########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from one or more entries in # the Cambridge Structural Database and will include bibliographic, # chemical, crystal, experimental, refinement, and atomic coordinate data, # as available. # # Copyright 2012 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_YURCIX _audit_creation_date 1996-05-02 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD YURCIX _chemical_formula_sum 'C28 H64 Gd2 N10 O26' _chemical_formula_moiety ; C14 Gd1 N3 O10 ; _journal_coden_Cambridge 155 _journal_volume 232 _journal_year 1995 _journal_page_first 203 _journal_name_full 'Inorg.Chim.Acta ' loop_ _publ_author_name "M.B.Inoue" "M.Inoue" "Q.Fernando" _chemical_name_systematic ; Tetra-ammonium bis((\m~2~-diethylenetriaminepenta-acetato)-gadolinium) hexahydrate ; _cell_volume 1173.432 _exptl_crystal_density_diffrn 1.8 _diffrn_ambient_temperature ? _diffrn_special_details ; The study was carried out at room temperature,in the range 283-303K ; _refine_special_details ; Some water molecules have 0.5 occupancies. ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.022 _refine_ls_wR_factor_gt 0.022 _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 10.121(7) _cell_length_b 12.523(9) _cell_length_c 9.767(7) _cell_angle_alpha 105.893(2) _cell_angle_beta 94.734(2) _cell_angle_gamma 96.862(2) _cell_formula_units_Z 1 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 Gd 1.79 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Gd1 Gd 0.12644(1) 0.19272(1) 0.21435(1) O1 O 0.2195(3) 0.0873(2) 0.3619(3) O2 O 0.2333(3) 0.0719(2) 0.5861(3) O3 O 0.3406(2) 0.2599(2) 0.1623(3) O4 O 0.5484(3) 0.3563(3) 0.2227(3) O5 O 0.0873(3) 0.2364(2) -0.0075(2) O6 O 0.1274(5) 0.3523(3) -0.1378(3) O7 O 0.0187(3) 0.2245(2) 0.4246(3) O8 O -0.1486(3) 0.2475(3) 0.5566(3) O9 O -0.0568(2) 0.0410(2) 0.1308(3) O10 O -0.2140(2) -0.0345(2) -0.0561(3) N1 N 0.2931(3) 0.3114(2) 0.4438(3) N2 N 0.1320(3) 0.4082(2) 0.2483(3) N3 N -0.1263(3) 0.2456(2) 0.1867(3) C1 C 0.2820(4) 0.2539(3) 0.5573(4) C2 C 0.2423(4) 0.1279(3) 0.4964(4) C3 C 0.4313(4) 0.3182(3) 0.4077(4) C4 C 0.4410(3) 0.3115(3) 0.2524(4) C5 C 0.2505(4) 0.4226(3) 0.4904(4) C6 C 0.2358(4) 0.4754(3) 0.3701(4) C7 C 0.1615(4) 0.4311(3) 0.1122(4) C8 C 0.1219(4) 0.3329(3) -0.0216(4) C9 C -0.0017(4) 0.4386(3) 0.2820(4) C10 C -0.1156(4) 0.3623(3) 0.1762(4) C11 C -0.1942(4) 0.2339(3) 0.3108(4) C12 C -0.1023(3) 0.2357(3) 0.4407(4) C13 C -0.1946(4) 0.1618(3) 0.0560(4) C14 C -0.1520(3) 0.0477(3) 0.0427(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Gd1 O1 2.413 1_555 1_555 O1 C2 1.262 1_555 1_555 O2 C2 1.266 1_555 1_555 O3 Gd1 2.376 1_555 1_555 O4 C4 1.255 1_555 1_555 O5 Gd1 2.390 1_555 1_555 O6 C8 1.228 1_555 1_555 O7 Gd1 2.364 1_555 1_555 O8 C12 1.239 1_555 1_555 O9 Gd1 2.403 1_555 1_555 N1 Gd1 2.651 1_555 1_555 N2 Gd1 2.620 1_555 1_555 N3 Gd1 2.728 1_555 1_555 C1 N1 1.483 1_555 1_555 C2 C1 1.517 1_555 1_555 C3 N1 1.469 1_555 1_555 C4 O3 1.268 1_555 1_555 C5 N1 1.470 1_555 1_555 C6 N2 1.504 1_555 1_555 C7 N2 1.481 1_555 1_555 C8 O5 1.265 1_555 1_555 C9 N2 1.487 1_555 1_555 C10 N3 1.485 1_555 1_555 C11 N3 1.474 1_555 1_555 C12 O7 1.267 1_555 1_555 C13 N3 1.468 1_555 1_555 C14 O9 1.264 1_555 1_555 O10 C14 1.259 1_555 1_555 C3 C4 1.508 1_555 1_555 C5 C6 1.503 1_555 1_555 C7 C8 1.515 1_555 1_555 C9 C10 1.520 1_555 1_555 C11 C12 1.503 1_555 1_555 C13 C14 1.516 1_555 1_555 #END