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. 2016 May 26;72(Pt 3):372–380. doi: 10.1107/S2052520616005503

Table 1. Experimental and crystallographic data.

Crystal data
Chemical formula Co(C12H30N8)(NO3)3
M r 531.4
Crystal system, superspace group Monoclinic c-unique, C211σ20)0
Temperature (K) 95
Wavevector q = 0.166667a*
a, b, c (Å) 8.4283 (1), 14.5984 (1), 15.7057 (1)
γ (°) 89.9943 (3)
V3) 1932.42 (3)
Z 4
Radiation type Synchrotron, λ = 0.50917 Å
μ (mm−1) 0.39
Crystal size (mm) 0.25 × 0.13 × 0.10
Commensurate section t 0 = 0
Supercell 6a × b × c
Supercell space group P21
   
Diffraction data
(sin θ/λ)max−1) 0.83777
Δφ, Δω (°) 1
Exposure time (s) 4, 10, 80
Absorption correction Empirical, multiscan
Criterion of observability I > 3σ(I)
Unique reflections
 All (obs/all) 19 292/59 443
 Main (obs/all) 7916/8468
 Satellites (obs/all) 11 376/50 975
R int (obs/all) 0.0183/0.0225
   
Refinement
GoF (obs/all) 2.11/1.32
R obs/wR all 0.0493/0.0662
No. of parameters 865
H-atom treatment mixed
Twin volumes (1, 2) 0.163 (2), 0.1480 (11)
(3, 4) 0.1845 (11), 0.1384 (11)
(5, 6) 0.1731 (11), 0.1932 (11)
Twin matrices (2) Inline graphicInline graphicInline graphic
(3) Inline graphicInline graphicInline graphic
(4) Inline graphicInline graphicInline graphic
(5) Inline graphicInline graphicInline graphic
(6) Inline graphicInline graphicInline graphic
Δρmin, Δρmax (e Å−3) −0.60, 0.58