data_2000133 _chemical_formula_sum 'C2 H16 F3 Ga3 N2 O12 P2' _journal_volume 11 _journal_year 2001 _journal_page_first 2553 _journal_name_full 'J.Mater.Chem.' loop_ _publ_author_name "A.Matijasic" "V.Gramlich" "J.Patarin" _cell_volume 1394.718 _exptl_crystal_colour 'colorless' _exptl_crystal_density_diffrn 2.802 _exptl_crystal_description 'prism' _diffrn_ambient_temperature 293 _refine_ls_R_factor_gt 0.0322 _refine_ls_wR_factor_gt 0.0322 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 42/n c m' _symmetry_Int_Tables_number 138 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-y,x,1/2+z 3 y,1/2-x,1/2+z 4 1/2+y,1/2+x,-z 5 1/2+x,1/2+y,-z 6 x,1/2-y,1/2+z 7 1/2-x,y,1/2+z 8 y,x,z 9 -x,-y,-z 10 -1/2+y,-x,-1/2-z 11 -y,-1/2+x,-1/2-z 12 -1/2-y,-1/2-x,z 13 -1/2-x,-1/2-y,z 14 -x,-1/2+y,-1/2-z 15 -1/2+x,-y,-1/2-z 16 -y,-x,-z _cell_length_a 10.043(7) _cell_length_b 10.043(7) _cell_length_c 13.828(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.65 H 0.23 F 0.64 Ga 1.22 N 0.68 O 0.64 P 1.05 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ga1 Ga 0.00000 0.00000 0.00000 Ga2 Ga -0.12360(8) -0.12360(8) -0.17792(7) P1 P 0.0976(2) 0.0976(2) -0.2083(2) F1 F -0.25000 -0.25000 -0.1128(5) O1 O 0.0999(4) 0.0999(4) -0.0957(4) O2 O -0.0033(4) -0.0033(4) -0.2445(4) O3 O 0.0601(5) 0.2366(4) -0.2430(3) O4 O 0.1636(4) -0.0107(4) 0.0761(3) N1 N 0.3817(7) 0.1183(7) -0.0535(7) H1 H 0.2922(7) 0.1193(7) -0.0551(7) H2 H 0.4098(7) 0.1937(7) -0.0224(7) H3 H 0.4137(7) 0.1203(7) -0.1143(7) C1 C 0.4305(13) 0.0033(15) -0.0035(17) H4 H 0.3992(13) -0.0751(15) -0.0362(17) H5? H 0.3952(13) 0.0025(15) 0.0610(17) O5 O 0.2646(15) -0.2079(12) -0.1421(8) H6? H 0.2500(15) -0.2500(12) -0.1755(8) H7? H 0.2968(15) -0.1407(12) -0.1529(8) O1H O -0.0999(4) -0.0999(4) 0.0957(4) O4G O -0.0107(4) 0.1636(4) 0.0761(3) O4H O -0.1636(4) 0.0107(4) -0.0761(3) O4O* O 0.0107(4) -0.1636(4) -0.0761(3) O3I* O -0.2634(5) -0.0601(4) -0.2570(3) O3M* O -0.0601(5) -0.2634(4) -0.2570(3) O3G O 0.2366(5) 0.0601(4) -0.2430(3) Ga2K* Ga -0.37640(8) -0.37640(8) -0.17792(7) Ga2J* Ga 0.12360(8) 0.37640(8) -0.32208(7) Ga2H Ga 0.12360(8) 0.12360(8) 0.17792(7) H1K* H 0.3807(7) 0.2078(7) -0.0551(7) H2K* H 0.3063(7) 0.0902(7) -0.0224(7) H3K* H 0.3797(7) 0.0863(7) -0.1143(7) C1K* C 0.4967(13) 0.0695(15) -0.0035(17) C1C* C 0.5033(13) -0.0695(15) 0.0035(17) C1H* C 0.5695(13) -0.0033(15) 0.0035(17) H4C* H 0.4249(13) -0.1008(15) 0.0362(17) O5L* O 0.2354(15) -0.2921(12) -0.1421(8)