#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/00/2000071.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_2000071 loop_ _publ_author_name M.T.Averbuch-Pouchot A.Durif _journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.' _journal_page_first 46 _journal_volume 45 _journal_year 1989 _chemical_formula_sum 'C6 H58 Cu N6 O38 P8' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 106.69(1) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 13.162(8) _cell_length_b 13.301(8) _cell_length_c 12.308(8) _cell_volume 2063.961 _exptl_crystal_density_diffrn 1.824 _refine_ls_R_factor_gt 0.037 _refine_ls_wR_factor_gt 0.037 _cod_original_sg_symbol_H-M 'P 21/n' _cod_original_formula_sum 'C6 H58 Cu1 N6 O38 P8' _cod_database_code 2000071 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 -1/2+x,-1/2-y,-1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu 0.00000 0.00000 0.00000 P1 P 0.37328(7) 0.12931(7) 0.98129(7) P2 P 0.33930(7) 0.34713(7) 0.99553(7) P3 P 0.49916(7) 0.37894(7) 0.87022(7) P4 P 0.48721(6) 0.16357(7) 0.81223(7) O1 O 0.4136(2) 0.1220(2) 1.1066(2) O2 O 0.3013(2) 0.0513(2) 0.9146(2) O3 O 0.3143(2) 0.2353(2) 0.9439(2) O4 O 0.4768(2) 0.1398(2) 0.9375(2) O5 O 0.3517(2) 0.3478(2) 1.1183(2) O6 O 0.2580(2) 0.4135(2) 0.9196(2) O7 O 0.4533(2) 0.3692(2) 0.9779(2) O8 O 0.6158(2) 0.3754(2) 0.9178(2) O9 O 0.4478(2) 0.4642(2) 0.7962(2) O10 O 0.4531(2) 0.2803(2) 0.7971(2) O11 O 0.4065(2) 0.1069(2) 0.7252(2) O12 O 0.6015(2) 0.1549(2) 0.8201(2) O13 O 0.0632(2) 0.1301(2) -0.0133(2) O14 O 0.1979(2) 0.5126(2) 0.2709(2) O15 O 0.1391(2) -0.0703(2) -0.0639(2) O16 O 0.3067(2) 0.2437(2) 0.4562(3) O17 O 0.0898(2) -0.0135(3) 0.1592(2) O18 O 0.4500(2) 0.2378(3) 0.3301(2) O19 O 0.1774(3) 0.2439(3) 0.1560(3) N1 N 0.1329(2) 0.3900(2) 0.6988(3) N2 N 0.1812(2) 0.1155(2) 0.6574(2) C1 C 0.1371(3) 0.2054(3) 0.7003(3) C2 C 0.1776(3) 0.2994(3) 0.6585(3) N3 N 0.6446(3) 0.9669(3) 0.5298(3) C3? C 0.018(1) 0.551(1) -0.007(2) C4? C 0.4563(4) 0.9739(4) 0.5195(5) H1 H 0.089(4) 0.164(4) 0.037(4) H2 H 0.036(3) 0.163(3) -0.061(3) H3 H 0.166(4) 0.464(4) 0.283(4) H4 H 0.171(4) 0.559(4) 0.305(4) H5 H 0.188(4) -0.031(4) -0.059(4) H6 H 0.106(4) -0.068(4) -0.127(4) H7 H 0.240(4) 0.240(5) 0.433(5) H8 H 0.319(4) 0.299(4) 0.486(4) H9 H 0.153(3) -0.006(4) 0.181(4) H10 H 0.058(5) -0.001(5) 0.198(5) H11 H 0.388(4) 0.233(4) 0.353(4) H12 H 0.438(4) 0.257(5) 0.272(5) H13 H 0.228(4) 0.271(4) 0.154(4) H14 H 0.157(4) 0.269(4) 0.203(4) H15 H 0.061(3) 0.390(3) 0.677(3) H16 H 0.151(3) 0.440(3) 0.666(3) H17 H 0.162(3) 0.395(3) 0.779(3) H18 H 0.252(3) 0.115(3) 0.689(3) H19 H 0.168(3) 0.119(3) 0.578(3) H20 H 0.153(3) 0.064(3) 0.675(3) H21 H 0.063(3) 0.202(3) 0.676(3) H22 H 0.157(3) 0.201(3) 0.785(3) H23 H 0.157(3) 0.298(3) 0.573(3) H24 H 0.255(3) 0.306(3) 0.679(3) H25 H 0.648(4) 0.907(4) 0.513(4) H26 H 0.665(3) 0.969(3) 0.606(4) H27 H 0.699(4) 0.996(4) 0.497(4) O13B O -0.0632(2) -0.1301(2) 0.0133(2) O15B O -0.1391(2) 0.0703(2) 0.0639(2) O17B O -0.0898(2) 0.0135(3) -0.1592(2) H1B H -0.089(4) -0.164(4) -0.037(4) H2B H -0.036(3) -0.163(3) 0.061(3) H5B H -0.188(4) 0.031(4) 0.059(4) H6B H -0.106(4) 0.068(4) 0.127(4) H9B H -0.153(3) 0.006(4) -0.181(4) H10B H -0.058(5) 0.001(5) -0.198(5) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cu 1.52 N 0.68 O 0.68 P 1.05