#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/00/00/5000002.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_5000002 loop_ _publ_author_name 'Koetzle, T. F.' 'Nabakhtiani, G. N.' 'Furmanova, N. G.' 'Chachkhiani, L. G.' _journal_name_full Kristallografiya _journal_page_first 1185 _journal_volume 37 _journal_year 1992 _chemical_formula_sum 'C6 H17 Br N4 O3' _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 91.64(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.213(2) _cell_length_b 8.630(3) _cell_length_c 11.243(9) _cod_original_sg_symbol_H-M 'P 21' _cod_original_formula_sum 'C6 H17 Br1 N4 O3' _cod_database_code 5000002 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.87210 0.75220 0.16710 Br2 Br 0.36240 1.1112(1) 0.12830 C1 C 0.4304(4) 0.4422(7) 0.5758(5) C2 C 0.5545(4) 0.4347(7) 0.5231(4) C3 C 0.5464(5) 0.4515(8) 0.3875(5) C4 C 0.6666(5) 0.4343(9) 0.3278(5) C5 C 0.6466(5) 0.4116(9) 0.1941(5) C6 C 0.8150(4) 0.2594(8) 0.1196(4) N1 N 0.6350(4) 0.5528(6) 0.5765(4) N2 N 0.7558(5) 0.3897(6) 0.1282(4) N3 N 0.7870(5) 0.1356(6) 0.1842(4) N4 N 0.9053(4) 0.2521(9) 0.0448(5) O1 O 0.4109(4) 0.5505(6) 0.6479(4) O2 O 0.3577(4) 0.3402(6) 0.5424(4) O3 O 0.5904(4) 0.8671(7) 0.1189(5) C7 C -0.0851(5) 0.3495(7) 0.5582(5) C8 C 0.0407(5) 0.3388(7) 0.5036(5) C9 C 0.0325(5) 0.3862(8) 0.3729(5) C10 C 0.1537(5) 0.3914(8) 0.3133(4) C11 C 0.1413(5) 0.4618(8) 0.1899(5) C12 C 0.3154(5) 0.6184(8) 0.1369(4) N5 N 0.1234(5) 0.4446(6) 0.5706(4) N6 N 0.2559(5) 0.4860(6) 0.1344(4) N7 N 0.2886(5) 0.7364(8) 0.2075(5) N8 N 0.4085(4) 0.6360(8) 0.0637(5) O4 O -0.1138(4) 0.4721(6) 0.6092(4) O5 O -0.1504(4) 0.2318(6) 0.5440(4) O6 O 1.0825(4) 0.0250(7) 0.1189(5) H1 H 0.599(9) 0.581(13) 0.652(8) H2 H 0.712(9) 0.506(13) 0.570(9) H3 H 0.624(9) 0.657(13) 0.548(9) H4 H 0.592(9) 0.345(14) 0.535(10) H5 H 0.499(9) 0.362(14) 0.348(9) H6 H 0.511(9) 0.582(13) 0.370(9) H7 H 0.707(9) 0.347(13) 0.367(10) H8 H 0.717(10) 0.529(13) 0.356(9) H9 H 0.597(9) 0.304(14) 0.172(10) H10 H 0.600(9) 0.473(14) 0.153(9) H11 H 0.767(9) 0.472(14) 0.107(9) H12 H 0.736(9) 0.158(13) 0.229(9) H13 H 0.817(6) 0.041(13) 0.158(9) H14 H 0.969(8) 0.173(12) 0.058(8) H15 H 0.925(9) 0.339(13) 0.008(9) H16 H 0.686(8) 0.835(12) 0.124(8) H17 H 0.575(8) 0.924(14) 0.183(10) H18 H 0.098(9) 0.443(14) 0.664(9) H19 H 0.211(9) 0.413(14) 0.563(9) H20 H 0.125(9) 0.539(13) 0.551(9) H21 H 0.092(9) 0.248(15) 0.506(8) H22 H -0.012(9) 0.496(13) 0.364(9) H23 H -0.006(10) 0.328(14) 0.328(9) H24 H 0.206(9) 0.305(13) 0.315(9) H25 H 0.206(9) 0.464(14) 0.365(9) H26 H 0.100(9) 0.564(14) 0.202(9) H27 H 0.094(9) 0.368(14) 0.122(9) H28 H 0.282(9) 0.400(14) 0.080(9) H29 H 0.232(8) 0.738(14) 0.256(8) H30 H 0.312(9) 0.843(13) 0.176(9) H31 H 0.414(9) 0.564(13) -0.003(9) H32 H 0.447(8) 0.733(12) 0.070(8) H33 H 1.133(9) 0.072(13) 0.121(9) H34 H 1.065(9) 0.024(13) 0.176(9) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Br 1.21 N 0.68 O 0.68