#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2000075.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_2000075 _chemical_formula_sum 'C8 H36 N6 O20 P6' _journal_volume 114 _journal_year 1995 _journal_page_first 42 _journal_name_full 'J.Solid State Chem.' loop_ _publ_author_name "A.Gharbi" "A.Jouini" "A.Durif" _cell_volume 667.944 _exptl_crystal_density_diffrn 1.795 _refine_ls_R_factor_gt 0.035 _refine_ls_wR_factor_gt 0.035 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.709 _cell_length_b 9.729 _cell_length_c 9.145 _cell_angle_alpha 99.11 _cell_angle_beta 110.7 _cell_angle_gamma 67.19 _cell_formula_units_Z 1 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 O 0.68 P 1.05 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z P1 P 0.21891(6) 0.07323(5) 0.86124(6) P2 P 0.36584(6) -0.24689(5) 0.91768(5) P3 P 0.34527(5) 0.28555(5) 0.78375(5) O1 O 0.1843(2) 0.1633(2) 1.0004(2) O2 O 0.0698(2) 0.0512(2) 0.7310(2) O3 O 0.3681(2) -0.0843(2) 0.9188(2) O4 O 0.3296(2) 0.1289(1) 0.7933(2) O5 O 0.2290(2) -0.2408(2) 0.9815(2) O6 O 0.3698(2) -0.3236(2) 0.76530 O7 O 0.5592(2) -0.3238(1) 1.0377(2) O8 O 0.1679(2) 0.4014(2) 0.7368(2) O9 O 0.4629(2) 0.2548(2) 0.6894(2) O10 O 0.2398(3) 0.7571(3) 0.4636(2) N1 N 0.7746(2) 0.0097(2) 0.7494(2) N2 N 0.9230(2) -0.3354(2) 0.7518(2) N3 N 0.6781(2) -0.5681(2) 0.7788(2) C1 C 0.7535(3) -0.0922(2) 0.6107(2) C2 C 0.9094(2) -0.2368(2) 0.6338(2) C3 C 0.7785(3) -0.3949(2) 0.7040(3) C4 C 0.8157(2) -0.5021(2) 0.8261(2) H1 H 0.274(5) 0.747(4) 0.562(4) H2 H 0.138(5) 0.809(4) 0.432(4) H3 H 0.683(5) 0.095(4) 0.734(4) H4 H 0.789(4) -0.030(4) 0.832(4) H5 H 0.865(4) 0.032(4) 0.768(4) H6 H 0.929(4) -0.285(4) 0.837(4) H7 H 1.029(4) -0.410(4) 0.765(4) H8 H 0.686(4) -0.622(4) 0.695(4) H9 H 0.696(4) -0.627(4) 0.860(4) H10 H 0.558(5) -0.497(4) 0.767(4) H11 H 0.754(5) -0.055(4) 0.510(4) H12 H 0.650(5) -0.117(4) 0.574(4) H13 H 1.024(4) -0.220(4) 0.667(4) H14 H 0.901(4) -0.287(4) 0.535(4) H15 H 0.663(5) -0.314(4) 0.698(4) H16 H 0.764(4) -0.439(4) 0.600(4) H17 H 0.928(4) -0.589(4) 0.835(4) H18 H 0.824(4) -0.462(4) 0.928(4) O7A* O 0.4408(2) 0.3238(1) 0.9623(2) P3A* P 0.65473(5) -0.28555(5) 1.21625(5) P2A* P 0.63416(6) 0.24689(5) 1.08232(5) O4A* O 0.6704(2) -0.1289(1) 1.2067(2) O8A* O 0.8321(2) -0.4014(2) 1.2632(2) O9A* O 0.5371(2) -0.2548(2) 1.3106(2) O3A* O 0.6319(2) 0.0843(2) 1.0812(2) O5A* O 0.7710(2) 0.2408(2) 1.0185(2) O6A* O 0.6302(2) 0.3236(2) 1.23470 P1A* P 0.78109(6) -0.07323(5) 1.13876(6) O1A* O 0.8157(2) -0.1633(2) 0.9996(2) O2A* O 0.9302(2) -0.0512(2) 1.2690(2)