#------------------------------------------------------------------------------ #$Date: 2008-03-28 08:27:15 +0000 (Fri, 28 Mar 2008) $ #$Revision: 315 $ #$URL: svn://www.crystallography.net/cod/cif/1/1100918.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100918 _journal_name_full 'Journal of the American Chemical Society' _journal_year 1981 _journal_volume 103 _journal_page_first 5805 _journal_page_last 5812 _publ_section_title ; Crystalline state reaction of cobaloxime complexes by x-ray exposure. 1. Direct observation of cobalt-carbon bond cleavage in [(R)-1-cyanoethyl][(S)-(-)-.alpha.-methylbenzylamine] bis(dimethylglyoximato)cobalt(III) ; loop_ _publ_author_name 'Yuji Ohashi' 'Kazunori Yanagi' 'Toshiharu Kurihara' 'Yoshio Sasada' 'Yoshiaki Ohgo' _chemical_formula_sum 'C19 H29 Co1 N6 O4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 8.638 _cell_length_b 13.833 _cell_length_c 9.537 _cell_angle_alpha 90 _cell_angle_beta 99.06 _cell_angle_gamma 90 _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Co 1.33 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Co1 Co 0.00750 0.25000 0.26950 N1 N 0.16660 0.15510 0.29220 N2 N 0.01220 0.22320 0.46390 N3 N -0.15420 0.34340 0.24460 N4 N 0.00460 0.27750 0.07580 O1 O 0.24160 0.12700 0.18550 O2 O -0.09040 0.26160 0.54130 O3 O -0.23870 0.36410 0.34580 O4 O 0.10350 0.23370 -0.00340 C1 C 0.20390 0.11820 0.41730 C2 C 0.11090 0.15870 0.52000 C3 C -0.18660 0.38110 0.11970 C4 C -0.09170 0.34360 0.01840 C5 C 0.32810 0.04300 0.45440 C6 C 0.12490 0.12270 0.67060 C7 C -0.31870 0.44990 0.07540 C8 C -0.10440 0.37580 -0.13250 N5 N -0.16290 0.14220 0.23420 C9 C -0.20320 0.08780 0.10030 C10 C -0.28600 -0.00770 0.13100 C11 C -0.30360 0.14390 -0.01240 C12 C -0.44060 0.18960 0.00710 C13 C -0.53490 0.23640 -0.10150 C14 C -0.49120 0.23560 -0.23620 C15 C -0.36410 0.18950 -0.26090 C16 C -0.26810 0.14330 -0.15140 C17 C 0.17150 0.35600 0.31970 C18 C 0.13490 0.41510 0.43680 N6 N 0.10820 0.46550 0.51960 C19 C 0.33090 0.34040 0.30750 H1 H 0.14200 0.18300 0.03400 H2 H -0.16200 0.29900 0.46800 H3 H 0.33200 0.01000 0.53300 H4 H 0.40600 0.07600 0.42500 H5 H 0.32000 -0.00300 0.40000 H6 H 0.02500 0.09600 0.68000 H7 H 0.10800 0.17500 0.70900 H8 H 0.22800 0.13200 0.70800 H9 H -0.36300 0.47200 0.16300 H10 H -0.26800 0.51100 0.07200 H11 H -0.38600 0.44100 -0.00300 H12 H -0.10500 0.44300 -0.15100 H13 H -0.16500 0.33600 -0.20200 H14 H -0.04300 0.36200 -0.18400 H15 H -0.15000 0.08500 0.28900 H16 H -0.24900 0.17500 0.26800 H17 H -0.09800 0.07700 0.08400 H18 H -0.34600 0.00500 0.19500 H19 H -0.20400 -0.04500 0.20200 H20 H -0.30700 -0.04900 0.03100 H21 H -0.46900 0.17800 0.10000 H22 H -0.64700 0.27600 -0.08500 H23 H -0.55500 0.26600 -0.31700 H24 H -0.33800 0.18500 -0.34300 H25 H -0.17500 0.12000 -0.14700