# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Miss Charlotte Martineau' _publ_contact_author_email CHARLOTTE.MARTINEAU.ETU@UNIV-LEMANS.FR _publ_section_title ; Structure determination of ?-Pb2ZnF6 by coupling multinuclear solid state NMR, powder XRD and ab initio calculations ; loop_ _publ_author_name 'Charlotte Martineau' 'Monique Bodu' J.-Y.Buzare 'Franck Fayon' F.Goutenoire 'Christophe Legein' ; D.Massiot ; #End of data_Pb2ZnF6_beta_XRD data_Pb2ZnF6_beta_WIEN2k _database_code_depnum_ccdc_archive 'CCDC 692945' _audit_creation_method 'Created with Diamond (www.crystalimpact.com)' _audit_creation_date 08-01-16 _chemical_formula_sum 'F24 Pb8 Zn4' _chemical_formula_structural Pb2ZnF6 _chemical_name_systematic 'Dilead hexafluorozincate' _chemical_formula_weight 593.78 _cell_length_a 5.6325(10) _cell_length_b 5.6325(10) _cell_length_c 16.2474(10) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 515.4(3) _symmetry_int_tables_number 138 _symmetry_space_group_name_H-M 'P 42/n c m' _symmetry_space_group_name_Hall -P_4ac_2ac _cell_measurement_temperature 363 _cell_formula_units_Z 4 _diffrn_reflns_number 286 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y+1/2, x, z+1/2' 3 '-x+1/2, -y+1/2, z' 4 'y, -x+1/2, z+1/2' 5 'x+1/2, -y, -z+1/2' 6 '-x, y+1/2, -z+1/2' 7 'y+1/2, x+1/2, -z' 8 '-y, -x, -z' 9 '-x, -y, -z' 10 'y+1/2, -x, -z+1/2' 11 'x+1/2, y+1/2, -z' 12 '-y, x+1/2, -z+1/2' 13 '-x+1/2, y, z+1/2' 14 'x, -y+1/2, z+1/2' 15 '-y+1/2, -x+1/2, z' 16 'y, x, z' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Pb 2.000 0.950 Zn 2.000 0.600 F -1.000 1.150 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens Pb Pb 0.9927 0.9927 0.1558 1.000 8 i 0 Zn Zn 0.0000 0.0000 0.5000 1.000 4 c 0 F1 F 0.0568 0.0568 0.3791 1.000 8 i 0 F2 F 0.7500 0.2500 0.0000 1.000 4 a 0 F3 F 0.2500 0.2500 0.0381 1.000 4 e 0 F4 F 0.7500 0.2500 0.7500 1.000 4 b 0 F5 F 0.2500 0.2500 0.2413 1.000 4 e 0 #End of data_Pb2ZnF6_beta_WIEN2k _chemical_name_common 'Dilead hexafluorozincate' # Attachment 'Pb2ZnF6.cif' data_Pb2ZnF6_beta_XRD _database_code_depnum_ccdc_archive 'CCDC 692946' _audit_creation_method 'Created with Diamond (www.crystalimpact.com)' _audit_creation_date 08-01-16 _chemical_formula_sum 'F24 Pb8 Zn4' _chemical_formula_structural Pb2ZnF6 _chemical_formula_weight 593.78 _chemical_name_systematic 'Dilead hexafluorozincate' _cell_length_a 5.6325(10) _cell_length_b 5.6325(10) _cell_length_c 16.2474(10) _cell_angle_alpha 90.000 _cell_volume 515.4(3) _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_int_tables_number 138 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 42/n c m' _symmetry_space_group_name_Hall -P_4ac_2ac _cell_measurement_temperature 363 _diffrn_reflns_number 286 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y+1/2, x, z+1/2' 3 '-x+1/2, -y+1/2, z' 4 'y, -x+1/2, z+1/2' 5 'x+1/2, -y, -z+1/2' 6 '-x, y+1/2, -z+1/2' 7 'y+1/2, x+1/2, -z' 8 '-y, -x, -z' 9 '-x, -y, -z' 10 'y+1/2, -x, -z+1/2' 11 'x+1/2, y+1/2, -z' 12 '-y, x+1/2, -z+1/2' 13 '-x+1/2, y, z+1/2' 14 'x, -y+1/2, z+1/2' 15 '-y+1/2, -x+1/2, z' 16 'y, x, z' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Pb 2.000 0.950 Zn 2.000 0.600 F -1.000 1.150 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Pb Pb 0.9954(4) 0.9954(4) 0.1546(5) 1.000 8 i 0 Uiso 0.01825(3) Zn Zn 0.0000 0.0000 0.5000 1.000 4 c 0 Uiso 0.01287(9) F1 F 0.0387(2) 0.0387(2) 0.3817(5) 1.000 8 i 0 Uiso 0.03166 F2 F 0.7500 0.2500 0.0000 1.000 4 a 0 Uiso 0.03166 F3 F 0.2500 0.2500 0.045(2) 1.000 4 e 0 Uiso 0.03166 F4 F 0.7500 0.2500 0.7500 1.000 4 b 0 Uiso 0.03166 F5 F 0.2500 0.2500 0.252(3) 1.000 4 e 0 Uiso 0.03166 _chemical_name_common 'Dilead hexafluorozincate'