#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/01/2000100.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_2000100 loop_ _publ_author_name O.Jarjayes 'A.Du Moulinet D'Hardemare' A.Durif M.-T.Averbuch-Pouchot _journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.' _journal_page_first 931 _journal_volume 54 _journal_year 1998 _chemical_formula_sum 'C17 H35 Ga2 N2 O18.5' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.05(2) _cell_angle_beta 107.65(3) _cell_angle_gamma 90.24(2) _cell_formula_units_Z 2 _cell_length_a 10.108(2) _cell_length_b 10.925(2) _cell_length_c 13.061(6) _cell_volume 1350.832 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.728 _refine_ls_R_factor_gt 0.035 _refine_ls_wR_factor_gt 0.035 _cod_database_code 2000100 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ga1 Ga 0.16297(2) 0.15597(2) 0.23047(2) Ga2 Ga 0.17540(2) -0.18907(2) 0.19761(2) O1 O 0.1813(1) 0.3264(1) 0.1887(1) O2 O 0.3424(2) 0.4700(2) 0.1970(1) O3 O 0.0511(1) 0.2172(1) 0.3235(1) O4 O 0.0533(2) 0.3487(2) 0.4731(2) O5 O 0.3117(1) -0.2448(1) 0.3186(1) O6 O 0.3369(2) -0.3659(2) 0.4433(1) O7 O -0.0031(1) -0.1665(1) 0.0864(1) O8 O -0.2329(2) -0.1993(2) 0.0395(1) O9 O 0.1622(2) -0.3666(1) 0.1157(1) O10 O 0.2837(2) -0.1301(2) 0.1221(1) O11 O -0.0140(2) 0.1170(1) 0.1111(1) O12 O 0.2724(2) 0.0946(1) 0.1375(1) O13 O 0.1807(1) -0.0077(1) 0.2805(1) O14 O -0.0732(2) 0.4167(2) 0.0979(1) O15 O -0.2326(3) 0.3654(3) 0.3640(2) O16 O -0.7671(2) -0.2425(2) -0.1510(2) O17 O -0.5243(2) -0.2573(3) 0.0201(2) O18 O 0.3688(6) 0.4181(5) 0.7366(4) O19? O 0.424(1) 0.476(1) 0.969(1) N1 N 0.3292(2) 0.2431(1) 0.3605(1) N2 N 0.0360(2) -0.2451(1) 0.2756(1) C1 C 0.2161(2) -0.0009(2) 0.3919(2) C2 C 0.3322(2) 0.0724(2) 0.4618(2) C3 C 0.3661(2) 0.0741(2) 0.5739(2) C4 C 0.2904(2) 0.0024(2) 0.6173(2) C5 C 0.1747(2) -0.0702(2) 0.5457(2) C6 C 0.1358(2) -0.0705(2) 0.4336(2) C7 C 0.4161(2) 0.1491(2) 0.4153(2) C8 C 0.4075(2) 0.3197(2) 0.3124(2) C9 C 0.3041(2) 0.3781(2) 0.2258(2) C10 C 0.2679(2) 0.3242(2) 0.4363(2) C11 C 0.1125(2) 0.2953(2) 0.4112(2) C12 C 0.0074(2) -0.1394(2) 0.3551(2) C13 C 0.1073(2) -0.3418(2) 0.3344(2) C14 C 0.2641(2) -0.3160(2) 0.3701(2) C15 C -0.0951(2) -0.2876(2) 0.1884(2) C16 C -0.1144(2) -0.2116(2) 0.0984(2) C17 C 0.3334(3) 0.0022(3) 0.7384(2) H1 H 0.44160 0.12900 0.61910 H2 H 0.12520 -0.12540 0.57220 H3 H 0.02130 0.39230 0.12150 H4 H -0.12580 0.36250 0.10950 H5 H -0.27760 0.36100 0.42150 H6 H -0.13690 0.36880 0.39060 H7 H -0.67470 -0.25090 -0.12480 H8 H -0.77520 -0.27250 -0.22460 H9 H -0.42220 -0.21970 0.02490 H10 H -0.53060 -0.35910 0.02010 H11 H 0.49940 0.19290 0.47510 H12 H 0.44240 0.08870 0.35650 H13 H 0.46300 0.25930 0.27820 H14 H 0.46880 0.38810 0.37030 H15 H 0.21430 -0.41590 0.13150 H16 H 0.13630 -0.38570 0.05570 H17 H 0.27360 0.41260 0.43150 H18 H 0.30730 0.32280 0.50900 H19 H 0.34770 -0.16890 0.10030 H20 H -0.08820 0.14740 0.12720 H21 H -0.00750 0.14090 0.04960 H22 H -0.05530 -0.08400 0.30970 H23 H -0.05220 -0.17010 0.39330 H24 H 0.28220 0.01130 0.13140 H25 H 0.24530 0.11910 0.07220 H26 H 0.09210 -0.41390 0.29250 H27 H 0.07100 -0.34180 0.39910 H28 H -0.08210 -0.36380 0.16190 H29 H -0.17330 -0.27800 0.22150 H30 H 0.40310 -0.05570 0.75490 H31 H 0.25490 -0.02230 0.75730 H32 H 0.36920 0.08270 0.77890 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Ga 1.22 N 0.68 O 0.68