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In the title complex, [Co(C24H40BN6)Cl], the Co atom is coordinated by three N atoms, arranged with the typical facial arrangement imposed by tris­pyrazolylborate ligands, and a chloride ligand in a distorted tetra­hedral geometry. The molecule has mirror symmetry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806048914/ng2128sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806048914/ng2128Isup2.hkl
Contains datablock I

CCDC reference: 633927

Key indicators

  • Single-crystal X-ray study
  • T = 193 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.030
  • wR factor = 0.070
  • Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.62 mm PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 4 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.63 Ratio PLAT245_ALERT_2_C U(iso) H18A Smaller than U(eq) C18 by ... 0.03 AngSq PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C16
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 26.40 From the CIF: _reflns_number_total 2791 Count of symmetry unique reflns 1569 Completeness (_total/calc) 177.88% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1222 Fraction of Friedel pairs measured 0.779 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SMART; data reduction: SAINT (Bruker, 1999); program(s) used to solve structure: SIR2004 (Burla et al., 2005); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Chloro[hydridotris(3-tert-butyl-5-methylpyrazolyl)borato]cobalt(II) top
Crystal data top
[Co(C24H40BN6)Cl]F(000) = 1100
Mr = 517.81Dx = 1.229 Mg m3
Orthorhombic, Ama2Mo Kα radiation, λ = 0.71073 Å
Hall symbol: A 2 -2aCell parameters from 3253 reflections
a = 16.429 (2) Åθ = 2.3–26.0°
b = 16.035 (2) ŵ = 0.73 mm1
c = 10.6255 (14) ÅT = 193 K
V = 2799.1 (6) Å3Plate, blue
Z = 40.62 × 0.4 × 0.09 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
2594 reflections with I > 2σ(I)
φ and ω scansRint = 0.032
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
θmax = 26.4°, θmin = 2.3°
Tmin = 0.660, Tmax = 0.937h = 1420
6423 measured reflectionsk = 2019
2791 independent reflectionsl = 1013
Refinement top
Refinement on F2H atoms treated by a mixture of independent and constrained refinement
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0311P)2]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.030(Δ/σ)max < 0.001
wR(F2) = 0.07Δρmax = 0.29 e Å3
S = 1.05Δρmin = 0.21 e Å3
2791 reflectionsAbsolute structure: Flack (1983), 1228 Friedel pairs
183 parametersAbsolute structure parameter: 0.004 (14)
1 restraint
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
C130.250.1247 (2)0.2499 (3)0.0285 (7)
C140.250.1628 (2)0.1328 (3)0.0333 (8)
H140.250.13560.05330.04*
C150.250.2471 (2)0.1536 (3)0.0298 (7)
C160.250.3178 (3)0.0615 (3)0.0431 (11)
C170.250.0319 (2)0.2832 (4)0.0373 (8)
C180.250.0176 (3)0.1599 (5)0.0623 (13)
C190.32656 (18)0.01066 (15)0.3567 (3)0.0493 (7)
H19A0.37460.02470.30610.059*
H19B0.3270.04910.37610.059*
H19C0.32750.04270.43520.059*
C230.08693 (13)0.30655 (13)0.5822 (2)0.0244 (5)
C240.05763 (11)0.38008 (12)0.5287 (3)0.0282 (4)
H240.00870.40830.55030.034*
C250.11301 (12)0.40389 (13)0.4388 (2)0.0238 (4)
C260.11477 (14)0.47947 (14)0.3568 (2)0.0329 (5)
H26A0.1630.47760.30270.039*0.5
H26B0.11670.52960.40940.039*0.5
H26C0.06570.48080.30440.039*0.5
H26D0.06730.51440.3750.039*0.5
H26E0.11360.46240.26820.039*0.5
H26F0.16460.51120.37330.039*0.5
C270.04844 (13)0.25419 (15)0.6852 (2)0.0301 (5)
C280.03048 (17)0.29516 (19)0.7285 (3)0.0525 (8)
H28A0.05510.26150.79540.063*
H28B0.06820.29910.65740.063*
H28C0.01880.35120.76070.063*
C290.10641 (15)0.24910 (17)0.7983 (2)0.0393 (6)
H29A0.08150.21520.86460.047*
H29B0.11690.30540.83050.047*
H29C0.15780.22350.7720.047*
C300.02961 (17)0.16691 (17)0.6349 (3)0.0435 (7)
H30A0.00520.13320.70190.052*
H30B0.08010.14040.60630.052*
H30C0.00850.17120.56420.052*
B0.250.3422 (2)0.3546 (3)0.0223 (7)
N110.250.25942 (16)0.2785 (2)0.0240 (5)
N120.250.18371 (16)0.3391 (2)0.0260 (6)
N210.17306 (10)0.34638 (10)0.43716 (16)0.0202 (4)
N220.15729 (9)0.28569 (9)0.5266 (2)0.0213 (3)
Cl0.250.09500 (5)0.65949 (9)0.0421 (2)
Co0.250.20140 (2)0.52764 (3)0.02200 (11)
H10.250.3939 (19)0.292 (3)0.026 (8)*
H18A0.250.071 (3)0.177 (4)0.037 (10)*
H18B0.302 (2)0.002 (2)0.107 (3)0.078 (11)*
H16A0.296 (2)0.351 (2)0.079 (3)0.076 (11)*
H16B0.250.296 (2)0.017 (4)0.052 (14)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C130.0226 (16)0.0303 (17)0.0326 (17)000.0095 (13)
C140.0317 (18)0.040 (2)0.0278 (18)000.0108 (14)
C150.0238 (17)0.043 (2)0.0224 (15)000.0042 (15)
C160.056 (3)0.056 (3)0.0170 (19)000.0042 (15)
C170.043 (2)0.0258 (18)0.0427 (19)000.0125 (16)
C180.086 (4)0.033 (2)0.068 (3)000.026 (2)
C190.0482 (17)0.0295 (14)0.0701 (19)0.0063 (12)0.0001 (14)0.0032 (12)
C230.0194 (11)0.0286 (12)0.0252 (10)0.0021 (9)0.0011 (9)0.0006 (8)
C240.0200 (9)0.0301 (10)0.0345 (10)0.0038 (8)0.0051 (12)0.0009 (13)
C250.0193 (10)0.0239 (11)0.0280 (10)0.0002 (8)0.0017 (9)0.0031 (9)
C260.0249 (12)0.0309 (13)0.0428 (14)0.0048 (10)0.0001 (10)0.0111 (10)
C270.0224 (12)0.0375 (13)0.0305 (13)0.0025 (10)0.0044 (10)0.0094 (9)
C280.0342 (15)0.067 (2)0.0557 (19)0.0050 (13)0.0201 (13)0.0205 (15)
C290.0428 (14)0.0511 (17)0.0241 (11)0.0042 (12)0.0011 (11)0.0051 (11)
C300.0404 (16)0.0437 (15)0.0464 (17)0.0159 (12)0.0012 (12)0.0102 (12)
B0.0217 (17)0.0225 (18)0.0228 (17)000.0052 (14)
N110.0258 (13)0.0275 (14)0.0186 (12)000.0034 (10)
N120.0308 (14)0.0212 (13)0.0261 (14)000.0004 (10)
N210.0202 (9)0.0213 (9)0.0192 (8)0.0004 (7)0.0015 (7)0.0032 (7)
N220.0218 (7)0.0214 (8)0.0206 (7)0.0017 (6)0.0002 (11)0.0041 (9)
Cl0.0441 (5)0.0355 (4)0.0466 (5)000.0216 (4)
Co0.02350 (19)0.01983 (19)0.02269 (19)000.0043 (2)
Geometric parameters (Å, º) top
Co—Cl2.2076 (9)C19—H19C0.98
Co—N122.023 (3)N22—C231.341 (3)
Co—N222.0364 (15)C23—C241.395 (3)
Co—N22i2.0364 (15)C23—C271.517 (3)
N11—N121.375 (3)C24—C251.373 (3)
N21—N221.385 (3)C24—H240.95
B—N111.554 (4)C25—N211.351 (3)
B—N211.540 (2)C25—C261.493 (3)
B—N21i1.540 (2)C26—H26A0.98
B—H11.06 (3)C26—H26B0.98
N12—C131.340 (4)C26—H26C0.98
C13—C141.386 (5)C26—H26D0.98
C13—C171.530 (5)C26—H26E0.98
C14—C151.370 (5)C26—H26F0.98
C14—H140.95C27—C281.525 (3)
C15—N111.342 (4)C27—C301.530 (4)
C15—C161.497 (5)C27—C291.536 (3)
C16—H16A0.95 (3)C28—H28A0.98
C16—H16B0.91 (4)C28—H28B0.98
C17—C191.519 (4)C28—H28C0.98
C17—C19i1.519 (4)C29—H29A0.98
C17—C181.531 (6)C29—H29B0.98
C18—H18A0.87 (4)C29—H29C0.98
C18—H18B1.05 (3)C30—H30A0.98
C19—H19A0.98C30—H30B0.98
C19—H19B0.98C30—H30C0.98
N11—N12—Co109.91 (18)C25—C26—H26A109.5
N21—N22—Co109.28 (12)C25—C26—H26B109.5
N12—Co—N22i95.03 (8)H26A—C26—H26B109.5
N12—Co—N2295.03 (8)C25—C26—H26C109.5
N22i—Co—N2296.83 (8)H26A—C26—H26C109.5
N12—Co—Cl121.33 (8)H26B—C26—H26C109.5
N22i—Co—Cl121.09 (6)C25—C26—H26D109.5
N22—Co—Cl121.09 (6)H26A—C26—H26D141.1
N12—N11—B120.7 (2)H26B—C26—H26D56.3
N22—N21—B120.93 (18)H26C—C26—H26D56.3
N21i—B—N21110.3 (2)C25—C26—H26E109.5
N21i—B—N11109.49 (17)H26A—C26—H26E56.3
N21—B—N11109.49 (17)H26B—C26—H26E141.1
N11—N12—C13107.0 (3)H26C—C26—H26E56.3
N12—C13—C14108.9 (3)H26D—C26—H26E109.5
C13—C14—C15106.9 (3)C25—C26—H26F109.5
C14—C15—N11107.7 (3)H26A—C26—H26F56.3
C15—N11—N12109.5 (2)H26B—C26—H26F56.3
N21—N22—C23106.77 (15)H26C—C26—H26F141.1
N22—C23—C24109.20 (19)H26D—C26—H26F109.5
C23—C24—C25106.85 (18)H26E—C26—H26F109.5
C24—C25—N21107.66 (18)C23—C27—C28109.5 (2)
C25—N21—N22109.52 (16)C23—C27—C30109.8 (2)
N21—C25—C26122.16 (18)C28—C27—C30109.1 (2)
C14—C13—C17129.5 (3)C23—C27—C29109.60 (18)
N12—C13—C17121.6 (3)C28—C27—C29108.3 (2)
C15—C14—H14126.6C30—C27—C29110.5 (2)
C13—C14—H14126.6C27—C28—H28A109.5
N11—C15—C16122.3 (3)C27—C28—H28B109.5
C14—C15—C16129.9 (3)H28A—C28—H28B109.5
C15—C16—H16A108 (2)C27—C28—H28C109.5
C15—C16—H16B108 (3)H28A—C28—H28C109.5
H16A—C16—H16B113 (2)H28B—C28—H28C109.5
C19—C17—C19i111.8 (3)C27—C29—H29A109.5
C19—C17—C13109.66 (18)C27—C29—H29B109.5
C19i—C17—C13109.66 (18)H29A—C29—H29B109.5
C19—C17—C18108.9 (2)C27—C29—H29C109.5
C19i—C17—C18108.9 (2)H29A—C29—H29C109.5
C13—C17—C18107.8 (3)H29B—C29—H29C109.5
C17—C18—H18A109 (3)C27—C30—H30A109.5
C17—C18—H18B109.7 (19)C27—C30—H30B109.5
H18A—C18—H18B110 (2)H30A—C30—H30B109.5
C17—C19—H19A109.5C27—C30—H30C109.5
C17—C19—H19B109.5H30A—C30—H30C109.5
H19A—C19—H19B109.5H30B—C30—H30C109.5
C17—C19—H19C109.5N21i—B—H1108.8 (9)
H19A—C19—H19C109.5N21—B—H1108.8 (9)
H19B—C19—H19C109.5N11—B—H1109.9 (17)
N22—C23—C27122.62 (19)C15—N11—B129.8 (3)
C24—C23—C27128.2 (2)C13—N12—Co143.1 (2)
C24—C25—C26130.13 (19)C25—N21—B129.55 (19)
C25—C24—H24126.6C23—N22—Co143.92 (17)
C23—C24—H24126.6
N12—C13—C14—C150C15—N11—N12—C130
C17—C13—C14—C15180B—N11—N12—C13180
C13—C14—C15—N110C15—N11—N12—Co180
C13—C14—C15—C16180B—N11—N12—Co0
N12—C13—C17—C1961.6 (2)C24—C25—N21—N220.6 (2)
C14—C13—C17—C19118.4 (2)C26—C25—N21—N22177.14 (19)
N12—C13—C17—C19i61.6 (2)C24—C25—N21—B179.8 (2)
C14—C13—C17—C19i118.4 (2)C26—C25—N21—B2.4 (3)
N12—C13—C17—C18180N21i—B—N21—C25118.2 (2)
C14—C13—C17—C180N11—B—N21—C25121.3 (2)
N22—C23—C24—C250.4 (3)N21i—B—N21—N2261.4 (3)
C27—C23—C24—C25179.5 (2)N11—B—N21—N2259.2 (3)
C23—C24—C25—N210.6 (3)C24—C23—N22—N210.1 (3)
C23—C24—C25—C26176.9 (2)C27—C23—N22—N21179.17 (19)
N22—C23—C27—C28179.7 (2)C24—C23—N22—Co177.5 (2)
C24—C23—C27—C281.4 (4)C27—C23—N22—Co3.4 (4)
N22—C23—C27—C3060.5 (3)C25—N21—N22—C230.3 (2)
C24—C23—C27—C30118.4 (3)B—N21—N22—C23180.0 (2)
N22—C23—C27—C2961.1 (3)C25—N21—N22—Co178.08 (14)
C24—C23—C27—C29120.0 (3)B—N21—N22—Co1.5 (2)
C14—C15—N11—N120C13—N12—Co—N22i131.34 (4)
C16—C15—N11—N12180N11—N12—Co—N22i48.66 (4)
C14—C15—N11—B180C13—N12—Co—N22131.34 (4)
C16—C15—N11—B0N11—N12—Co—N2248.66 (4)
N21i—B—N11—C15119.48 (16)C13—N12—Co—Cl0
N21—B—N11—C15119.48 (17)N11—N12—Co—Cl180
N21i—B—N11—N1260.52 (16)C23—N22—Co—N12133.0 (3)
N21—B—N11—N1260.52 (16)N21—N22—Co—N1249.55 (14)
C14—C13—N12—N110C23—N22—Co—N22i131.3 (2)
C17—C13—N12—N11180N21—N22—Co—N22i46.1 (2)
C14—C13—N12—Co180C23—N22—Co—Cl1.5 (3)
C17—C13—N12—Co0N21—N22—Co—Cl178.95 (11)
Symmetry code: (i) x+1/2, y, z.
 

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