Literature DB >> 21200984

Bis[1-(1-adamantyliminomethyl)-2-naphtholato-κN,O]cobalt(II).

Jimmy U Franco1, Marilyn M Olmstead, Justin C Hammons.   

Abstract

The title compound, [Co(C(21)H(22)NO)(2)], crystallizes with two mol-ecules in the asymmetric unit. The coordination environments of the two Co(II) ions are distorted tetra-hedral. The primary structural difference between the two independent complex mol-ecules lies in the orientations of their adamantyl groups.

Entities:  

Year:  2008        PMID: 21200984      PMCID: PMC2959448          DOI: 10.1107/S1600536808027475

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN: 1600-5368


Related literature

For structures of the ligand and a copper complex of the ligand, see: Acevedo-Arauz et al. (1992 ▶). For a carboxyl­ato-bridged Rh dimer with axial coordination of the neutral ligand, see: Franco et al. (2007 ▶).

Experimental

Crystal data

[Co(C21H22NO)2] M = 667.72 Triclinic, a = 13.9055 (5) Å b = 14.3576 (5) Å c = 19.5899 (6) Å α = 69.938 (2)° β = 71.219 (2)° γ = 68.473 (2)° V = 3330.4 (2) Å3 Z = 4 Mo Kα radiation μ = 0.56 mm−1 T = 90 (2) K 0.33 × 0.24 × 0.18 mm

Data collection

Bruker SMART APEXII diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.876, T max = 0.925 42959 measured reflections 15246 independent reflections 11999 reflections with I > 2σ(I) R int = 0.038

Refinement

R[F 2 > 2σ(F 2)] = 0.036 wR(F 2) = 0.088 S = 1.02 15246 reflections 847 parameters H-atom parameters constrained Δρmax = 0.39 e Å−3 Δρmin = −0.32 e Å−3 Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXL97. Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808027475/gk2163sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536808027475/gk2163Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Co(C21H22NO)2]Z = 4
Mr = 667.72F(000) = 1412
Triclinic, P1Dx = 1.332 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 13.9055 (5) ÅCell parameters from 5583 reflections
b = 14.3576 (5) Åθ = 2.8–27.4°
c = 19.5899 (6) ŵ = 0.56 mm1
α = 69.938 (2)°T = 90 K
β = 71.219 (2)°Plate, red-orange
γ = 68.473 (2)°0.33 × 0.24 × 0.18 mm
V = 3330.4 (2) Å3
Bruker SMART APEXII diffractometer15246 independent reflections
Radiation source: fine-focus sealed tube11999 reflections with I > 2σ(I)
graphiteRint = 0.038
Detector resolution: 8.3 pixels mm-1θmax = 27.5°, θmin = 2.8°
ω scansh = −18→18
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)k = −18→18
Tmin = 0.876, Tmax = 0.925l = −25→25
42959 measured reflections
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.088H-atom parameters constrained
S = 1.02w = 1/[σ2(Fo2) + (0.0384P)2 + 1.0354P] where P = (Fo2 + 2Fc2)/3
15246 reflections(Δ/σ)max = 0.002
847 parametersΔρmax = 0.39 e Å3
0 restraintsΔρmin = −0.32 e Å3
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.
xyzUiso*/Ueq
Co10.588500 (17)0.756438 (17)0.086566 (12)0.01448 (6)
O20.44739 (9)0.80539 (9)0.14274 (7)0.0199 (3)
O10.69699 (9)0.78062 (9)0.11194 (6)0.0191 (3)
N10.62251 (11)0.83082 (10)−0.02092 (8)0.0142 (3)
N20.58369 (11)0.60961 (11)0.11945 (8)0.0148 (3)
C10.77555 (13)0.81402 (13)0.06543 (9)0.0165 (3)
C20.85436 (14)0.81505 (14)0.09778 (10)0.0200 (4)
H20.84720.79040.15030.024*
C30.93834 (14)0.85025 (13)0.05544 (10)0.0196 (4)
H30.98750.85180.07900.024*
C40.95482 (13)0.88506 (13)−0.02376 (10)0.0173 (3)
C51.04467 (14)0.91845 (13)−0.06732 (10)0.0205 (4)
H51.09300.9203−0.04320.025*
C61.06366 (14)0.94821 (14)−0.14352 (11)0.0222 (4)
H61.12390.9715−0.17210.027*
C70.99276 (14)0.94382 (13)−0.17891 (10)0.0203 (4)
H71.00590.9632−0.23180.024*
C80.90448 (13)0.91185 (13)−0.13780 (10)0.0175 (3)
H80.85830.9088−0.16310.021*
C90.88031 (13)0.88328 (12)−0.05871 (9)0.0154 (3)
C100.78698 (13)0.85024 (12)−0.01287 (9)0.0150 (3)
C110.70689 (13)0.86179 (12)−0.04951 (9)0.0149 (3)
H110.71730.8965−0.10110.018*
C120.54877 (13)0.85018 (13)−0.06884 (9)0.0155 (3)
C130.54044 (14)0.74344 (13)−0.06166 (10)0.0201 (4)
H13A0.61070.6999−0.08240.024*
H13B0.51880.7089−0.00830.024*
C140.45935 (15)0.75395 (15)−0.10333 (11)0.0246 (4)
H140.45500.6838−0.09810.029*
C150.35098 (15)0.81967 (16)−0.06975 (11)0.0269 (4)
H15A0.32910.7860−0.01620.032*
H15B0.29730.8257−0.09540.032*
C160.35748 (14)0.92782 (15)−0.07856 (10)0.0246 (4)
H160.28640.9711−0.05720.029*
C170.49498 (16)0.80561 (16)−0.18567 (11)0.0298 (5)
H17A0.44400.8117−0.21350.036*
H17B0.56540.7628−0.20680.036*
C180.43936 (13)0.91824 (14)−0.03720 (10)0.0199 (4)
H18A0.44410.9879−0.04320.024*
H18B0.41650.88700.01670.024*
C190.39209 (15)0.97930 (15)−0.16090 (11)0.0276 (4)
H19A0.39571.0492−0.16660.033*
H19B0.33960.9868−0.18810.033*
C200.50118 (15)0.91321 (16)−0.19370 (10)0.0262 (4)
H200.52380.9472−0.24770.031*
C210.58291 (14)0.90275 (15)−0.15148 (10)0.0215 (4)
H21A0.65380.8611−0.17300.026*
H21B0.58760.9721−0.15680.026*
C220.37224 (13)0.76579 (13)0.15094 (9)0.0175 (4)
C230.26509 (14)0.82850 (14)0.17133 (11)0.0239 (4)
H230.25300.89450.17840.029*
C240.18098 (14)0.79536 (14)0.18072 (11)0.0244 (4)
H240.11130.83840.19480.029*
C250.19442 (14)0.69776 (14)0.17003 (10)0.0207 (4)
C260.10572 (14)0.66529 (15)0.17852 (10)0.0230 (4)
H260.03630.70890.19240.028*
C270.11792 (15)0.57242 (15)0.16719 (10)0.0257 (4)
H270.05760.55140.17350.031*
C280.22060 (15)0.50839 (15)0.14610 (10)0.0243 (4)
H280.22960.44400.13770.029*
C290.30838 (14)0.53796 (14)0.13740 (10)0.0209 (4)
H290.37700.49380.12240.025*
C300.29912 (13)0.63255 (13)0.15019 (9)0.0178 (4)
C310.38928 (13)0.66629 (13)0.14309 (9)0.0171 (3)
C320.49285 (13)0.59156 (13)0.13748 (9)0.0161 (3)
H320.49460.52130.14820.019*
C330.68321 (13)0.52224 (13)0.12298 (9)0.0154 (3)
C340.76264 (13)0.54495 (14)0.04841 (9)0.0189 (4)
H34A0.73510.54550.00750.023*
H34B0.77130.61410.03860.023*
C350.87028 (14)0.46254 (14)0.05038 (10)0.0232 (4)
H350.92120.47820.00150.028*
C360.91327 (14)0.46301 (15)0.11315 (10)0.0231 (4)
H36A0.98320.41050.11440.028*
H36B0.92250.53170.10410.028*
C370.83511 (14)0.43872 (14)0.18776 (10)0.0220 (4)
H370.86320.43870.22880.026*
C380.72696 (13)0.52142 (13)0.18607 (10)0.0182 (4)
H38A0.67660.50620.23450.022*
H38B0.73510.59040.17790.022*
C390.85710 (15)0.35565 (15)0.06471 (11)0.0285 (4)
H39A0.83070.35430.02390.034*
H39B0.92650.30220.06610.034*
C400.82098 (15)0.33239 (14)0.20207 (11)0.0269 (4)
H40A0.77060.31680.25040.032*
H40B0.88990.27840.20440.032*
C410.77850 (15)0.33235 (14)0.13903 (12)0.0264 (4)
H41A0.76950.26280.14820.032*
C420.67056 (14)0.41526 (13)0.13678 (11)0.0225 (4)
H42A0.64240.41490.09650.027*
H42B0.61950.39950.18470.027*
Co20.886744 (17)0.185711 (17)0.585004 (12)0.01390 (6)
O31.00067 (9)0.10345 (9)0.63422 (6)0.0172 (2)
O40.76314 (9)0.13745 (9)0.62356 (6)0.0182 (3)
N30.87112 (10)0.31587 (10)0.60847 (7)0.0139 (3)
N40.90708 (11)0.17854 (10)0.48169 (8)0.0143 (3)
C431.06441 (13)0.14134 (13)0.64622 (9)0.0149 (3)
C441.16275 (13)0.06899 (13)0.66230 (9)0.0183 (4)
H441.1779−0.00110.66230.022*
C451.23434 (13)0.09768 (13)0.67740 (9)0.0187 (4)
H451.29830.04720.68810.022*
C461.21613 (13)0.20208 (13)0.67764 (9)0.0158 (3)
C471.29146 (13)0.23070 (14)0.69404 (9)0.0191 (4)
H471.35380.17910.70670.023*
C481.27664 (14)0.33105 (14)0.69216 (10)0.0214 (4)
H481.32800.34930.70330.026*
C491.18440 (14)0.40625 (14)0.67358 (10)0.0220 (4)
H491.17370.47630.67170.026*
C501.10900 (14)0.38079 (14)0.65797 (10)0.0200 (4)
H501.04730.43380.64550.024*
C511.12092 (13)0.27747 (13)0.66006 (9)0.0158 (3)
C521.04294 (13)0.24605 (13)0.64497 (9)0.0153 (3)
C530.94385 (13)0.32323 (13)0.63285 (9)0.0153 (3)
H530.93040.38680.64410.018*
C540.77189 (13)0.40338 (12)0.60191 (9)0.0143 (3)
C550.77324 (13)0.50404 (13)0.61211 (10)0.0176 (4)
H55A0.83210.52820.57440.021*
H55B0.78500.49130.66220.021*
C560.66674 (14)0.58790 (13)0.60358 (10)0.0198 (4)
H560.66850.65320.61020.024*
C570.64941 (15)0.60857 (14)0.52579 (11)0.0241 (4)
H57A0.70760.63300.48730.029*
H57B0.58170.66300.51990.029*
C580.64665 (14)0.50811 (14)0.51598 (10)0.0218 (4)
H580.63500.52100.46530.026*
C590.75287 (13)0.42466 (13)0.52432 (9)0.0177 (4)
H59A0.75200.36000.51710.021*
H59B0.81140.44820.48560.021*
C600.57627 (14)0.55089 (14)0.66338 (10)0.0216 (4)
H60A0.58710.53870.71360.026*
H60B0.50770.60460.65860.026*
C610.57431 (14)0.45053 (14)0.65338 (10)0.0208 (4)
H610.51530.42610.69220.025*
C620.55641 (14)0.47087 (14)0.57561 (11)0.0230 (4)
H62A0.55390.40650.56900.028*
H62B0.48780.52410.57030.028*
C630.68031 (13)0.36759 (13)0.66175 (9)0.0171 (3)
H63A0.67860.30200.65660.020*
H63B0.69170.35460.71190.020*
C640.70488 (13)0.13519 (12)0.58424 (10)0.0175 (4)
C650.60514 (14)0.11461 (14)0.62443 (11)0.0233 (4)
H650.58480.10520.67700.028*
C660.53954 (14)0.10844 (14)0.58876 (12)0.0261 (4)
H660.47540.09230.61730.031*
C670.56351 (14)0.12523 (13)0.51025 (11)0.0221 (4)
C680.49154 (15)0.12397 (14)0.47355 (13)0.0288 (5)
H680.42730.10840.50250.035*
C690.51192 (16)0.14445 (15)0.39802 (13)0.0318 (5)
H690.46320.14220.37440.038*
C700.60583 (17)0.16889 (15)0.35577 (12)0.0311 (5)
H700.62010.18470.30290.037*
C710.67797 (15)0.17039 (14)0.38951 (11)0.0246 (4)
H710.74110.18720.35930.029*
C720.66044 (14)0.14760 (13)0.46771 (10)0.0190 (4)
C730.73407 (13)0.14876 (12)0.50606 (10)0.0165 (3)
C740.83515 (13)0.16210 (12)0.46196 (9)0.0158 (3)
H740.85160.15840.41180.019*
C751.00216 (13)0.19701 (13)0.42137 (9)0.0142 (3)
C760.96679 (13)0.29700 (13)0.36171 (9)0.0169 (3)
H76A0.91730.28900.33880.020*
H76B0.92900.35550.38530.020*
C771.06352 (14)0.32036 (13)0.30118 (10)0.0192 (4)
H771.03970.38490.26240.023*
C781.13780 (14)0.33519 (14)0.33722 (10)0.0213 (4)
H78A1.10020.39390.36060.026*
H78B1.20000.35140.29860.026*
C791.17465 (14)0.23610 (14)0.39641 (10)0.0208 (4)
H791.22310.24580.41990.025*
C801.07802 (13)0.21172 (14)0.45621 (10)0.0184 (4)
H80A1.10180.14790.49460.022*
H80B1.04040.26910.48080.022*
C811.23330 (14)0.14586 (14)0.35980 (11)0.0239 (4)
H81A1.25810.08180.39770.029*
H81B1.29610.16060.32120.029*
C821.15870 (14)0.13049 (14)0.32418 (10)0.0220 (4)
H821.19720.07160.30030.026*
C831.12133 (14)0.22924 (14)0.26513 (10)0.0222 (4)
H83A1.07290.21950.24220.027*
H83B1.18310.24410.22540.027*
C841.06196 (13)0.10605 (13)0.38499 (10)0.0188 (4)
H84A1.01410.09460.36260.023*
H84B1.08580.04210.42330.023*
U11U22U33U12U13U23
Co10.01407 (12)0.01428 (12)0.01469 (12)−0.00514 (9)−0.00332 (9)−0.00202 (9)
O20.0169 (6)0.0188 (6)0.0221 (6)−0.0056 (5)−0.0016 (5)−0.0049 (5)
O10.0197 (6)0.0236 (7)0.0159 (6)−0.0113 (5)−0.0040 (5)−0.0015 (5)
N10.0145 (7)0.0129 (7)0.0154 (7)−0.0026 (5)−0.0047 (6)−0.0039 (6)
N20.0136 (7)0.0157 (7)0.0139 (7)−0.0037 (6)−0.0023 (5)−0.0035 (6)
C10.0155 (8)0.0152 (8)0.0189 (9)−0.0049 (7)−0.0038 (7)−0.0039 (7)
C20.0212 (9)0.0211 (9)0.0170 (9)−0.0057 (7)−0.0075 (7)−0.0016 (7)
C30.0177 (9)0.0190 (9)0.0252 (9)−0.0053 (7)−0.0103 (7)−0.0045 (7)
C40.0162 (8)0.0127 (8)0.0225 (9)−0.0028 (7)−0.0052 (7)−0.0048 (7)
C50.0167 (9)0.0176 (9)0.0287 (10)−0.0047 (7)−0.0073 (7)−0.0060 (8)
C60.0149 (9)0.0194 (9)0.0297 (10)−0.0066 (7)−0.0007 (7)−0.0053 (8)
C70.0203 (9)0.0163 (9)0.0209 (9)−0.0044 (7)−0.0014 (7)−0.0048 (7)
C80.0167 (8)0.0141 (8)0.0217 (9)−0.0027 (7)−0.0050 (7)−0.0059 (7)
C90.0157 (8)0.0092 (8)0.0196 (9)−0.0020 (6)−0.0035 (7)−0.0039 (7)
C100.0140 (8)0.0130 (8)0.0188 (9)−0.0038 (6)−0.0040 (7)−0.0049 (7)
C110.0171 (8)0.0126 (8)0.0142 (8)−0.0039 (7)−0.0035 (7)−0.0029 (6)
C120.0155 (8)0.0185 (9)0.0153 (8)−0.0061 (7)−0.0048 (7)−0.0049 (7)
C130.0206 (9)0.0191 (9)0.0239 (9)−0.0061 (7)−0.0080 (7)−0.0065 (7)
C140.0279 (10)0.0247 (10)0.0294 (10)−0.0114 (8)−0.0112 (8)−0.0083 (8)
C150.0231 (10)0.0374 (11)0.0261 (10)−0.0141 (9)−0.0117 (8)−0.0036 (9)
C160.0176 (9)0.0303 (10)0.0261 (10)−0.0027 (8)−0.0090 (8)−0.0083 (8)
C170.0322 (11)0.0407 (12)0.0248 (10)−0.0101 (9)−0.0107 (9)−0.0146 (9)
C180.0188 (9)0.0209 (9)0.0205 (9)−0.0028 (7)−0.0072 (7)−0.0065 (7)
C190.0290 (11)0.0281 (10)0.0280 (10)−0.0064 (8)−0.0170 (9)−0.0020 (8)
C200.0282 (10)0.0362 (11)0.0167 (9)−0.0130 (9)−0.0084 (8)−0.0027 (8)
C210.0219 (9)0.0270 (10)0.0174 (9)−0.0101 (8)−0.0059 (7)−0.0032 (8)
C220.0168 (8)0.0173 (9)0.0144 (8)−0.0049 (7)−0.0022 (7)−0.0005 (7)
C230.0202 (9)0.0164 (9)0.0284 (10)−0.0019 (7)−0.0036 (8)−0.0030 (8)
C240.0150 (9)0.0210 (9)0.0266 (10)0.0005 (7)−0.0027 (7)−0.0013 (8)
C250.0171 (9)0.0230 (9)0.0163 (9)−0.0047 (7)−0.0045 (7)0.0015 (7)
C260.0134 (8)0.0286 (10)0.0195 (9)−0.0051 (7)−0.0050 (7)0.0030 (8)
C270.0202 (9)0.0336 (11)0.0231 (10)−0.0138 (8)−0.0078 (8)0.0021 (8)
C280.0250 (10)0.0288 (10)0.0225 (10)−0.0128 (8)−0.0069 (8)−0.0038 (8)
C290.0174 (9)0.0255 (10)0.0188 (9)−0.0060 (7)−0.0033 (7)−0.0054 (8)
C300.0159 (8)0.0197 (9)0.0133 (8)−0.0052 (7)−0.0035 (7)0.0015 (7)
C310.0154 (8)0.0188 (9)0.0144 (8)−0.0055 (7)−0.0021 (7)−0.0015 (7)
C320.0177 (8)0.0162 (8)0.0140 (8)−0.0061 (7)−0.0031 (7)−0.0026 (7)
C330.0133 (8)0.0155 (8)0.0173 (8)−0.0031 (7)−0.0041 (7)−0.0045 (7)
C340.0168 (9)0.0221 (9)0.0158 (9)−0.0056 (7)−0.0020 (7)−0.0041 (7)
C350.0159 (9)0.0270 (10)0.0217 (9)−0.0012 (7)−0.0008 (7)−0.0087 (8)
C360.0147 (9)0.0229 (10)0.0304 (10)−0.0026 (7)−0.0058 (8)−0.0073 (8)
C370.0190 (9)0.0237 (9)0.0223 (9)−0.0017 (7)−0.0094 (7)−0.0050 (8)
C380.0183 (9)0.0175 (9)0.0158 (8)−0.0028 (7)−0.0035 (7)−0.0035 (7)
C390.0215 (10)0.0285 (11)0.0360 (11)0.0034 (8)−0.0083 (8)−0.0186 (9)
C400.0205 (10)0.0210 (10)0.0304 (11)−0.0006 (8)−0.0071 (8)−0.0005 (8)
C410.0215 (10)0.0144 (9)0.0433 (12)−0.0022 (7)−0.0090 (9)−0.0089 (8)
C420.0165 (9)0.0170 (9)0.0343 (11)−0.0041 (7)−0.0063 (8)−0.0070 (8)
Co20.01420 (12)0.01327 (11)0.01472 (12)−0.00393 (9)−0.00410 (9)−0.00341 (9)
O30.0180 (6)0.0151 (6)0.0198 (6)−0.0049 (5)−0.0071 (5)−0.0031 (5)
O40.0189 (6)0.0195 (6)0.0180 (6)−0.0086 (5)−0.0022 (5)−0.0053 (5)
N30.0130 (7)0.0136 (7)0.0137 (7)−0.0028 (5)−0.0031 (5)−0.0029 (5)
N40.0152 (7)0.0113 (7)0.0157 (7)−0.0040 (5)−0.0037 (6)−0.0020 (5)
C430.0161 (8)0.0180 (8)0.0097 (8)−0.0059 (7)−0.0025 (6)−0.0016 (6)
C440.0190 (9)0.0149 (8)0.0176 (9)−0.0025 (7)−0.0040 (7)−0.0028 (7)
C450.0144 (8)0.0188 (9)0.0175 (9)−0.0007 (7)−0.0041 (7)−0.0021 (7)
C460.0143 (8)0.0193 (9)0.0117 (8)−0.0047 (7)−0.0016 (6)−0.0027 (7)
C470.0126 (8)0.0260 (10)0.0165 (9)−0.0022 (7)−0.0030 (7)−0.0068 (7)
C480.0185 (9)0.0289 (10)0.0208 (9)−0.0090 (8)−0.0055 (7)−0.0077 (8)
C490.0225 (9)0.0207 (9)0.0269 (10)−0.0067 (8)−0.0058 (8)−0.0102 (8)
C500.0165 (9)0.0201 (9)0.0232 (9)−0.0012 (7)−0.0063 (7)−0.0080 (7)
C510.0151 (8)0.0198 (9)0.0125 (8)−0.0048 (7)−0.0025 (6)−0.0051 (7)
C520.0137 (8)0.0158 (8)0.0143 (8)−0.0029 (7)−0.0031 (6)−0.0026 (7)
C530.0162 (8)0.0149 (8)0.0145 (8)−0.0045 (7)−0.0022 (6)−0.0047 (7)
C540.0126 (8)0.0134 (8)0.0165 (8)−0.0006 (6)−0.0054 (6)−0.0048 (7)
C550.0153 (8)0.0161 (8)0.0234 (9)−0.0036 (7)−0.0061 (7)−0.0067 (7)
C560.0177 (9)0.0149 (9)0.0280 (10)−0.0018 (7)−0.0077 (7)−0.0075 (7)
C570.0231 (10)0.0163 (9)0.0281 (10)0.0011 (7)−0.0107 (8)−0.0028 (8)
C580.0221 (9)0.0209 (9)0.0211 (9)0.0007 (7)−0.0118 (8)−0.0051 (7)
C590.0187 (9)0.0177 (9)0.0170 (8)−0.0029 (7)−0.0063 (7)−0.0051 (7)
C600.0167 (9)0.0196 (9)0.0270 (10)0.0014 (7)−0.0061 (7)−0.0104 (8)
C610.0146 (8)0.0211 (9)0.0259 (10)−0.0040 (7)−0.0021 (7)−0.0085 (8)
C620.0156 (9)0.0231 (10)0.0343 (11)−0.0005 (7)−0.0122 (8)−0.0114 (8)
C630.0156 (8)0.0166 (8)0.0182 (9)−0.0029 (7)−0.0029 (7)−0.0064 (7)
C640.0159 (8)0.0107 (8)0.0258 (9)−0.0031 (7)−0.0038 (7)−0.0061 (7)
C650.0195 (9)0.0232 (10)0.0275 (10)−0.0086 (8)0.0023 (8)−0.0114 (8)
C660.0142 (9)0.0229 (10)0.0422 (12)−0.0073 (7)0.0022 (8)−0.0151 (9)
C670.0162 (9)0.0146 (9)0.0381 (11)−0.0023 (7)−0.0078 (8)−0.0105 (8)
C680.0166 (9)0.0195 (10)0.0558 (14)−0.0020 (8)−0.0125 (9)−0.0155 (9)
C690.0283 (11)0.0212 (10)0.0568 (14)−0.0014 (8)−0.0279 (10)−0.0124 (10)
C700.0367 (12)0.0248 (10)0.0373 (12)−0.0044 (9)−0.0233 (10)−0.0055 (9)
C710.0263 (10)0.0191 (9)0.0317 (11)−0.0058 (8)−0.0139 (8)−0.0043 (8)
C720.0185 (9)0.0111 (8)0.0286 (10)−0.0017 (7)−0.0089 (7)−0.0060 (7)
C730.0157 (8)0.0114 (8)0.0232 (9)−0.0040 (7)−0.0059 (7)−0.0039 (7)
C740.0188 (8)0.0124 (8)0.0155 (8)−0.0032 (7)−0.0053 (7)−0.0027 (7)
C750.0140 (8)0.0143 (8)0.0141 (8)−0.0046 (6)−0.0019 (6)−0.0040 (6)
C760.0169 (8)0.0141 (8)0.0190 (9)−0.0027 (7)−0.0062 (7)−0.0033 (7)
C770.0222 (9)0.0160 (9)0.0169 (9)−0.0071 (7)−0.0038 (7)0.0001 (7)
C780.0221 (9)0.0197 (9)0.0231 (9)−0.0119 (8)0.0011 (7)−0.0062 (7)
C790.0175 (9)0.0255 (10)0.0211 (9)−0.0104 (7)−0.0037 (7)−0.0042 (8)
C800.0171 (9)0.0202 (9)0.0181 (9)−0.0068 (7)−0.0042 (7)−0.0034 (7)
C810.0169 (9)0.0223 (10)0.0251 (10)−0.0050 (7)−0.0002 (7)−0.0020 (8)
C820.0200 (9)0.0186 (9)0.0245 (10)−0.0047 (7)0.0027 (7)−0.0101 (8)
C830.0214 (9)0.0283 (10)0.0173 (9)−0.0100 (8)0.0020 (7)−0.0091 (8)
C840.0175 (9)0.0153 (8)0.0231 (9)−0.0049 (7)−0.0018 (7)−0.0066 (7)
Co1—O11.9051 (12)Co2—O31.9139 (12)
Co1—O21.9192 (12)Co2—O41.9194 (12)
Co1—N11.9962 (14)Co2—N31.9945 (13)
Co1—N22.0019 (14)Co2—N41.9849 (14)
O2—C221.306 (2)O3—C431.3088 (19)
O1—C11.303 (2)O4—C641.300 (2)
N1—C111.295 (2)N3—C531.299 (2)
N1—C121.497 (2)N3—C541.493 (2)
N2—C321.295 (2)N4—C741.300 (2)
N2—C331.491 (2)N4—C751.500 (2)
C1—C101.416 (2)C43—C521.414 (2)
C1—C21.438 (2)C43—C441.435 (2)
C2—C31.352 (2)C44—C451.350 (2)
C2—H20.9500C44—H440.9500
C3—C41.426 (2)C45—C461.427 (2)
C3—H30.9500C45—H450.9500
C4—C51.411 (2)C46—C471.412 (2)
C4—C91.425 (2)C46—C511.425 (2)
C5—C61.368 (3)C47—C481.368 (3)
C5—H50.9500C47—H470.9500
C6—C71.404 (2)C48—C491.399 (3)
C6—H60.9500C48—H480.9500
C7—C81.375 (2)C49—C501.375 (2)
C7—H70.9500C49—H490.9500
C8—C91.418 (2)C50—C511.418 (2)
C8—H80.9500C50—H500.9500
C9—C101.458 (2)C51—C521.457 (2)
C10—C111.442 (2)C52—C531.447 (2)
C11—H110.9500C53—H530.9500
C12—C211.532 (2)C54—C551.533 (2)
C12—C131.534 (2)C54—C591.534 (2)
C12—C181.540 (2)C54—C631.538 (2)
C13—C141.531 (2)C55—C561.544 (2)
C13—H13A0.9900C55—H55A0.9900
C13—H13B0.9900C55—H55B0.9900
C14—C171.527 (3)C56—C571.530 (3)
C14—C151.529 (3)C56—C601.534 (3)
C14—H141.0000C56—H561.0000
C15—C161.536 (3)C57—C581.534 (2)
C15—H15A0.9900C57—H57A0.9900
C15—H15B0.9900C57—H57B0.9900
C16—C191.524 (3)C58—C621.531 (3)
C16—C181.541 (2)C58—C591.538 (2)
C16—H161.0000C58—H581.0000
C17—C201.530 (3)C59—H59A0.9900
C17—H17A0.9900C59—H59B0.9900
C17—H17B0.9900C60—C611.530 (2)
C18—H18A0.9900C60—H60A0.9900
C18—H18B0.9900C60—H60B0.9900
C19—C201.533 (3)C61—C631.533 (2)
C19—H19A0.9900C61—C621.534 (3)
C19—H19B0.9900C61—H611.0000
C20—C211.547 (2)C62—H62A0.9900
C20—H201.0000C62—H62B0.9900
C21—H21A0.9900C63—H63A0.9900
C21—H21B0.9900C63—H63B0.9900
C22—C311.414 (2)C64—C731.415 (2)
C22—C231.439 (2)C64—C651.438 (2)
C23—C241.356 (3)C65—C661.357 (3)
C23—H230.9500C65—H650.9500
C24—C251.424 (3)C66—C671.418 (3)
C24—H240.9500C66—H660.9500
C25—C261.415 (2)C67—C681.416 (2)
C25—C301.426 (2)C67—C721.423 (2)
C26—C271.367 (3)C68—C691.360 (3)
C26—H260.9500C68—H680.9500
C27—C281.404 (3)C69—C701.398 (3)
C27—H270.9500C69—H690.9500
C28—C291.377 (2)C70—C711.377 (3)
C28—H280.9500C70—H700.9500
C29—C301.417 (2)C71—C721.410 (3)
C29—H290.9500C71—H710.9500
C30—C311.454 (2)C72—C731.459 (2)
C31—C321.443 (2)C73—C741.436 (2)
C32—H320.9500C74—H740.9500
C33—C421.532 (2)C75—C801.533 (2)
C33—C341.536 (2)C75—C841.538 (2)
C33—C381.538 (2)C75—C761.539 (2)
C34—C351.532 (2)C76—C771.536 (2)
C34—H34A0.9900C76—H76A0.9900
C34—H34B0.9900C76—H76B0.9900
C35—C391.532 (3)C77—C781.531 (2)
C35—C361.533 (3)C77—C831.534 (2)
C35—H351.0000C77—H771.0000
C36—C371.531 (3)C78—C791.532 (3)
C36—H36A0.9900C78—H78A0.9900
C36—H36B0.9900C78—H78B0.9900
C37—C401.529 (3)C79—C811.531 (3)
C37—C381.539 (2)C79—C801.533 (2)
C37—H371.0000C79—H791.0000
C38—H38A0.9900C80—H80A0.9900
C38—H38B0.9900C80—H80B0.9900
C39—C411.528 (3)C81—C821.533 (3)
C39—H39A0.9900C81—H81A0.9900
C39—H39B0.9900C81—H81B0.9900
C40—C411.531 (3)C82—C831.530 (3)
C40—H40A0.9900C82—C841.543 (2)
C40—H40B0.9900C82—H821.0000
C41—C421.539 (2)C83—H83A0.9900
C41—H41A1.0000C83—H83B0.9900
C42—H42A0.9900C84—H84A0.9900
C42—H42B0.9900C84—H84B0.9900
O1—Co1—O2115.23 (5)O3—Co2—O4114.40 (5)
O1—Co1—N194.93 (5)O3—Co2—N394.94 (5)
O2—Co1—N1117.15 (5)O3—Co2—N4116.97 (5)
O1—Co1—N2115.95 (5)O4—Co2—N3115.20 (5)
O2—Co1—N293.16 (5)O4—Co2—N494.63 (5)
N1—Co1—N2122.20 (6)N3—Co2—N4122.25 (6)
C22—O2—Co1121.77 (11)C43—O3—Co2123.99 (10)
C1—O1—Co1126.36 (11)C64—O4—Co2125.92 (11)
C11—N1—C12119.94 (14)C53—N3—C54119.82 (13)
C11—N1—Co1121.19 (11)C53—N3—Co2120.68 (11)
C12—N1—Co1118.86 (10)C54—N3—Co2119.41 (10)
C32—N2—C33120.42 (14)C74—N4—C75116.28 (13)
C32—N2—Co1119.07 (11)C74—N4—Co2121.06 (11)
C33—N2—Co1120.51 (10)C75—N4—Co2122.59 (10)
O1—C1—C10124.93 (15)O3—C43—C52125.09 (15)
O1—C1—C2116.18 (15)O3—C43—C44116.04 (15)
C10—C1—C2118.88 (15)C52—C43—C44118.87 (15)
C3—C2—C1121.71 (16)C45—C44—C43121.92 (16)
C3—C2—H2119.1C45—C44—H44119.0
C1—C2—H2119.1C43—C44—H44119.0
C2—C3—C4121.53 (16)C44—C45—C46121.48 (16)
C2—C3—H3119.2C44—C45—H45119.3
C4—C3—H3119.2C46—C45—H45119.3
C5—C4—C9120.22 (16)C47—C46—C51120.43 (15)
C5—C4—C3120.82 (16)C47—C46—C45120.80 (15)
C9—C4—C3118.94 (15)C51—C46—C45118.76 (15)
C6—C5—C4121.44 (16)C48—C47—C46121.45 (16)
C6—C5—H5119.3C48—C47—H47119.3
C4—C5—H5119.3C46—C47—H47119.3
C5—C6—C7119.04 (16)C47—C48—C49118.71 (16)
C5—C6—H6120.5C47—C48—H48120.6
C7—C6—H6120.5C49—C48—H48120.6
C8—C7—C6120.70 (17)C50—C49—C48121.30 (17)
C8—C7—H7119.7C50—C49—H49119.4
C6—C7—H7119.7C48—C49—H49119.4
C7—C8—C9122.00 (16)C49—C50—C51121.70 (16)
C7—C8—H8119.0C49—C50—H50119.2
C9—C8—H8119.0C51—C50—H50119.2
C8—C9—C4116.53 (15)C50—C51—C46116.39 (15)
C8—C9—C10123.89 (15)C50—C51—C52123.94 (15)
C4—C9—C10119.55 (15)C46—C51—C52119.66 (15)
C1—C10—C11122.76 (15)C43—C52—C53122.64 (15)
C1—C10—C9119.27 (15)C43—C52—C51119.27 (15)
C11—C10—C9117.87 (15)C53—C52—C51118.01 (15)
N1—C11—C10128.12 (16)N3—C53—C52127.69 (15)
N1—C11—H11115.9N3—C53—H53116.2
C10—C11—H11115.9C52—C53—H53116.2
N1—C12—C21115.87 (13)N3—C54—C55115.18 (13)
N1—C12—C13105.69 (13)N3—C54—C59107.40 (13)
C21—C12—C13109.11 (14)C55—C54—C59108.96 (14)
N1—C12—C18108.36 (13)N3—C54—C63107.59 (13)
C21—C12—C18108.13 (14)C55—C54—C63108.29 (13)
C13—C12—C18109.56 (14)C59—C54—C63109.32 (13)
C14—C13—C12110.64 (14)C54—C55—C56109.89 (13)
C14—C13—H13A109.5C54—C55—H55A109.7
C12—C13—H13A109.5C56—C55—H55A109.7
C14—C13—H13B109.5C54—C55—H55B109.7
C12—C13—H13B109.5C56—C55—H55B109.7
H13A—C13—H13B108.1H55A—C55—H55B108.2
C17—C14—C15110.40 (16)C57—C56—C60110.09 (15)
C17—C14—C13108.84 (15)C57—C56—C55109.65 (14)
C15—C14—C13108.88 (15)C60—C56—C55109.34 (14)
C17—C14—H14109.6C57—C56—H56109.2
C15—C14—H14109.6C60—C56—H56109.2
C13—C14—H14109.6C55—C56—H56109.2
C14—C15—C16109.54 (15)C56—C57—C58109.03 (14)
C14—C15—H15A109.8C56—C57—H57A109.9
C16—C15—H15A109.8C58—C57—H57A109.9
C14—C15—H15B109.8C56—C57—H57B109.9
C16—C15—H15B109.8C58—C57—H57B109.9
H15A—C15—H15B108.2H57A—C57—H57B108.3
C19—C16—C15109.78 (16)C62—C58—C57109.56 (15)
C19—C16—C18108.89 (15)C62—C58—C59109.35 (15)
C15—C16—C18109.59 (15)C57—C58—C59109.30 (14)
C19—C16—H16109.5C62—C58—H58109.5
C15—C16—H16109.5C57—C58—H58109.5
C18—C16—H16109.5C59—C58—H58109.5
C14—C17—C20109.55 (15)C54—C59—C58110.28 (14)
C14—C17—H17A109.8C54—C59—H59A109.6
C20—C17—H17A109.8C58—C59—H59A109.6
C14—C17—H17B109.8C54—C59—H59B109.6
C20—C17—H17B109.8C58—C59—H59B109.6
H17A—C17—H17B108.2H59A—C59—H59B108.1
C12—C18—C16109.87 (14)C61—C60—C56109.07 (14)
C12—C18—H18A109.7C61—C60—H60A109.9
C16—C18—H18A109.7C56—C60—H60A109.9
C12—C18—H18B109.7C61—C60—H60B109.9
C16—C18—H18B109.7C56—C60—H60B109.9
H18A—C18—H18B108.2H60A—C60—H60B108.3
C16—C19—C20109.60 (15)C60—C61—C63109.44 (14)
C16—C19—H19A109.7C60—C61—C62109.29 (15)
C20—C19—H19A109.7C63—C61—C62109.75 (14)
C16—C19—H19B109.7C60—C61—H61109.5
C20—C19—H19B109.7C63—C61—H61109.5
H19A—C19—H19B108.2C62—C61—H61109.5
C17—C20—C19109.64 (16)C58—C62—C61109.67 (14)
C17—C20—C21109.43 (16)C58—C62—H62A109.7
C19—C20—C21109.43 (15)C61—C62—H62A109.7
C17—C20—H20109.4C58—C62—H62B109.7
C19—C20—H20109.4C61—C62—H62B109.7
C21—C20—H20109.4H62A—C62—H62B108.2
C12—C21—C20109.54 (14)C61—C63—C54110.17 (14)
C12—C21—H21A109.8C61—C63—H63A109.6
C20—C21—H21A109.8C54—C63—H63A109.6
C12—C21—H21B109.8C61—C63—H63B109.6
C20—C21—H21B109.8C54—C63—H63B109.6
H21A—C21—H21B108.2H63A—C63—H63B108.1
O2—C22—C31124.78 (15)O4—C64—C73124.69 (15)
O2—C22—C23116.39 (15)O4—C64—C65116.66 (16)
C31—C22—C23118.81 (16)C73—C64—C65118.63 (16)
C24—C23—C22121.34 (17)C66—C65—C64121.26 (18)
C24—C23—H23119.3C66—C65—H65119.4
C22—C23—H23119.3C64—C65—H65119.4
C23—C24—C25121.70 (17)C65—C66—C67122.16 (17)
C23—C24—H24119.1C65—C66—H66118.9
C25—C24—H24119.1C67—C66—H66118.9
C26—C25—C24120.98 (16)C68—C67—C66121.41 (17)
C26—C25—C30119.98 (17)C68—C67—C72119.76 (18)
C24—C25—C30119.04 (16)C66—C67—C72118.79 (16)
C27—C26—C25121.35 (17)C69—C68—C67121.75 (19)
C27—C26—H26119.3C69—C68—H68119.1
C25—C26—H26119.3C67—C68—H68119.1
C26—C27—C28119.25 (17)C68—C69—C70118.81 (18)
C26—C27—H27120.4C68—C69—H69120.6
C28—C27—H27120.4C70—C69—H69120.6
C29—C28—C27120.68 (18)C71—C70—C69121.1 (2)
C29—C28—H28119.7C71—C70—H70119.5
C27—C28—H28119.7C69—C70—H70119.5
C28—C29—C30121.78 (17)C70—C71—C72121.64 (19)
C28—C29—H29119.1C70—C71—H71119.2
C30—C29—H29119.1C72—C71—H71119.2
C29—C30—C25116.92 (16)C71—C72—C67116.92 (16)
C29—C30—C31123.84 (16)C71—C72—C73123.71 (16)
C25—C30—C31119.23 (16)C67—C72—C73119.34 (16)
C22—C31—C32121.74 (15)C64—C73—C74122.65 (15)
C22—C31—C30119.71 (15)C64—C73—C72119.65 (15)
C32—C31—C30118.09 (15)C74—C73—C72117.69 (15)
N2—C32—C31127.25 (16)N4—C74—C73128.48 (16)
N2—C32—H32116.4N4—C74—H74115.8
C31—C32—H32116.4C73—C74—H74115.8
N2—C33—C42115.05 (13)N4—C75—C80108.12 (13)
N2—C33—C34107.43 (13)N4—C75—C84112.62 (13)
C42—C33—C34108.71 (14)C80—C75—C84108.37 (13)
N2—C33—C38107.47 (13)N4—C75—C76109.25 (13)
C42—C33—C38108.98 (14)C80—C75—C76108.52 (13)
C34—C33—C38109.06 (13)C84—C75—C76109.87 (14)
C35—C34—C33110.33 (14)C77—C76—C75110.22 (13)
C35—C34—H34A109.6C77—C76—H76A109.6
C33—C34—H34A109.6C75—C76—H76A109.6
C35—C34—H34B109.6C77—C76—H76B109.6
C33—C34—H34B109.6C75—C76—H76B109.6
H34A—C34—H34B108.1H76A—C76—H76B108.1
C39—C35—C34109.61 (15)C78—C77—C83109.92 (14)
C39—C35—C36109.33 (16)C78—C77—C76108.90 (14)
C34—C35—C36109.37 (15)C83—C77—C76109.11 (14)
C39—C35—H35109.5C78—C77—H77109.6
C34—C35—H35109.5C83—C77—H77109.6
C36—C35—H35109.5C76—C77—H77109.6
C37—C36—C35109.23 (14)C77—C78—C79109.62 (14)
C37—C36—H36A109.8C77—C78—H78A109.7
C35—C36—H36A109.8C79—C78—H78A109.7
C37—C36—H36B109.8C77—C78—H78B109.7
C35—C36—H36B109.8C79—C78—H78B109.7
H36A—C36—H36B108.3H78A—C78—H78B108.2
C40—C37—C36109.98 (15)C81—C79—C78109.46 (15)
C40—C37—C38109.15 (15)C81—C79—C80109.03 (14)
C36—C37—C38109.70 (15)C78—C79—C80109.51 (14)
C40—C37—H37109.3C81—C79—H79109.6
C36—C37—H37109.3C78—C79—H79109.6
C38—C37—H37109.3C80—C79—H79109.6
C33—C38—C37109.75 (14)C75—C80—C79110.57 (14)
C33—C38—H38A109.7C75—C80—H80A109.5
C37—C38—H38A109.7C79—C80—H80A109.5
C33—C38—H38B109.7C75—C80—H80B109.5
C37—C38—H38B109.7C79—C80—H80B109.5
H38A—C38—H38B108.2H80A—C80—H80B108.1
C41—C39—C35109.38 (15)C79—C81—C82109.61 (14)
C41—C39—H39A109.8C79—C81—H81A109.7
C35—C39—H39A109.8C82—C81—H81A109.7
C41—C39—H39B109.8C79—C81—H81B109.7
C35—C39—H39B109.8C82—C81—H81B109.7
H39A—C39—H39B108.2H81A—C81—H81B108.2
C37—C40—C41109.28 (15)C83—C82—C81109.61 (15)
C37—C40—H40A109.8C83—C82—C84109.54 (15)
C41—C40—H40A109.8C81—C82—C84109.31 (15)
C37—C40—H40B109.8C83—C82—H82109.5
C41—C40—H40B109.8C81—C82—H82109.5
H40A—C40—H40B108.3C84—C82—H82109.5
C39—C41—C40109.48 (15)C82—C83—C77109.77 (14)
C39—C41—C42109.80 (16)C82—C83—H83A109.7
C40—C41—C42109.43 (15)C77—C83—H83A109.7
C39—C41—H41A109.4C82—C83—H83B109.7
C40—C41—H41A109.4C77—C83—H83B109.7
C42—C41—H41A109.4H83A—C83—H83B108.2
C33—C42—C41109.89 (14)C75—C84—C82109.50 (14)
C33—C42—H42A109.7C75—C84—H84A109.8
C41—C42—H42A109.7C82—C84—H84A109.8
C33—C42—H42B109.7C75—C84—H84B109.8
C41—C42—H42B109.7C82—C84—H84B109.8
H42A—C42—H42B108.2H84A—C84—H84B108.2
Co1—O11.9051 (12)
Co1—O21.9192 (12)
Co1—N11.9962 (14)
Co1—N22.0019 (14)
Co2—O31.9139 (12)
Co2—O41.9194 (12)
Co2—N31.9945 (13)
Co2—N41.9849 (14)
O1—Co1—O2115.23 (5)
O1—Co1—N194.93 (5)
O2—Co1—N1117.15 (5)
O1—Co1—N2115.95 (5)
O2—Co1—N293.16 (5)
N1—Co1—N2122.20 (6)
O3—Co2—O4114.40 (5)
O3—Co2—N394.94 (5)
O3—Co2—N4116.97 (5)
O4—Co2—N3115.20 (5)
O4—Co2—N494.63 (5)
N3—Co2—N4122.25 (6)
  1 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

  1 in total
  1 in total

1.  Synthesis, Characterization, Crystal Structure, and DFT Study of a New Square Planar Cu(II) Complex Containing Bulky Adamantane Ligand.

Authors:  Monther A Khanfar; Areej M Jaber; Murad A AlDamen; Raed A Al-Qawasmeh
Journal:  Molecules       Date:  2018-03-20       Impact factor: 4.411

  1 in total

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