Blocking Assay:Article Title: Decacarbonyl[μ4-(ethane-1,2-diyldinitrilo)tetrakis(methanethiolato)]bis(triphenylphosphane)tetrairon(2Fe—Fe)
Article Snippet: .. Decacarbonyl[μ4-(ethane-1,2-diyldinitrilo)tetrakis(methanethiolato)] bis(triphenylphosphane)tetrairon(2 Fe—Fe) Crystal data [Fe4(C6H12N2S4)(C18H15P)2(CO)10] Z = 1 Mr = 1268.46 F(000) = 646 Triclinic, P1 Dx = 1.579 Mg m−3 Hall symbol: -P 1 Mo Kα radiation, λ = 0.71073 Å a = 10.854 (2) Å Cell parameters from 1603 reflections b = 11.995 (2) Å θ = 2.4–22.1° c = 12.202 (3) Å μ = 1.34 mm−1 α = 63.257 (3)° T = 296 K β = 71.881 (3)° Block, red γ = 74.736 (3)° 0.30 × 0.20 × 0.15 mm V = 1334.0 (5) Å3 Data collection Bruker SMART CCD area-detector diffractometer 5124 independent reflections Radiation source: fine-focus sealed tube 3098 reflections with I > 2σ(I) graphite Rint = 0.072 phi and ω scans θmax = 26.1°, θmin = 1.9° Absorption correction: multi-scan (SADABS; Sheldrick, 1996) h = −13→11 Tmin = 0.732, Tmax = 0.818 k = −14→13 7640 measured reflections l = −14→15 Refinement Refinement on F2 Primary atom site location: structure-invariant direct methods Least-squares matrix: full Secondary atom site location: difference Fourier map R[F2 > 2σ(F2)] = 0.055 Hydrogen site location: inferred from neighbouring sites wR(F2) = 0.090 H-atom parameters constrained supplementary materials sup-3 S = 1.01 w = 1/[σ2(Fo2) + (0.005P)2] where P = (Fo2 + 2Fc2)/3 5124 reflections (Δ/σ)max < 0.001 334 parameters Δρmax = 0.56 e Å−3 0 restraints Δρmin = −0.61 e Å−3 Special details Geometry. ..
Article Title: Bis(μ-2-carboxy-5-nitrobenzoato-κ2O1:O1)bis[(2,2′-bipyridine-κ2N:N′)chloridocopper(II)] dihydrate
Article Snippet: .. Displacement ellipsoids are drawn at the 30% probability level. supplementary materials sup-2 Bis(μ-2-carboxy-5-nitrobenzoato-κ2O1:O1)bis[(2,2'- bipyridine-κ2N:N')chloridocopper(II)] dihydrate Crystal data [Cu2(C8H4NO6)2Cl2(C10H8N2)2]·2H2O Z = 2 Mr = 966.62 F(000) = 980 Triclinic, P1 Dx = 1.714 Mg m−3 Hall symbol: -P 1 Mo Kα radiation, λ = 0.71073 Å a = 9.1090 (12) Å Cell parameters from 2695 reflections b = 12.3571 (17) Å θ = 2.3–22.0° c = 17.024 (2) Å μ = 1.36 mm−1 α = 92.684 (2)° T = 293 K β = 101.551 (2)° Block, blue γ = 92.493 (2)° 0.12 × 0.10 × 0.08 mm V = 1872.6 (4) Å3 Data collection Bruker SMART CCD area-detector diffractometer 6505 independent reflections Radiation source: fine-focus sealed tube 4541 reflections with I > 2σ(I) graphite Rint = 0.036 Detector resolution: 0 pixels mm-1 θmax = 25.0°, θmin = 2.1° phi and ω scans h = −10→10 Absorption correction: multi-scan (SADABS; Sheldrick, 2003) k = −14→14 Tmin = 0.854, Tmax = 0.899 l = −20→20 13021 measured reflections Refinement Refinement on F2 Primary atom site location: structure-invariant direct methods Least-squares matrix: full Secondary atom site location: difference Fourier map R[F2 > 2σ(F2)] = 0.052 Hydrogen site location: inferred from neighbouring sites wR(F2) = 0.149 H atoms treated by a mixture of independent and constrained refinement S = 1.05 w = 1/[σ2(Fo2) + (0.0779P)2 + 0.7569P] where P = (Fo2 + 2Fc2)/3 supplementary materials sup-3 ..
Article Title: (Nitrato-κ2O,O′)bis(tryptanthrin-κN)silver(I)
Article Snippet: .. Bis(indolo[2,1-b]quinazoline-6,12-dione-κN)(nitrato- κ2O,O')silver(I) Crystal data [Ag(NO3)(C15H8N2O2)2] Z = 2 Mr = 666.35 F(000) = 668 Triclinic, P1 Dx = 1.815 Mg m−3 a = 8.0598 (19) Å Mo Kα radiation, λ = 0.71074 Å b = 10.873 (3) Å Cell parameters from 9843 reflections c = 14.541 (3) Å θ = 3.2–80.9° α = 76.010 (4)° μ = 0.89 mm−1 β = 81.019 (4)° T = 150 K γ = 84.447 (4)° Block, yellow V = 1219.0 (5) Å3 0.34 × 0.26 × 0.22 mm Data collection Bruker SMART 1000 CCD diffractometer 5150 independent reflections Radiation source: fine-focus sealed tube 3893 reflections with I > 2σ(I) graphite Rint = 0.034 ω scans θmax = 27.1°, θmin = 1.5° Absorption correction: multi-scan (SADABS; Sheldrick, 2004) h = −10→10 Tmin = 0.626, Tmax = 1.000 k = −13→13 9843 measured reflections l = −18→18 supplementary materials sup-3 Refinement Refinement on F2 Primary atom site location: structure-invariant direct methods Least-squares matrix: full Secondary atom site location: difference Fourier map R[F2 > 2σ(F2)] = 0.043 Hydrogen site location: inferred from neighbouring sites wR(F2) = 0.108 H-atom parameters constrained S = 1.06 w = 1/[σ2(Fo2) + (0.0565P)2] where P = (Fo2 + 2Fc2)/3 5150 reflections (Δ/σ)max = 0.001 388 parameters Δρmax = 1.08 e Å−3 0 restraints Δρmin = −0.63 e Å−3 Special details Geometry. ..
Article Title: Bis[2-(1-iminoethyl)phenolato-κ2N,O]nickel(II)
Article Snippet: .. Unlabeled atoms are related to the labeled ones by the symmetry operation (1 - x, 1 - y, 1 - z). supplementary materials sup-2 Bis[2-(1-iminoethyl)phenolato-κ2N,O]nickel(II) Crystal data [Ni(C8H8NO)2] Z = 3 Mr = 327.02 F(000) = 510 Triclinic, P1 Dx = 1.453 Mg m−3 a = 9.1084 (10) Å Mo Kα radiation, λ = 0.71073 Å b = 11.3612 (16) Å Cell parameters from 772 reflections c = 11.8249 (18) Å θ = 2.3–24.5° α = 101.006 (3)° μ = 1.30 mm−1 β = 93.049 (3)° T = 298 K γ = 109.777 (3)° Block, red V = 1121.1 (3) Å3 0.20 × 0.20 × 0.18 mm Data collection Bruker APEXII CCD area-detector diffractometer 4190 independent reflections Radiation source: fine-focus sealed tube 2297 reflections with I > 2σ(I) graphite Rint = 0.044 ω scans θmax = 25.7°, θmin = 1.8° Absorption correction: multi-scan (SADABS; Sheldrick, 2004) h = −11→11 Tmin = 0.781, Tmax = 0.799 k = −13→13 6121 measured reflections l = −13→14 Refinement Refinement on F2 Primary atom site location: structure-invariant direct methods Least-squares matrix: full Secondary atom site location: difference Fourier map R[F2 > 2σ(F2)] = 0.062 Hydrogen site location: inferred from neighbouring sites wR(F2) = 0.146 H atoms treated by a mixture of independent and constrained refinement S = 0.99 w = 1/[σ2(Fo2) + (0.0585P)2] where P = (Fo2 + 2Fc2)/3 4190 reflections (Δ/σ)max < 0.001 298 parameters Δρmax = 0.48 e Å−3 3 restraints Δρmin = −0.39 e Å−3 Special details Geometry. ..
other:Article Title: 1-Benzyl-3-methyl-3′,5′-diphenylspiro[quinoxaline-2(1H),2′(3′H)-1,3,4-thiadiazole]
Article Snippet: 1-benzyl-3-methyl-3',5'-diphenyl-1H,3'H-spiro[quinoxaline-2,2'- [1,3,4]thiadiazole] Crystal data C29H24N4S Z = 4 Mr = 460.58 F(000) = 968 Triclinic, P1 Dx = 1.284 Mg m−3 Hall symbol: -P 1 Mo Kα radiation, λ = 0.71073 Å a = 13.5441 (2) Å Cell parameters from 9950 reflections b = 14.8971 (2) Å θ = 2.5–30.7° c = 15.0149 (2) Å μ = 0.16 mm−1 α = 66.431 (1)° T = 293 K β = 63.921 (1)° Prism, colorless γ = 65.275 (1)° 0.35 × 0.34 × 0.17 mm V = 2383.45 (6) Å3 Data collection Bruker APEX DUO diffractometer 14918 independent reflections Radiation source: fine-focus sealed tube 10508 reflections with I > 2σ(I) graphite Rint = 0.030 ω scans θmax = 30.8°, θmin = 1.6° Absorption correction: multi-scan (SADABS; Sheldrick, 1996) h = −19→19 Tmin = 0.946, Tmax = 0.973 k = −21→21 69257 measured reflections l = −21→21 Refinement Refinement on F2 Primary atom site location: structure-invariant direct methods Least-squares matrix: full Secondary atom site location: difference Fourier map R[F2 > 2σ(F2)] = 0.045 Hydrogen site location: inferred from neighbouring sites wR(F2) = 0.135 H-atom parameters constrained S = 1.01 w = 1/[σ2(Fo2) + (0.0622P)2 + 0.5234P] where P = (Fo2 + 2Fc2)/3 14918 reflections (Δ/σ)max = 0.001 609 parameters Δρmax = 0.27 e Å−3 supplementary materials sup-3
Article Title: 4-[(4′-Chloromethyl-[1,1′-biphenyl]-4-yl)methyl]bis(dimethylglyoximato-κ2N,N′)(pyridine-κN)cobalt(III)
Article Snippet: 4-[(4'-Chloromethyl-[1,1'-biphenyl]-4-yl)methyl]bis(dimethylglyoximato- κ2N,N')(pyridine-κN)cobalt(III) Crystal data [Co(C14H14Cl)(C4H6N2O2)2(C5H5N)] Z = 2 Mr = 583.95 F(000) = 608 Triclinic, P1 Dx = 1.464 Mg m−3 Hall symbol: -P 1 Mo Kα radiation, λ = 0.71073 Å a = 9.1208 (15) Å Cell parameters from 2484 reflections b = 11.3999 (19) Å θ = 2.8–27.6° c = 13.661 (2) Å μ = 0.79 mm−1 α = 72.869 (3)° T = 100 K β = 77.504 (3)° Prism, orange γ = 87.276 (3)° 0.32 × 0.28 × 0.26 mm V = 1325.1 (4) Å3 Data collection Bruker SMART CCD area-detector diffractometer 4789 independent reflections Radiation source: fine-focus sealed tube 3996 reflections with I > 2σ(I) graphite Rint = 0.022 phi and ω scans θmax = 25.5°, θmin = 2.1° Absorption correction: multi-scan h = −11→11 supplementary materials sup-3 (SADABS; Sheldrick, 2004) Tmin = 0.786, Tmax = 0.821 k = −13→13 7047 measured reflections l = −9→16 Refinement Refinement on F2 Primary atom site location: structure-invariant direct methods Least-squares matrix: full Secondary atom site location: difference Fourier map R[F2 > 2σ(F2)] = 0.047 Hydrogen site location: inferred from neighbouring sites wR(F2) = 0.125 H-atom parameters constrained S = 1.04 w = 1/[σ2(Fo2) + (0.0624P)2 + 0.7675P] where P = (Fo2 + 2Fc2)/3 4789 reflections (Δ/σ)max = 0.014 349 parameters Δρmax = 0.65 e Å−3 0 restraints Δρmin = −0.43 e Å−3 Special details Geometry.
Article Title: One-Step Simple Preparation of Catalytic Initiators for Catalyst-Transfer Kumada Polymerization: Synthesis of Defect-Free Polythiophenes
Article Snippet: Crystal data C27H26Br2NiP2 Z = 2 Mr = 630.95 F(000) = 632 Triclinic, P1 Dx = 1.697 Mg m−3 Hall symbol: -P 1 Mo Kα radiation, λ = 0.71073 Å a = 8.5354 (12) Å Cell parameters from 2242 reflections b = 10.5677 (15) Å θ = 2.7–26.3° c = 14.4294 (16) Å μ = 4.17 mm−1 α = 88.424 (6)° T = 90 K β = 80.844 (6)° Plate, orange γ = 74.004 (6)° 0.18 × 0.15 × 0.05 mm V = 1235.0 (3) Å3 Data collection Bruker Kappa APEX-II DUO diffractometer 4766 independent reflections Radiation source: fine-focus sealed tube 3544 reflections with I > 2σ(I) TRIUMPH curved graphite Rint = 0.028 φ and ω scans θmax = 26.4°, θmin = 2.0° Absorption correction: multi-scan SADABS (Sheldrick, 2004) h = −10→10 Tmin = 0.521, Tmax = 0.819 k = −12→13 7469 measured reflections l = −18→17 Refinement Refinement on F2 Primary atom site location: structure-invariant direct methods Least-squares matrix: full Secondary atom site location: difference Fourier map R[F2 > 2σ(F2)] = 0.038 Hydrogen site location: inferred from neighbouring sites wR(F2) = 0.089 H-atom parameters constrained w = 1/[σ2(Fo2) + (0.0435P)2] S = 0.99 where P = (Fo2 + 2Fc2)/3 4766 reflections (Δ/σ)max = 0.001 289 parameters Δρmax = 0.79 e Å−3 0 restraints Δρmin = −0.65 e Å−3 Special details Geometry.
Article Title: Bis(2-chloro-1,10-phenanthroline-κ2N,N′)(thiocyanato-κN)zinc (2-chloro-1,10-phenanthroline-κ2N,N′)tris(thiocyanato-κN)zincate
Article Snippet: Bis(2-chloro-1,10-phenanthroline-κ2N,N')(thiocyanato- κN)zinc (2-chloro-1,10-phenanthrolineκ2N,N')tris(thiocyanato-κN)zincate Crystal data [Zn(NCS)(C12H7ClN2)2][Zn(NCS)3(C12H7ClN2)] Z = 4 Mr = 1007.00 F(000) = 2024 Triclinic, P1 Dx = 1.586 Mg m−3 Hall symbol: -P 1 Mo Kα radiation, λ = 0.71073 Å a = 15.259 (2) Å Cell parameters from 4824 reflections b = 17.957 (3) Å θ = 2.2–23.6° c = 18.665 (3) Å μ = 1.57 mm−1 α = 111.163 (2)° T = 298 K β = 98.201 (2)° Prism, yellow γ = 111.273 (2)° 0.50 × 0.26 × 0.19 mm V = 4218.5 (10) Å3 Data collection Bruker SMART APEX CCD diffractometer 17019 independent reflections Radiation source: fine-focus sealed tube 9850 reflections with I > 2σ(I) graphite Rint = 0.022 φ and ω scans θmax = 26.5°, θmin = 1.2° Absorption correction: multi-scan (SADABS; Sheldrick, 1996) h = −11→19 Tmin = 0.508, Tmax = 0.755 k = −22→21 24046 measured reflections l = −22→23 Refinement Refinement on F2 Primary atom site location: structure-invariant direct methods Least-squares matrix: full Secondary atom site location: difference Fourier map R[F2 > 2σ(F2)] = 0.072 Hydrogen site location: inferred from neighbouring sites wR(F2) = 0.250 H-atom parameters constrained S = 1.09 w = 1/[σ2(Fo2) + (0.1377P)2] supplementary materials sup-3 where P = (Fo2 + 2Fc2)/3 17019 reflections (Δ/σ)max = 0.003 1063 parameters Δρmax = 1.87 e Å−3 0 restraints Δρmin = −0.86 e Å−3 Special details Geometry.
Labeling:Article Title: Bis[2-(1-iminoethyl)phenolato-κ2N,O]nickel(II)
Article Snippet: .. Unlabeled atoms are related to the labeled ones by the symmetry operation (1 - x, 1 - y, 1 - z). supplementary materials sup-2 Bis[2-(1-iminoethyl)phenolato-κ2N,O]nickel(II) Crystal data [Ni(C8H8NO)2] Z = 3 Mr = 327.02 F(000) = 510 Triclinic, P1 Dx = 1.453 Mg m−3 a = 9.1084 (10) Å Mo Kα radiation, λ = 0.71073 Å b = 11.3612 (16) Å Cell parameters from 772 reflections c = 11.8249 (18) Å θ = 2.3–24.5° α = 101.006 (3)° μ = 1.30 mm−1 β = 93.049 (3)° T = 298 K γ = 109.777 (3)° Block, red V = 1121.1 (3) Å3 0.20 × 0.20 × 0.18 mm Data collection Bruker APEXII CCD area-detector diffractometer 4190 independent reflections Radiation source: fine-focus sealed tube 2297 reflections with I > 2σ(I) graphite Rint = 0.044 ω scans θmax = 25.7°, θmin = 1.8° Absorption correction: multi-scan (SADABS; Sheldrick, 2004) h = −11→11 Tmin = 0.781, Tmax = 0.799 k = −13→13 6121 measured reflections l = −13→14 Refinement Refinement on F2 Primary atom site location: structure-invariant direct methods Least-squares matrix: full Secondary atom site location: difference Fourier map R[F2 > 2σ(F2)] = 0.062 Hydrogen site location: inferred from neighbouring sites wR(F2) = 0.146 H atoms treated by a mixture of independent and constrained refinement S = 0.99 w = 1/[σ2(Fo2) + (0.0585P)2] where P = (Fo2 + 2Fc2)/3 4190 reflections (Δ/σ)max < 0.001 298 parameters Δρmax = 0.48 e Å−3 3 restraints Δρmin = −0.39 e Å−3 Special details Geometry. ..
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