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The discovery of polypyrazolylborate ligands allowed the development of various chemical fields and these ligands are an alternative to cyclo­penta­dienyl, because both ligands have the same charge and donate the same number of electrons, as well as adopting the same facial geometry. Easy control of the bulkiness of polypyrazolylborate ligands is possible by modification of the substituents in the 3- and 5-positions of the pyrazolyl rings. The title complex, bis­[tetra­kis­(3-methyl-1H-pyrazol-1-yl)borato]samarium(II), [Sm(C16H20BN8)2], was synthesized from the reaction of SmI2 with potassium tetra­kis­(3-methyl-1H-pyrazol-1-yl)borate, denoted K[B(3-Mepz)4], in tetra­hydro­furan. The X-ray structure analysis revealed an unusual side-on coordination mode of a 3-methyl­pyrazolyl group through an N=N group in the B(3-Mepz)4 ligand. The distortion is defined by the B-N-N-Sm torsion angle [85.5 (4)°]. This is in contrast to the structure of the similar divalent samarium complex [Sm(Tp^{{\rm Me}_2})2] [Tp^{{\rm Me}_2} is tris­(3,5-di­methyl­pyrazol-1-yl)borate], which displays normal [kappa]3-bonding modes of the Tp^{{\rm Me}_2} ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229616011578/yp3122sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229616011578/yp3122Isup2.hkl
Contains datablock I

CCDC reference: 1493971

Computing details top

Data collection: D*TREK (Rigaku, 2014); cell refinement: D*TREK (Rigaku, 2014); data reduction: D*TREK (Rigaku, 2014); program(s) used to solve structure: SIR2004 (Burla et al., 2005); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: CrystalStructure (Rigaku, 2016); software used to prepare material for publication: CrystalStructure (Rigaku, 2016).

Bis[tetrakis(3-methyl-1H-pyrazol-1-yl)borato]samarium(II) top
Crystal data top
[Sm(C16H20BN8)2]F(000) = 1664.00
Mr = 820.80Dx = 1.505 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71069 Å
a = 11.2742 (10) ÅCell parameters from 17171 reflections
b = 22.304 (3) Åθ = 3.0–27.6°
c = 14.4624 (3) ŵ = 1.67 mm1
β = 95.3065 (6)°T = 293 K
V = 3621.2 (6) Å3Block, dark-green
Z = 40.60 × 0.50 × 0.30 mm
Data collection top
Rigaku Quantum
diffractometer
5131 reflections with F2 > 2.0σ(F2)
Detector resolution: 10.000 pixels mm-1Rint = 0.029
ω scansθmax = 25.0°, θmin = 3.0°
Absorption correction: multi-scan
(REQAB; Rigaku, 1998)
h = 1313
Tmin = 0.391, Tmax = 0.605k = 2526
26604 measured reflectionsl = 1717
6237 independent reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.051Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.116H-atom parameters constrained
S = 1.14 w = 1/[σ2(Fo2) + (0.0391P)2 + 12.5843P]
where P = (Fo2 + 2Fc2)/3
6237 reflections(Δ/σ)max < 0.001
468 parametersΔρmax = 3.07 e Å3
0 restraintsΔρmin = 1.41 e Å3
Primary atom site location: structure-invariant direct methods
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. Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 sigma(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Sm10.74099 (2)0.00402 (2)0.26183 (2)0.03783 (12)
N10.6111 (4)0.0883 (2)0.1460 (3)0.0429 (11)
N20.7113 (4)0.12031 (19)0.1689 (3)0.0363 (9)
N30.9218 (4)0.08012 (19)0.2706 (3)0.0391 (10)
N40.9317 (4)0.11596 (18)0.1943 (3)0.0335 (9)
N50.8174 (4)0.00323 (18)0.0965 (3)0.0386 (10)
N60.8268 (3)0.05977 (18)0.0582 (3)0.0323 (9)
N70.9275 (4)0.1858 (2)0.0100 (3)0.0487 (12)
N80.8294 (4)0.17157 (18)0.0547 (3)0.0387 (10)
N90.8460 (4)0.09306 (19)0.3259 (3)0.0398 (10)
N100.7864 (4)0.13287 (17)0.3770 (3)0.0318 (9)
N110.5904 (4)0.08526 (18)0.2444 (3)0.0367 (10)
N120.5660 (4)0.11727 (17)0.3217 (3)0.0316 (9)
N130.6910 (4)0.01137 (18)0.4323 (3)0.0374 (9)
N140.6561 (4)0.06526 (18)0.4672 (3)0.0329 (9)
N150.6637 (4)0.18440 (19)0.5557 (3)0.0415 (10)
N160.6282 (4)0.17856 (17)0.4624 (3)0.0345 (9)
C10.4060 (6)0.0852 (4)0.1895 (6)0.080 (2)
H1A0.38870.06820.12880.096*
H1B0.39840.05480.23560.096*
H1C0.35100.11710.19810.096*
C20.5294 (5)0.1091 (3)0.1987 (4)0.0448 (13)
C30.5764 (6)0.1550 (4)0.2550 (5)0.071 (2)
H30.53780.17730.29740.086*
C40.6914 (6)0.1603 (3)0.2349 (5)0.0650 (19)
H40.74690.18720.26240.078*
C51.0410 (6)0.0540 (3)0.4146 (4)0.0624 (17)
H5A1.03710.08290.46340.075*
H5B0.97880.02490.41810.075*
H5C1.11700.03430.42130.075*
C61.0255 (5)0.0847 (2)0.3237 (4)0.0413 (12)
C71.1016 (5)0.1229 (3)0.2814 (4)0.0448 (13)
H71.17870.13370.30380.054*
C81.0410 (5)0.1414 (2)0.2008 (4)0.0399 (12)
H81.06980.16720.15750.048*
C90.8216 (7)0.1009 (3)0.0477 (5)0.0656 (18)
H9A0.82480.10830.11330.079*
H9B0.74840.11660.01800.079*
H9C0.88770.12020.02280.079*
C100.8273 (5)0.0351 (2)0.0307 (4)0.0417 (12)
C110.8451 (5)0.0062 (3)0.0526 (4)0.0444 (13)
H110.85630.02370.10960.053*
C120.8426 (5)0.0530 (3)0.0319 (4)0.0468 (14)
H120.85060.08410.07370.056*
C130.9776 (8)0.2540 (3)0.1129 (5)0.078 (2)
H13A1.05730.24250.09080.094*
H13B0.95940.23940.17500.094*
H13C0.97130.29690.11260.094*
C140.8923 (7)0.2280 (2)0.0513 (4)0.0541 (16)
C150.7739 (7)0.2410 (3)0.0458 (5)0.070 (2)
H150.72860.26930.08080.084*
C160.7356 (6)0.2043 (3)0.0213 (5)0.0599 (17)
H160.65900.20250.04010.072*
C171.0420 (6)0.0855 (3)0.2649 (5)0.0682 (19)
H17A1.00310.05520.22600.082*
H17B1.10150.06730.30770.082*
H17C1.07910.11410.22710.082*
C180.9522 (5)0.1167 (3)0.3177 (4)0.0454 (13)
C190.9640 (5)0.1716 (3)0.3624 (5)0.0548 (15)
H191.02950.19710.36630.066*
C200.8582 (5)0.1800 (2)0.3995 (4)0.0461 (13)
H200.83880.21290.43460.055*
C210.4913 (6)0.0609 (3)0.0904 (4)0.0535 (15)
H21A0.55890.03490.08840.064*
H21B0.49420.09170.04420.064*
H21C0.41940.03800.07810.064*
C220.4934 (5)0.0888 (2)0.1840 (4)0.0382 (12)
C230.4054 (5)0.1223 (3)0.2215 (4)0.0460 (13)
H230.33000.13160.19360.055*
C240.4540 (5)0.1389 (2)0.3087 (4)0.0418 (12)
H240.41590.16120.35150.050*
C250.7131 (7)0.0931 (3)0.4839 (5)0.0618 (18)
H25A0.73550.09780.42180.074*
H25B0.64600.11840.49230.074*
H25C0.77870.10410.52760.074*
C260.6805 (5)0.0296 (2)0.4991 (4)0.0432 (13)
C270.6376 (5)0.0028 (2)0.5757 (3)0.0400 (12)
H270.62210.02130.63100.048*
C280.6228 (5)0.0560 (2)0.5533 (3)0.0395 (12)
H280.59420.08530.59130.047*
C290.6756 (7)0.2636 (3)0.6737 (4)0.067 (2)
H29A0.75070.28420.67810.080*
H29B0.68030.23010.71550.080*
H29C0.61440.29050.68980.080*
C300.6467 (5)0.2417 (2)0.5765 (4)0.0437 (13)
C310.6026 (6)0.2735 (2)0.4978 (4)0.0514 (15)
H310.58370.31410.49400.062*
C320.5930 (5)0.2328 (2)0.4280 (4)0.0455 (13)
H320.56660.24080.36640.055*
B10.8269 (5)0.1167 (3)0.1173 (4)0.0330 (12)
B20.6593 (5)0.1227 (2)0.4078 (4)0.0318 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sm10.04262 (17)0.03988 (17)0.03085 (17)0.00649 (12)0.00262 (11)0.01103 (11)
N10.040 (2)0.044 (2)0.046 (3)0.004 (2)0.013 (2)0.001 (2)
N20.035 (2)0.042 (2)0.032 (2)0.0026 (18)0.0047 (19)0.0006 (17)
N30.036 (2)0.043 (2)0.037 (2)0.0040 (18)0.004 (2)0.0096 (18)
N40.035 (2)0.035 (2)0.030 (2)0.0036 (17)0.0009 (18)0.0041 (16)
N50.044 (2)0.035 (2)0.039 (2)0.0049 (19)0.0118 (19)0.0022 (18)
N60.029 (2)0.039 (2)0.029 (2)0.0004 (17)0.0032 (17)0.0061 (17)
N70.054 (3)0.045 (3)0.048 (3)0.003 (2)0.010 (2)0.015 (2)
N80.041 (2)0.035 (2)0.041 (2)0.0012 (18)0.007 (2)0.0062 (18)
N90.038 (2)0.043 (2)0.040 (2)0.0053 (19)0.013 (2)0.0119 (19)
N100.036 (2)0.031 (2)0.028 (2)0.0027 (17)0.0060 (18)0.0052 (16)
N110.043 (2)0.035 (2)0.031 (2)0.0056 (18)0.004 (2)0.0045 (17)
N120.039 (2)0.030 (2)0.025 (2)0.0017 (17)0.0014 (18)0.0010 (15)
N130.046 (2)0.033 (2)0.034 (2)0.0053 (18)0.0051 (19)0.0066 (17)
N140.035 (2)0.034 (2)0.030 (2)0.0001 (17)0.0036 (18)0.0014 (16)
N150.060 (3)0.035 (2)0.030 (2)0.003 (2)0.005 (2)0.0088 (17)
N160.046 (2)0.030 (2)0.028 (2)0.0023 (18)0.0055 (19)0.0014 (16)
C10.051 (4)0.107 (6)0.088 (6)0.002 (4)0.032 (4)0.001 (5)
C20.040 (3)0.061 (4)0.034 (3)0.012 (3)0.010 (2)0.008 (2)
C30.053 (4)0.102 (6)0.060 (4)0.011 (4)0.014 (3)0.031 (4)
C40.050 (4)0.080 (5)0.065 (4)0.005 (3)0.007 (3)0.037 (4)
C50.059 (4)0.079 (5)0.046 (4)0.001 (3)0.011 (3)0.011 (3)
C60.041 (3)0.042 (3)0.039 (3)0.004 (2)0.004 (2)0.002 (2)
C70.033 (3)0.054 (3)0.046 (3)0.004 (2)0.002 (3)0.006 (3)
C80.037 (3)0.041 (3)0.043 (3)0.007 (2)0.009 (2)0.001 (2)
C90.078 (5)0.049 (4)0.072 (5)0.002 (3)0.014 (4)0.008 (3)
C100.033 (3)0.045 (3)0.047 (3)0.001 (2)0.006 (2)0.017 (2)
C110.045 (3)0.055 (3)0.035 (3)0.006 (3)0.009 (2)0.011 (2)
C120.047 (3)0.066 (4)0.028 (3)0.006 (3)0.007 (3)0.002 (2)
C130.106 (6)0.067 (5)0.063 (5)0.028 (4)0.017 (4)0.024 (4)
C140.085 (5)0.036 (3)0.041 (3)0.011 (3)0.010 (3)0.010 (2)
C150.083 (5)0.054 (4)0.072 (5)0.012 (4)0.001 (4)0.033 (3)
C160.056 (4)0.050 (3)0.073 (5)0.012 (3)0.009 (3)0.021 (3)
C170.053 (4)0.078 (5)0.077 (5)0.010 (3)0.022 (4)0.015 (4)
C180.041 (3)0.061 (4)0.034 (3)0.004 (3)0.004 (2)0.002 (2)
C190.047 (3)0.057 (4)0.061 (4)0.017 (3)0.009 (3)0.010 (3)
C200.047 (3)0.043 (3)0.048 (3)0.011 (2)0.004 (3)0.009 (2)
C210.066 (4)0.056 (4)0.035 (3)0.002 (3)0.011 (3)0.004 (2)
C220.040 (3)0.041 (3)0.031 (3)0.002 (2)0.009 (2)0.004 (2)
C230.034 (3)0.059 (3)0.043 (3)0.001 (2)0.011 (2)0.003 (3)
C240.036 (3)0.050 (3)0.039 (3)0.003 (2)0.002 (2)0.003 (2)
C250.089 (5)0.035 (3)0.064 (4)0.008 (3)0.021 (4)0.003 (3)
C260.049 (3)0.037 (3)0.044 (3)0.000 (2)0.000 (3)0.009 (2)
C270.058 (3)0.034 (3)0.029 (3)0.005 (2)0.008 (2)0.002 (2)
C280.057 (3)0.039 (3)0.025 (2)0.002 (2)0.012 (2)0.001 (2)
C290.106 (6)0.051 (4)0.046 (4)0.007 (4)0.021 (4)0.021 (3)
C300.057 (3)0.035 (3)0.041 (3)0.004 (2)0.015 (3)0.011 (2)
C310.064 (4)0.028 (3)0.063 (4)0.005 (2)0.008 (3)0.007 (2)
C320.057 (3)0.035 (3)0.045 (3)0.007 (2)0.002 (3)0.002 (2)
B10.028 (3)0.037 (3)0.034 (3)0.001 (2)0.001 (2)0.003 (2)
B20.034 (3)0.034 (3)0.027 (3)0.002 (2)0.001 (2)0.004 (2)
Geometric parameters (Å, º) top
Sm1—N12.835 (5)C6—C71.392 (8)
Sm1—N22.926 (4)C7—C81.360 (8)
Sm1—N32.647 (4)C7—H70.9300
Sm1—N52.616 (4)C8—H80.9300
Sm1—N92.597 (4)C9—C101.490 (8)
Sm1—N112.614 (4)C9—H9A0.9600
Sm1—N132.602 (4)C9—H9B0.9600
N1—N21.351 (6)C9—H9C0.9600
N3—N41.376 (6)C10—C111.398 (8)
N5—N61.385 (6)C11—C121.356 (8)
N7—N81.369 (6)C11—H110.9300
N9—N101.370 (6)C12—H120.9300
N11—N121.375 (6)C13—C141.489 (9)
N13—N141.375 (6)C13—H13A0.9600
N15—N161.378 (6)C13—H13B0.9600
N2—B11.563 (7)C13—H13C0.9600
N4—B11.547 (7)C14—C151.376 (10)
N6—B11.531 (7)C15—C161.370 (9)
N8—B11.525 (7)C15—H150.9300
N10—B21.557 (7)C16—H160.9300
N12—B21.559 (7)C17—C181.495 (9)
N14—B21.544 (7)C17—H17A0.9600
N16—B21.533 (6)C17—H17B0.9600
Sm1—B13.463 (6)C17—H17C0.9600
Sm1—B23.695 (6)C18—C191.386 (8)
N1—C21.332 (7)C19—C201.365 (8)
N2—C41.341 (7)C19—H190.9300
N3—C61.342 (7)C20—H200.9300
N4—C81.352 (6)C21—C221.489 (7)
N5—C101.291 (6)C21—H21A0.9600
N6—C121.339 (7)C21—H21B0.9600
N7—C141.328 (7)C21—H21C0.9600
N8—C161.338 (7)C22—C231.391 (8)
N9—C181.324 (7)C23—C241.378 (8)
N10—C201.349 (6)C23—H230.9300
N11—C221.338 (6)C24—H240.9300
N12—C241.348 (7)C25—C261.484 (8)
N13—C261.343 (7)C25—H25A0.9600
N14—C281.350 (6)C25—H25B0.9600
N15—C301.331 (7)C25—H25C0.9600
N16—C321.353 (7)C26—C271.386 (8)
C1—C21.484 (9)C27—C281.359 (7)
C1—H1A0.9600C27—H270.9300
C1—H1B0.9600C28—H280.9300
C1—H1C0.9600C29—C301.495 (8)
C2—C31.382 (9)C29—H29A0.9600
C3—C41.359 (9)C29—H29B0.9600
C3—H30.9300C29—H29C0.9600
C4—H40.9300C30—C311.393 (8)
C5—C61.478 (8)C31—C321.355 (8)
C5—H5A0.9600C31—H310.9300
C5—H5B0.9600C32—H320.9300
C5—H5C0.9600
N2—N1—Sm180.3 (3)H9A—C9—H9B109.5
N4—N3—Sm1117.0 (3)C10—C9—H9C109.5
N6—N5—Sm1113.8 (3)H9A—C9—H9C109.5
N10—N9—Sm1120.2 (3)H9B—C9—H9C109.5
N12—N11—Sm1119.6 (3)N5—C10—C11111.0 (5)
N14—N13—Sm1123.9 (3)N5—C10—C9121.5 (6)
N1—N2—B1124.8 (4)C11—C10—C9127.4 (5)
N3—N4—B1118.1 (4)C12—C11—C10104.5 (5)
N5—N6—B1121.8 (4)C12—C11—H11127.7
N7—N8—B1121.8 (4)C10—C11—H11127.7
N9—N10—B2124.8 (4)N6—C12—C11109.4 (5)
N11—N12—B2121.2 (4)N6—C12—H12125.3
N13—N14—B2119.9 (4)C11—C12—H12125.3
N15—N16—B2121.4 (4)C14—C13—H13A109.5
N9—Sm1—N1371.54 (13)C14—C13—H13B109.5
N9—Sm1—N1170.72 (14)H13A—C13—H13B109.5
N13—Sm1—N1178.18 (13)C14—C13—H13C109.5
N9—Sm1—N598.22 (13)H13A—C13—H13C109.5
N13—Sm1—N5169.68 (13)H13B—C13—H13C109.5
N11—Sm1—N599.95 (13)N7—C14—C15110.1 (5)
N9—Sm1—N3101.19 (13)N7—C14—C13120.4 (7)
N13—Sm1—N3105.80 (13)C15—C14—C13129.5 (6)
N11—Sm1—N3169.66 (14)C16—C15—C14106.6 (6)
N5—Sm1—N374.39 (14)C16—C15—H15126.7
N9—Sm1—N1163.25 (14)C14—C15—H15126.7
N13—Sm1—N1120.15 (13)N8—C16—C15106.9 (6)
N11—Sm1—N198.81 (13)N8—C16—H16126.5
N5—Sm1—N170.12 (13)C15—C16—H16126.5
N3—Sm1—N187.49 (13)C18—C17—H17A109.5
N9—Sm1—N2158.73 (12)C18—C17—H17B109.5
N13—Sm1—N2121.77 (12)H17A—C17—H17B109.5
N11—Sm1—N2125.83 (12)C18—C17—H17C109.5
N5—Sm1—N267.63 (12)H17A—C17—H17C109.5
N3—Sm1—N260.55 (12)H17B—C17—H17C109.5
N1—Sm1—N227.07 (12)N9—C18—C19111.0 (5)
C2—N1—N2106.4 (5)N9—C18—C17121.4 (5)
C2—N1—Sm1103.8 (3)C19—C18—C17127.5 (6)
C4—N2—N1109.6 (5)C20—C19—C18104.8 (5)
C4—N2—B1125.2 (5)C20—C19—H19127.6
C4—N2—Sm1106.4 (4)C18—C19—H19127.6
N1—N2—Sm172.7 (3)N10—C20—C19109.0 (5)
B1—N2—Sm196.2 (3)N10—C20—H20125.5
C6—N3—N4106.5 (4)C19—C20—H20125.5
C6—N3—Sm1134.6 (3)C22—C21—H21A109.5
C8—N4—N3109.2 (4)C22—C21—H21B109.5
C8—N4—B1132.5 (4)H21A—C21—H21B109.5
C10—N5—N6107.1 (4)C22—C21—H21C109.5
C10—N5—Sm1137.4 (4)H21A—C21—H21C109.5
C12—N6—N5108.0 (4)H21B—C21—H21C109.5
C12—N6—B1130.0 (4)N11—C22—C23110.3 (5)
C14—N7—N8105.9 (5)N11—C22—C21120.9 (5)
C16—N8—N7110.5 (5)C23—C22—C21128.9 (5)
C16—N8—B1126.5 (5)C24—C23—C22105.3 (5)
C18—N9—N10106.4 (4)C24—C23—H23127.4
C18—N9—Sm1133.3 (4)C22—C23—H23127.4
C20—N10—N9108.8 (4)N12—C24—C23108.6 (5)
C20—N10—B2126.4 (4)N12—C24—H24125.7
C22—N11—N12106.7 (4)C23—C24—H24125.7
C22—N11—Sm1126.4 (3)C26—C25—H25A109.5
C24—N12—N11109.1 (4)C26—C25—H25B109.5
C24—N12—B2129.6 (4)H25A—C25—H25B109.5
C26—N13—N14106.5 (4)C26—C25—H25C109.5
C26—N13—Sm1129.2 (3)H25A—C25—H25C109.5
C28—N14—N13108.6 (4)H25B—C25—H25C109.5
C28—N14—B2131.5 (4)N13—C26—C27110.0 (5)
C30—N15—N16106.1 (4)N13—C26—C25120.2 (5)
C32—N16—N15109.0 (4)C27—C26—C25129.8 (5)
C32—N16—B2127.6 (4)C28—C27—C26105.7 (4)
C2—C1—H1A109.5C28—C27—H27127.1
C2—C1—H1B109.5C26—C27—H27127.1
H1A—C1—H1B109.5N14—C28—C27109.2 (4)
C2—C1—H1C109.5N14—C28—H28125.4
H1A—C1—H1C109.5C27—C28—H28125.4
H1B—C1—H1C109.5C30—C29—H29A109.5
N1—C2—C3110.3 (5)C30—C29—H29B109.5
N1—C2—C1121.1 (6)H29A—C29—H29B109.5
C3—C2—C1128.6 (6)C30—C29—H29C109.5
C4—C3—C2105.1 (6)H29A—C29—H29C109.5
C4—C3—H3127.4H29B—C29—H29C109.5
C2—C3—H3127.4N15—C30—C31110.7 (5)
N2—C4—C3108.6 (6)N15—C30—C29120.1 (5)
N2—C4—H4125.7C31—C30—C29129.2 (5)
C3—C4—H4125.7C32—C31—C30105.3 (5)
C6—C5—H5A109.5C32—C31—H31127.3
C6—C5—H5B109.5C30—C31—H31127.3
H5A—C5—H5B109.5N16—C32—C31109.0 (5)
C6—C5—H5C109.5N16—C32—H32125.5
H5A—C5—H5C109.5C31—C32—H32125.5
H5B—C5—H5C109.5N8—B1—N6109.4 (4)
N3—C6—C7109.5 (5)N8—B1—N4112.4 (4)
N3—C6—C5120.0 (5)N6—B1—N4110.7 (4)
C7—C6—C5130.4 (5)N8—B1—N2107.7 (4)
C8—C7—C6106.3 (5)N6—B1—N2110.6 (4)
C8—C7—H7126.8N4—B1—N2105.8 (4)
C6—C7—H7126.8N16—B2—N14111.7 (4)
N4—C8—C7108.4 (5)N16—B2—N10106.8 (4)
N4—C8—H8125.8N14—B2—N10110.5 (4)
C7—C8—H8125.8N16—B2—N12107.8 (4)
C10—C9—H9A109.5N14—B2—N12109.4 (4)
C10—C9—H9B109.5N10—B2—N12110.7 (4)
C2—N1—N2—C40.1 (6)N12—N11—C22—C21177.5 (5)
Sm1—N1—N2—C4101.7 (5)Sm1—N11—C22—C2133.0 (7)
C2—N1—N2—B1172.8 (5)N11—C22—C23—C240.2 (6)
Sm1—N1—N2—B185.5 (4)C21—C22—C23—C24178.3 (6)
C2—N1—N2—Sm1101.7 (4)N11—N12—C24—C231.5 (6)
C6—N3—N4—C80.7 (6)B2—N12—C24—C23179.5 (5)
Sm1—N3—N4—C8165.9 (3)C22—C23—C24—N121.1 (6)
C6—N3—N4—B1176.5 (4)N14—N13—C26—C270.9 (6)
Sm1—N3—N4—B110.0 (5)Sm1—N13—C26—C27172.1 (4)
C10—N5—N6—C120.1 (6)N14—N13—C26—C25179.2 (5)
Sm1—N5—N6—C12167.6 (3)Sm1—N13—C26—C257.8 (8)
C10—N5—N6—B1176.2 (4)N13—C26—C27—C280.2 (7)
Sm1—N5—N6—B116.3 (5)C25—C26—C27—C28179.9 (6)
C14—N7—N8—C160.2 (7)N13—N14—C28—C271.1 (6)
C14—N7—N8—B1168.2 (5)B2—N14—C28—C27179.3 (5)
C18—N9—N10—C200.4 (6)C26—C27—C28—N140.6 (7)
Sm1—N9—N10—C20178.1 (3)N16—N15—C30—C311.1 (7)
C18—N9—N10—B2177.3 (5)N16—N15—C30—C29179.5 (5)
Sm1—N9—N10—B25.0 (6)N15—C30—C31—C320.3 (7)
C22—N11—N12—C241.4 (5)C29—C30—C31—C32179.7 (6)
Sm1—N11—N12—C24150.6 (3)N15—N16—C32—C311.4 (7)
C22—N11—N12—B2179.6 (4)B2—N16—C32—C31165.2 (5)
Sm1—N11—N12—B227.6 (5)C30—C31—C32—N160.7 (7)
C26—N13—N14—C281.2 (6)C16—N8—B1—N697.1 (6)
Sm1—N13—N14—C28172.2 (3)N7—N8—B1—N668.9 (6)
C26—N13—N14—B2179.1 (4)C16—N8—B1—N4139.4 (6)
Sm1—N13—N14—B27.4 (6)N7—N8—B1—N454.6 (6)
C30—N15—N16—C321.5 (6)C16—N8—B1—N223.2 (7)
C30—N15—N16—B2166.5 (5)N7—N8—B1—N2170.8 (4)
N2—N1—C2—C30.7 (7)C12—N6—B1—N88.9 (7)
Sm1—N1—C2—C384.4 (5)N5—N6—B1—N8176.0 (4)
N2—N1—C2—C1178.0 (6)C12—N6—B1—N4115.6 (6)
Sm1—N1—C2—C198.3 (6)N5—N6—B1—N459.5 (6)
N1—C2—C3—C41.0 (8)C12—N6—B1—N2127.4 (5)
C1—C2—C3—C4178.0 (7)N5—N6—B1—N257.5 (6)
N1—N2—C4—C30.6 (8)C8—N4—B1—N824.3 (8)
B1—N2—C4—C3172.2 (6)N3—N4—B1—N8161.0 (4)
Sm1—N2—C4—C377.6 (7)C8—N4—B1—N698.4 (6)
C2—C3—C4—N20.9 (9)N3—N4—B1—N676.3 (5)
N4—N3—C6—C70.4 (6)C8—N4—B1—N2141.7 (5)
Sm1—N3—C6—C7162.7 (4)N3—N4—B1—N243.6 (6)
N4—N3—C6—C5176.4 (5)C4—N2—B1—N869.5 (7)
Sm1—N3—C6—C520.5 (8)N1—N2—B1—N8102.2 (5)
N3—C6—C7—C80.1 (6)Sm1—N2—B1—N8175.4 (3)
C5—C6—C7—C8176.4 (6)C4—N2—B1—N6171.0 (5)
N3—N4—C8—C70.7 (6)N1—N2—B1—N617.4 (7)
B1—N4—C8—C7175.8 (5)Sm1—N2—B1—N655.8 (4)
C6—C7—C8—N40.5 (6)C4—N2—B1—N451.0 (7)
N6—N5—C10—C110.8 (6)N1—N2—B1—N4137.4 (5)
Sm1—N5—C10—C11163.9 (4)Sm1—N2—B1—N464.2 (3)
N6—N5—C10—C9179.8 (5)C32—N16—B2—N14161.8 (5)
Sm1—N5—C10—C917.2 (9)N15—N16—B2—N1436.2 (6)
N5—C10—C11—C121.3 (7)C32—N16—B2—N1077.4 (6)
C9—C10—C11—C12179.8 (6)N15—N16—B2—N1084.6 (5)
N5—N6—C12—C110.7 (6)C32—N16—B2—N1241.6 (7)
B1—N6—C12—C11174.9 (5)N15—N16—B2—N12156.4 (4)
C10—C11—C12—N61.2 (7)C28—N14—B2—N165.8 (8)
N8—N7—C14—C150.4 (7)N13—N14—B2—N16174.7 (4)
N8—N7—C14—C13179.8 (6)C28—N14—B2—N10124.5 (5)
N7—C14—C15—C160.8 (8)N13—N14—B2—N1056.0 (6)
C13—C14—C15—C16179.4 (7)C28—N14—B2—N12113.4 (6)
N7—N8—C16—C150.6 (8)N13—N14—B2—N1266.1 (5)
B1—N8—C16—C15168.0 (6)C20—N10—B2—N164.1 (7)
C14—C15—C16—N80.8 (8)N9—N10—B2—N16179.6 (4)
N10—N9—C18—C190.1 (7)C20—N10—B2—N14117.6 (5)
Sm1—N9—C18—C19177.2 (4)N9—N10—B2—N1458.8 (6)
N10—N9—C18—C17179.5 (6)C20—N10—B2—N12121.1 (5)
Sm1—N9—C18—C172.2 (9)N9—N10—B2—N1262.5 (6)
N9—C18—C19—C200.5 (7)C24—N12—B2—N1624.3 (7)
C17—C18—C19—C20179.8 (7)N11—N12—B2—N16158.0 (4)
N9—N10—C20—C190.7 (6)C24—N12—B2—N1497.4 (6)
B2—N10—C20—C19177.6 (5)N11—N12—B2—N1480.4 (5)
C18—C19—C20—N100.8 (7)C24—N12—B2—N10140.7 (5)
N12—N11—C22—C230.7 (6)N11—N12—B2—N1041.5 (6)
Sm1—N11—C22—C23148.8 (4)
B—N—N–Sm torsion angles (°) of the side-on coordination mode of pyrazolylborate Notes: 3-Mepz is 3-methyl-1H-pyrazol-1-yl, 3-Pypz is 3-(pyridin-?-yl)-1H-pyrazol-1-yl, TpMe2 is tris(3,5-dimethylpyrazol-1-yl)borate and TptBu,Me is tris(3-tert-butyl-5-methylpyrazol-1-yl)borate (see Fig. 2) top
ComplexB—N—N—SmReference
[Sm{B(3-Mepz)4}2], (1)85.5 (3)This work
[Tl{B(3-Pypz)4}]95.6Adams et al. (2005)
[Gd(Cp)(TpMe2)(amidinato)]70.0Zhang et al. (2014)
[UI(TpMe2)2]87.4Sun et al. (1994)
[Yb(C5H4SiMe3)(TptBu,Me)]75.3Ferrence et al. (2000)
[Sm(TpMe2)(SePh)]83.7Hillier et al. (2000)
[Sm(TpMe2)(SeC6H4tBu-4)]91.3Hillier et al. (2000)
 

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