (10) | 0.082 (9) | −0.026 (8) | −0.020 (7) |
C2 | 0.099 (9) | 0.070 (8) | 0.115 (9) | 0.036 (7) | −0.013 (7) | −0.021 (6) |
C1 | 0.126 (10) | 0.091 (8) | 0.109 (9) | 0.060 (8) | 0.003 (8) | 0.014 (7) |
Geometric parameters (Å, º) top
Cd1—Br2i | 2.5853 (9) | Cd3—Cd2xii | 3.3888 (3) |
Cd1—Br2ii | 2.5853 (9) | N3—C2 | 1.453 (11) |
Cd1—Br2 | 2.5853 (9) | N3—C4 | 1.465 (11) |
Cd1—Br1 | 2.6279 (19) | N3—H3A | 0.9000 |
Cd2—Br3 | 2.7850 (8) | N3—H3B | 0.9000 |
Cd2—Br3iii | 2.7850 (8) | C4—C5 | 1.504 (14) |
Cd2—Br3iv | 2.7850 (8) | C4—H4A | 0.9700 |
Cd2—Br3v | 2.7850 (8) | C4—H4B | 0.9700 |
Cd2—Br3vi | 2.7850 (8) | C5—H5A | 0.9600 |
Cd2—Br3vii | 2.7850 (8) | C5—H5B | 0.9600 |
Cd2—Cd3viii | 3.3888 (3) | C5—H5C | 0.9600 |
Cd2—Cd3 | 3.3888 (3) | C2—C1 | 1.449 (13) |
Cd3—Br3ix | 2.7836 (8) | C2—H2A | 0.9700 |
Cd3—Br3v | 2.7836 (8) | C2—H2B | 0.9700 |
Cd3—Br3x | 2.7836 (8) | C1—H1A | 0.9600 |
Cd3—Br3 | 2.7836 (8) | C1—H1B | 0.9600 |
Cd3—Br3xi | 2.7836 (8) | C1—H1C | 0.9600 |
Cd3—Br3vii | 2.7836 (8) | | |
| | | |
Br2i—Cd1—Br2ii | 114.31 (2) | Br3—Cd3—Br3vii | 86.84 (2) |
Br2i—Cd1—Br2 | 114.31 (2) | Br3xi—Cd3—Br3vii | 93.16 (2) |
Br2ii—Cd1—Br2 | 114.31 (2) | Br3ix—Cd3—Cd2 | 127.467 (16) |
Br2i—Cd1—Br1 | 104.05 (3) | Br3v—Cd3—Cd2 | 52.533 (16) |
Br2ii—Cd1—Br1 | 104.05 (3) | Br3x—Cd3—Cd2 | 127.467 (16) |
Br2—Cd1—Br1 | 104.05 (3) | Br3—Cd3—Cd2 | 52.533 (16) |
Br3—Cd2—Br3iii | 180.0 | Br3xi—Cd3—Cd2 | 127.467 (15) |
Br3—Cd2—Br3iv | 93.21 (2) | Br3vii—Cd3—Cd2 | 52.533 (16) |
Br3iii—Cd2—Br3iv | 86.79 (2) | Br3ix—Cd3—Cd2xii | 52.533 (16) |
Br3—Cd2—Br3v | 86.79 (2) | Br3v—Cd3—Cd2xii | 127.467 (16) |
Br3iii—Cd2—Br3v | 93.21 (2) | Br3x—Cd3—Cd2xii | 52.533 (16) |
Br3iv—Cd2—Br3v | 93.21 (2) | Br3—Cd3—Cd2xii | 127.467 (16) |
Br3—Cd2—Br3vi | 93.21 (2) | Br3xi—Cd3—Cd2xii | 52.533 (15) |
Br3iii—Cd2—Br3vi | 86.79 (2) | Br3vii—Cd3—Cd2xii | 127.467 (16) |
Br3iv—Cd2—Br3vi | 86.79 (2) | Cd2—Cd3—Cd2xii | 180.0 |
Br3v—Cd2—Br3vi | 180.0 | Cd3—Br3—Cd2 | 74.97 (2) |
Br3—Cd2—Br3vii | 86.79 (2) | C2—N3—C4 | 115.6 (9) |
Br3iii—Cd2—Br3vii | 93.21 (2) | C2—N3—H3A | 108.4 |
Br3iv—Cd2—Br3vii | 180.0 | C4—N3—H3A | 108.4 |
Br3v—Cd2—Br3vii | 86.79 (2) | C2—N3—H3B | 108.4 |
Br3vi—Cd2—Br3vii | 93.21 (2) | C4—N3—H3B | 108.4 |
Br3—Cd2—Cd3viii | 127.505 (16) | H3A—N3—H3B | 107.4 |
Br3iii—Cd2—Cd3viii | 52.495 (16) | N3—C4—C5 | 109.2 (9) |
Br3iv—Cd2—Cd3viii | 52.495 (16) | N3—C4—H4A | 109.8 |
Br3v—Cd2—Cd3viii | 127.505 (16) | C5—C4—H4A | 109.8 |
Br3vi—Cd2—Cd3viii | 52.495 (16) | N3—C4—H4B | 109.8 |
Br3vii—Cd2—Cd3viii | 127.505 (16) | C5—C4—H4B | 109.8 |
Br3—Cd2—Cd3 | 52.495 (16) | H4A—C4—H4B | 108.3 |
Br3iii—Cd2—Cd3 | 127.505 (16) | C4—C5—H5A | 109.5 |
Br3iv—Cd2—Cd3 | 127.505 (16) | C4—C5—H5B | 109.5 |
Br3v—Cd2—Cd3 | 52.495 (16) | H5A—C5—H5B | 109.5 |
Br3vi—Cd2—Cd3 | 127.505 (16) | C4—C5—H5C | 109.5 |
Br3vii—Cd2—Cd3 | 52.495 (16) | H5A—C5—H5C | 109.5 |
Cd3viii—Cd2—Cd3 | 180.0 | H5B—C5—H5C | 109.5 |
Br3ix—Cd3—Br3v | 180.0 | C1—C2—N3 | 111.3 (9) |
Br3ix—Cd3—Br3x | 86.84 (2) | C1—C2—H2A | 109.4 |
Br3v—Cd3—Br3x | 93.16 (2) | N3—C2—H2A | 109.4 |
Br3ix—Cd3—Br3 | 93.16 (2) | C1—C2—H2B | 109.4 |
Br3v—Cd3—Br3 | 86.84 (2) | N3—C2—H2B | 109.4 |
Br3x—Cd3—Br3 | 93.16 (2) | H2A—C2—H2B | 108.0 |
Br3ix—Cd3—Br3xi | 86.84 (2) | C2—C1—H1A | 109.5 |
Br3v—Cd3—Br3xi | 93.16 (2) | C2—C1—H1B | 109.5 |
Br3x—Cd3—Br3xi | 86.84 (2) | H1A—C1—H1B | 109.5 |
Br3—Cd3—Br3xi | 180.0 | C2—C1—H1C | 109.5 |
Br3ix—Cd3—Br3vii | 93.16 (2) | H1A—C1—H1C | 109.5 |
Br3v—Cd3—Br3vii | 86.84 (2) | H1B—C1—H1C | 109.5 |
Br3x—Cd3—Br3vii | 180.0 | | |
| | | |
Br3—Cd2—Cd3—Br3ix | 60.0 | Br3vi—Cd2—Cd3—Br3xi | 120.0 |
Br3iii—Cd2—Cd3—Br3ix | −120.0 | Br3vii—Cd2—Cd3—Br3xi | 60.0 |
Br3iv—Cd2—Cd3—Br3ix | 120.0 | Cd3viii—Cd2—Cd3—Br3xi | −90.10 (2) |
Br3v—Cd2—Cd3—Br3ix | 180.0 | Br3—Cd2—Cd3—Br3vii | 120.0 |
Br3vi—Cd2—Cd3—Br3ix | 0.0 | Br3iii—Cd2—Cd3—Br3vii | −60.0 |
Br3vii—Cd2—Cd3—Br3ix | −60.0 | Br3iv—Cd2—Cd3—Br3vii | 180.0 |
Cd3viii—Cd2—Cd3—Br3ix | 149.90 (2) | Br3v—Cd2—Cd3—Br3vii | −120.0 |
Br3—Cd2—Cd3—Br3v | −120.0 | Br3vi—Cd2—Cd3—Br3vii | 60.0 |
Br3iii—Cd2—Cd3—Br3v | 60.0 | Cd3viii—Cd2—Cd3—Br3vii | −150.10 (2) |
Br3iv—Cd2—Cd3—Br3v | −60.0 | Br3—Cd2—Cd3—Cd2xii | 0.0 |
Br3vi—Cd2—Cd3—Br3v | 180.0 | Br3iii—Cd2—Cd3—Cd2xii | 0.0 |
Br3vii—Cd2—Cd3—Br3v | 120.0 | Br3iv—Cd2—Cd3—Cd2xii | 0.0 |
Cd3viii—Cd2—Cd3—Br3v | −30.10 (2) | Br3v—Cd2—Cd3—Cd2xii | 0.0 |
Br3—Cd2—Cd3—Br3x | −60.0 | Br3vi—Cd2—Cd3—Cd2xii | 0.0 |
Br3iii—Cd2—Cd3—Br3x | 120.0 | Br3vii—Cd2—Cd3—Cd2xii | 0.0 |
Br3iv—Cd2—Cd3—Br3x | 0.0 | Cd3viii—Cd2—Cd3—Cd2xii | 0.0 |
Br3v—Cd2—Cd3—Br3x | 60.0 | Br3ix—Cd3—Br3—Cd2 | −136.495 (10) |
Br3vi—Cd2—Cd3—Br3x | −120.0 | Br3v—Cd3—Br3—Cd2 | 43.505 (10) |
Br3vii—Cd2—Cd3—Br3x | 180.0 | Br3x—Cd3—Br3—Cd2 | 136.495 (10) |
Cd3viii—Cd2—Cd3—Br3x | 29.90 (2) | Br3xi—Cd3—Br3—Cd2 | −79 (100) |
Br3iii—Cd2—Cd3—Br3 | 180.0 | Br3vii—Cd3—Br3—Cd2 | −43.505 (10) |
Br3iv—Cd2—Cd3—Br3 | 60.0 | Cd2xii—Cd3—Br3—Cd2 | 180.0 |
Br3v—Cd2—Cd3—Br3 | 120.0 | Br3iii—Cd2—Br3—Cd3 | 79 (100) |
Br3vi—Cd2—Cd3—Br3 | −60.0 | Br3iv—Cd2—Br3—Cd3 | −136.520 (10) |
Br3vii—Cd2—Cd3—Br3 | −120.0 | Br3v—Cd2—Br3—Cd3 | −43.480 (10) |
Cd3viii—Cd2—Cd3—Br3 | 89.90 (2) | Br3vi—Cd2—Br3—Cd3 | 136.520 (10) |
Br3—Cd2—Cd3—Br3xi | 180.0 | Br3vii—Cd2—Br3—Cd3 | 43.480 (10) |
Br3iii—Cd2—Cd3—Br3xi | 0.0 | Cd3viii—Cd2—Br3—Cd3 | 180.0 |
Br3iv—Cd2—Cd3—Br3xi | −120.0 | C2—N3—C4—C5 | 179.0 (9) |
Br3v—Cd2—Cd3—Br3xi | −60.0 | C4—N3—C2—C1 | 179.7 (9) |
Symmetry codes: (i) −x+y+1, −x+1, z; (ii) −y+1, x−y, z; (iii) −x+2, −y+2, −z+1; (iv) x−y+1, x, −z+1; (v) −y+2, x−y+1, z; (vi) y, −x+y+1, −z+1; (vii) −x+y+1, −x+2, z; (viii) x, y, z+1; (ix) y, −x+y+1, −z; (x) x−y+1, x, −z; (xi) −x+2, −y+2, −z; (xii) x, y, z−1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N3—H3A···Br2ii | 0.90 | 2.74 | 3.556 (8) | 151 |
N3—H3B···Br2xiii | 0.90 | 2.70 | 3.555 (8) | 160 |
Symmetry codes: (ii) −y+1, x−y, z; (xiii) −y+1, x−y, z+1. |
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