# Electronic Supplementary Material for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 loop_ _publ_author_name _publ_author_address 'Wojciech Grochala' ;Jozef Stefan Institute, Jamova 1, Ljubljana 1000, Slovenia Fax: 386 1 477 3155; Tel: 386 1 477 3328 ; 'Bartlomiej Gawel' ;Jozef Stefan Institute, Jamova 1, Ljubljana 1000, Slovenia Fax: 386 1 477 3155; Tel: 386 1 477 3328 ; 'Evgeny Goreshnik' ;University of Ljubljana, Institute of Mathematics, Physics and Mechanics, Ljubljana 1000, Slovenia. Fax: 386 1 4250 681; Tel: 386 1 4768 548 ; 'Dorota Grzybowska' ;Jagiellonian University, Faculty of Chemistry, Ingardena 3, 30060 Cracow, Poland. Fax: 48 12 6340515 ; Tel: 48 13 6632053; ; 'Zvonko Jaglicic' ;Jagiellonian University, Faculty of Chemistry, Ingardena 3, 30060 Cracow, Poland. Fax: 48 12 6340515 ; Tel: 48 13 6632053; Institute of Catalysis Polish Academy of Sciences, Niezapominajek 8, 30239 Cracow, Poland. ; ; T.Jaron ; ;University of Warsaw, Faculty of Chemistry, Pasteur 1, 02093 Warsaw Poland. Fax: 48 22 8225996; Tel: 48 22 8220211 ; 'Wiktor Kozminski' ;University of Warsaw, Faculty of Chemistry, Pasteur 1, 02093 Warsaw Poland. Fax: 48 22 8225996; Tel: 48 22 8220211 ; 'Dominik Kurzydlowski' ;University of Warsaw, Faculty of Chemistry, Pasteur 1, 02093 Warsaw Poland. Fax: 48 22 8225996; Tel: 48 22 8220211 ; 'Wieslaw Lasocha' ;University of Warsaw, Faculty of Chemistry, Pasteur 1, 02093 Warsaw Poland. Fax: 48 22 8225996; Tel: 48 22 8220211 ; 'Piotr Leszczynski' ;University of Warsaw, Faculty of Chemistry, Pasteur 1, 02093 Warsaw Poland. Fax: 48 22 8225996; Tel: 48 22 8220211 ; 'Przemyslaw Malinowski' ;University of Warsaw, Faculty of Chemistry, Pasteur 1, 02093 Warsaw Poland. Fax: 48 22 8225996; Tel: 48 22 8220211 ; ; Z.Mazej ; ;University of Warsaw, Interdisciplinary Centre for Mathematical and Computational Modelling, Pawinskiego 5A, 02106 Warsaw Poland. Fax: 48 22 5540801; Tel: 48 22 5540828 ; 'Jadwiga Szydlowska' ;University of Warsaw, Faculty of Chemistry, Pasteur 1, 02093 Warsaw Poland. Fax: 48 22 8225996; Tel: 48 22 8220211 University of Warsaw, Interdisciplinary Centre for Mathematical and Computational Modelling, Pawinskiego 5A, 02106 Warsaw Poland. Fax: 48 22 5540801; Tel: 48 22 5540828; ; _publ_contact_author_name 'Wojciech Grochala' _publ_contact_author_email WG22@CORNELL.EDU _publ_section_title ; KAgF3, K2AgF4 and K3Ag2F7: Important Steps Towards a Layered Antiferromagnetic Fluoroargentate (II) ; _publ_contact_author_address ;Jozef Stefan Institute, Jamova 1, Ljubljana 1000, Slovenia University of Warsaw, Faculty of Chemistry, Pasteur 1, 02093 Warsaw Poland. Fax: 48 22 8225996; Tel: 48 22 8220211; University of Warsaw, Interdisciplinary Centre for Mathematical and Computational Modelling, Pawinskiego 5A, 02106 Warsaw Poland. Fax: 48 22 5540801; Tel: 48 22 5540828; ; _publ_contact_author_fax '386 1 477 3155' _publ_contact_author_phone '386 1 477 3328' # Attachment 'K2AgF4_new.cif' #\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2009-03-19 at 14:29:01 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.3 # Request file : c:\wingx\files\cifdoc.dat # CIF files read : shelxl kagf41 _K2AgF4_1 #------------------ SECTION 1. GLOBAL INFORMATION ---------------------------# data_shelxl _database_code_depnum_ccdc_archive 'CCDC 719027' _audit_creation_date 2009-03-19T14:29:01-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #------------------ CHEMICAL INFORMATION ------------------------------------# _chemical_formula_moiety 'Ag F4, 2(K)' _chemical_formula_sum 'Ag F4 K2' _chemical_formula_weight 262.07 #------------------ UNIT CELL INFORMATION -----------------------------------# _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c a' _symmetry_space_group_name_Hall '-C 2bc 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1, z+1/2' 'x+1/2, y+1, -z+1/2' '-x, -y, -z' '-x, y, z' '-x, y-1/2, -z-1/2' '-x, -y-1/2, z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, z' '-x+1/2, y, -z-1/2' '-x+1/2, -y, z-1/2' _cell_length_a 6.182(3) _cell_length_b 12.632(5) _cell_length_c 6.436(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 502.6(4) _cell_formula_units_Z 4 _cell_measurement_temperature 200 _cell_measurement_reflns_used 534 _cell_measurement_theta_min 3.2252 _cell_measurement_theta_max 28.526 #------------------ CRYSTAL INFORMATION -------------------------------------# _exptl_crystal_description Chunk _exptl_crystal_colour Violet _exptl_crystal_size_max 0.033 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.016 _exptl_crystal_density_diffrn 3.463 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 484 _exptl_absorpt_coefficient_mu 5.624 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.837 _exptl_absorpt_correction_T_max 0.911 _exptl_absorpt_process_details 'Blessing R.H., 1995' #------------------ DATA COLLECTION INFORMATION -----------------------------# _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_measurement_device ; Mercury CCD (2x2 bin mode) ; _diffrn_measurement_method dtprofit.ref _diffrn_reflns_number 1040 _diffrn_reflns_av_R_equivalents 0.0254 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 3.23 _diffrn_reflns_theta_max 28.73 _diffrn_reflns_theta_full 25 _diffrn_measured_fraction_theta_max 0.903 _diffrn_measured_fraction_theta_full 0.972 _reflns_number_total 325 _reflns_number_gt 287 _reflns_threshold_expression I>2\s(I) #------------------ COMPUTER PROGRAMS USED ----------------------------------# _computing_data_collection 'CrystalClear (Rigaku Corporation, 1999)' _computing_cell_refinement 'CrystalClear (Rigaku Corporation, 1999)' _computing_data_reduction 'CrystalClear (Rigaku Corporation, 1999)' _computing_structure_solution ; SIR92 (Altomare et al., 1993), TeXsan (Molecular Structure Corporation, 1997--1999). ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond (Pennington, 1999)' _computing_publication_material ; WinGX 1.70 (Farrugia, L. J., 1999), enCIFer v.1.2 (Allen et al., 2004) ; #------------------ REFINEMENT INFORMATION ----------------------------------# _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+3.1818P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.0033(8) _refine_ls_number_reflns 325 _refine_ls_number_parameters 23 _refine_ls_number_restraints 0 _refine_ls_R_factor_gt 0.0306 _refine_ls_wR_factor_ref 0.0808 _refine_ls_goodness_of_fit_ref 1.173 _refine_ls_restrained_S_all 1.173 _refine_ls_shift/su_max 0 _refine_diff_density_max 0.921 _refine_diff_density_min -0.725 #------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group _atom_site_disorder_assembly Ag1 Ag 0.5 0 0.5 0.0138(3) Uani 1 d S . . K2 K 0 0.14307(13) 0.5190(2) 0.0294(4) Uani 1 d S . . F3 F 0.5 0.1611(3) 0.5699(7) 0.0390(13) Uani 1 d S . . F4 F 0.25 0.0282(4) 0.25 0.0570(16) Uani 1 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0144(4) 0.0146(4) 0.0125(4) -0.00021(19) 0 0 K2 0.0495(11) 0.0144(7) 0.0242(8) 0.0003(5) 0 0 F3 0.073(4) 0.016(2) 0.028(2) -0.0042(17) 0 0 F4 0.020(2) 0.045(3) 0.106(5) 0 0.000(3) 0 #------------------ MOLECULAR GEOMETRY --------------------------------------# _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 F3 2.084(4) 9_656 ? Ag1 F3 2.084(4) . ? Ag1 F4 2.2595(11) 9_656 ? Ag1 F4 2.2595(10) . ? Ag1 F4 2.2595(10) 2_556 ? Ag1 F4 2.2595(11) 10_655 ? Ag1 K2 3.5829(14) 1_655 ? Ag1 K2 3.5829(14) 9_556 ? Ag1 K2 3.5829(14) . ? Ag1 K2 3.5829(14) 9_656 ? Ag1 K2 3.5846(19) 15_557 ? Ag1 K2 3.5846(19) 7_544 ? K2 F3 2.539(4) 13_556 ? K2 F3 2.656(5) 15_557 ? K2 F4 2.737(3) 10 ? K2 F4 2.737(3) . ? K2 F4 3.047(4) 9_556 ? K2 F4 3.047(4) 2_556 ? K2 F3 3.1169(14) . ? K2 F3 3.1169(14) 1_455 ? K2 Ag1 3.5829(14) 1_455 ? K2 Ag1 3.5846(19) 7_445 ? K2 K2 3.623(4) 9_556 ? F3 K2 2.539(4) 13_556 ? F3 K2 2.656(5) 15_557 ? F3 K2 3.1169(14) 1_655 ? F4 Ag1 2.2595(11) 7_444 ? F4 K2 2.737(3) 15_556 ? F4 K2 3.047(4) 9_556 ? F4 K2 3.047(4) 7_544 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F3 Ag1 F3 180 9_656 . ? F3 Ag1 F4 89.97(16) 9_656 9_656 ? F3 Ag1 F4 90.03(16) . 9_656 ? F3 Ag1 F4 90.03(16) 9_656 . ? F3 Ag1 F4 89.97(16) . . ? F4 Ag1 F4 180 9_656 . ? F3 Ag1 F4 89.97(16) 9_656 2_556 ? F3 Ag1 F4 90.03(16) . 2_556 ? F4 Ag1 F4 86.32(5) 9_656 2_556 ? F4 Ag1 F4 93.68(5) . 2_556 ? F3 Ag1 F4 90.03(16) 9_656 10_655 ? F3 Ag1 F4 89.97(16) . 10_655 ? F4 Ag1 F4 93.68(5) 9_656 10_655 ? F4 Ag1 F4 86.32(5) . 10_655 ? F4 Ag1 F4 180 2_556 10_655 ? F3 Ag1 K2 120.00(3) 9_656 1_655 ? F3 Ag1 K2 60.00(3) . 1_655 ? F4 Ag1 K2 57.66(10) 9_656 1_655 ? F4 Ag1 K2 122.34(10) . 1_655 ? F4 Ag1 K2 130.20(8) 2_556 1_655 ? F4 Ag1 K2 49.80(8) 10_655 1_655 ? F3 Ag1 K2 60.00(3) 9_656 9_556 ? F3 Ag1 K2 120.00(3) . 9_556 ? F4 Ag1 K2 122.34(10) 9_656 9_556 ? F4 Ag1 K2 57.66(10) . 9_556 ? F4 Ag1 K2 49.80(8) 2_556 9_556 ? F4 Ag1 K2 130.20(8) 10_655 9_556 ? K2 Ag1 K2 180.00(5) 1_655 9_556 ? F3 Ag1 K2 120.00(3) 9_656 . ? F3 Ag1 K2 60.00(3) . . ? F4 Ag1 K2 130.20(8) 9_656 . ? F4 Ag1 K2 49.80(8) . . ? F4 Ag1 K2 57.66(10) 2_556 . ? F4 Ag1 K2 122.34(10) 10_655 . ? K2 Ag1 K2 119.26(6) 1_655 . ? K2 Ag1 K2 60.74(6) 9_556 . ? F3 Ag1 K2 60.00(3) 9_656 9_656 ? F3 Ag1 K2 120.00(3) . 9_656 ? F4 Ag1 K2 49.80(8) 9_656 9_656 ? F4 Ag1 K2 130.20(8) . 9_656 ? F4 Ag1 K2 122.34(10) 2_556 9_656 ? F4 Ag1 K2 57.66(10) 10_655 9_656 ? K2 Ag1 K2 60.74(6) 1_655 9_656 ? K2 Ag1 K2 119.26(6) 9_556 9_656 ? K2 Ag1 K2 180 . 9_656 ? F3 Ag1 K2 132.74(14) 9_656 15_557 ? F3 Ag1 K2 47.26(14) . 15_557 ? F4 Ag1 K2 57.63(10) 9_656 15_557 ? F4 Ag1 K2 122.37(10) . 15_557 ? F4 Ag1 K2 57.63(10) 2_556 15_557 ? F4 Ag1 K2 122.37(10) 10_655 15_557 ? K2 Ag1 K2 73.51(4) 1_655 15_557 ? K2 Ag1 K2 106.49(4) 9_556 15_557 ? K2 Ag1 K2 73.51(4) . 15_557 ? K2 Ag1 K2 106.49(4) 9_656 15_557 ? F3 Ag1 K2 47.26(14) 9_656 7_544 ? F3 Ag1 K2 132.74(14) . 7_544 ? F4 Ag1 K2 122.37(10) 9_656 7_544 ? F4 Ag1 K2 57.63(10) . 7_544 ? F4 Ag1 K2 122.37(10) 2_556 7_544 ? F4 Ag1 K2 57.63(10) 10_655 7_544 ? K2 Ag1 K2 106.49(4) 1_655 7_544 ? K2 Ag1 K2 73.51(4) 9_556 7_544 ? K2 Ag1 K2 106.49(4) . 7_544 ? K2 Ag1 K2 73.51(4) 9_656 7_544 ? K2 Ag1 K2 180 15_557 7_544 ? F3 K2 F3 98.11(14) 13_556 15_557 ? F3 K2 F4 111.95(14) 13_556 10 ? F3 K2 F4 132.51(8) 15_557 10 ? F3 K2 F4 111.95(14) 13_556 . ? F3 K2 F4 132.51(8) 15_557 . ? F4 K2 F4 68.76(9) 10 . ? F3 K2 F4 143.32(10) 13_556 9_556 ? F3 K2 F4 64.83(9) 15_557 9_556 ? F4 K2 F4 69.25(5) 10 9_556 ? F4 K2 F4 102.63(6) . 9_556 ? F3 K2 F4 143.32(10) 13_556 2_556 ? F3 K2 F4 64.83(9) 15_557 2_556 ? F4 K2 F4 102.63(6) 10 2_556 ? F4 K2 F4 69.25(5) . 2_556 ? F4 K2 F4 60.97(9) 9_556 2_556 ? F3 K2 F3 87.28(9) 13_556 . ? F3 K2 F3 83.63(9) 15_557 . ? F4 K2 F3 131.70(10) 10 . ? F4 K2 F3 62.94(9) . . ? F4 K2 F3 120.25(10) 9_556 . ? F4 K2 F3 59.83(10) 2_556 . ? F3 K2 F3 87.28(9) 13_556 1_455 ? F3 K2 F3 83.63(9) 15_557 1_455 ? F4 K2 F3 62.94(9) 10 1_455 ? F4 K2 F3 131.70(10) . 1_455 ? F4 K2 F3 59.83(10) 9_556 1_455 ? F4 K2 F3 120.25(10) 2_556 1_455 ? F3 K2 F3 165.30(17) . 1_455 ? F3 K2 Ag1 118.93(3) 13_556 1_455 ? F3 K2 Ag1 94.43(5) 15_557 1_455 ? F4 K2 Ag1 39.09(2) 10 1_455 ? F4 K2 Ag1 101.43(9) . 1_455 ? F4 K2 Ag1 38.801(17) 9_556 1_455 ? F4 K2 Ag1 95.51(8) 2_556 1_455 ? F3 K2 Ag1 153.65(10) . 1_455 ? F3 K2 Ag1 35.39(7) 1_455 1_455 ? F3 K2 Ag1 118.93(3) 13_556 . ? F3 K2 Ag1 94.43(5) 15_557 . ? F4 K2 Ag1 101.43(9) 10 . ? F4 K2 Ag1 39.09(2) . . ? F4 K2 Ag1 95.51(8) 9_556 . ? F4 K2 Ag1 38.801(17) 2_556 . ? F3 K2 Ag1 35.39(7) . . ? F3 K2 Ag1 153.65(10) 1_455 . ? Ag1 K2 Ag1 119.26(6) 1_455 . ? F3 K2 Ag1 133.30(12) 13_556 7_445 ? F3 K2 Ag1 35.20(9) 15_557 7_445 ? F4 K2 Ag1 106.21(9) 10 7_445 ? F4 K2 Ag1 106.21(9) . 7_445 ? F4 K2 Ag1 38.78(2) 9_556 7_445 ? F4 K2 Ag1 38.78(2) 2_556 7_445 ? F3 K2 Ag1 86.91(9) . 7_445 ? F3 K2 Ag1 86.91(9) 1_455 7_445 ? Ag1 K2 Ag1 77.01(3) 1_455 7_445 ? Ag1 K2 Ag1 77.01(3) . 7_445 ? F3 K2 K2 163.10(13) 13_556 9_556 ? F3 K2 K2 98.80(11) 15_557 9_556 ? F4 K2 K2 55.14(10) 10 9_556 ? F4 K2 K2 55.14(10) . 9_556 ? F4 K2 K2 47.49(8) 9_556 9_556 ? F4 K2 K2 47.49(8) 2_556 9_556 ? F3 K2 K2 94.59(8) . 9_556 ? F3 K2 K2 94.59(8) 1_455 9_556 ? Ag1 K2 K2 59.63(3) 1_455 9_556 ? Ag1 K2 K2 59.63(3) . 9_556 ? Ag1 K2 K2 63.60(5) 7_445 9_556 ? Ag1 F3 K2 154.5(2) . 13_556 ? Ag1 F3 K2 97.54(18) . 15_557 ? K2 F3 K2 107.95(15) 13_556 15_557 ? Ag1 F3 K2 84.61(8) . . ? K2 F3 K2 92.72(9) 13_556 . ? K2 F3 K2 95.64(9) 15_557 . ? Ag1 F3 K2 84.61(8) . 1_655 ? K2 F3 K2 92.72(9) 13_556 1_655 ? K2 F3 K2 95.64(9) 15_557 1_655 ? K2 F3 K2 165.30(17) . 1_655 ? Ag1 F4 Ag1 161.8(3) 7_444 . ? Ag1 F4 K2 98.50(7) 7_444 . ? Ag1 F4 K2 91.11(6) . . ? Ag1 F4 K2 91.11(6) 7_444 15_556 ? Ag1 F4 K2 98.50(7) . 15_556 ? K2 F4 K2 116.0(2) . 15_556 ? Ag1 F4 K2 83.59(11) 7_444 9_556 ? Ag1 F4 K2 83.54(11) . 9_556 ? K2 F4 K2 77.37(6) . 9_556 ? K2 F4 K2 166.32(17) 15_556 9_556 ? Ag1 F4 K2 83.54(11) 7_444 7_544 ? Ag1 F4 K2 83.59(11) . 7_544 ? K2 F4 K2 166.32(17) . 7_544 ? K2 F4 K2 77.37(6) 15_556 7_544 ? K2 F4 K2 89.48(16) 9_556 7_544 ? # Attachment 'K3Ag2F7_new.cif' data_(I) _database_code_depnum_ccdc_archive 'CCDC 719028' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; tripotassium heptafuoro diargenate ; _chemical_name_common 'tripotassium heptafuoro diargenate' _chemical_formula_moiety '3K, Ag2 F7 ' _chemical_formula_structural 'Ag2 F7 K3' _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum ' Ag2 F7 K3' _chemical_formula_weight 466.04 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C c c a' _symmetry_space_group_name_Hall '-C 2b 2bc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z' '-x, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1, -y+1/2, z' '-x+1/2, y+1/2, -z+1/2' 'x+1, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z' 'x, -y, z-1/2' '-x-1/2, y, z-1/2' '-x+1/2, -y+1/2, -z' 'x, y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' '-x, y+1/2, z-1/2' _cell_length_a 20.8119(14) _cell_length_b 6.3402(4) _cell_length_c 6.2134(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 819.87(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _pd_calibration_special_details ; ? ; _cell_special_details ; ? ; _exptl_crystal_density_diffrn 3.758 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 856 _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? _pd_spec_mounting ? _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour yellow _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_absorpt_coefficient_mu 52.487 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _pd_instr_location ; Warsaw University ; _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'D8 ADVANCE' _diffrn_detector ? _diffrn_detector_type PSD _pd_meas_scan_method ? _pd_meas_special_details ; sample loadad into 0.3mm glass capillary ; _pd_meas_number_of_points 5875 _pd_meas_2theta_range_min 5.000 _pd_meas_2theta_range_max 89.00 _pd_meas_2theta_range_inc 0.0143 #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1381 _pd_proc_ls_prof_wR_factor 0.1838 _pd_proc_ls_prof_wR_expected 0.0865 _refine_special_details ; Rietveld refinement, multiphase mixture ; _refine_ls_R_factor_gt 0.1381 _refine_ls_wR_factor_gt 0.1838 _refine_ls_R_factor_all 0.1381 _refine_ls_wR_factor_ref 0.1838 _refine_ls_number_parameters 16 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.1474 _refine_ls_shift/su_mean 0.1040 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 5.00 _pd_proc_2theta_range_max 89.00 _pd_proc_2theta_range_inc 0.0143 _pd_proc_wavelength ? _pd_block_diffractogram_id ? loop_ _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c F 0.073 0.053 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 3.5392 10.2825 2.6412 4.2944 1.517 0.2615 1.0243 26.1476 0.2776 K 0.387 1.066 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 8.2186 12.7949 7.4398 0.7748 1.0519 213.186996 0.8659 41.684101 1.4228 Ag 0.131 4.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 19.2808 0.6446 16.688499 7.4726 4.8045 24.6605 1.0463 99.815598 5.179 _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_molecular_graphics ? _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag Ag 0.1016(3) 0.7500 0.2500 0.030(18) Uiso 1 d S . . K1 K 0.1879(4) 0.2500 0.2500 0.03(6) Uiso 1 d S . . K2 K 0.0000 0.2500 0.2500 0.02(2) Uiso 1 d S . . F1 F 0.0000 0.7500 0.2500 0.04(6) Uiso 1 d S . . F2 F 0.2057(16) 0.7500 0.2500 0.06(5) Uiso 1 d S . . F3 F 0.0967(11) 0.4572(28) 0.4482(29) 0.04(2) Uiso 1 d . . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag F1 2.114(6) . ? Ag F2 2.17(3) . ? Ag F3 2.23(2) 8_465 ? Ag F3 2.23(2) . ? Ag F3 2.29(2) 11_565 ? Ag F3 2.29(2) 14_556 ? K1 F2 2.21(3) 2_565 ? K1 F3 2.62(2) 8_455 ? K1 F3 2.62(2) . ? K1 F2 3.129(4) 14_546 ? K1 F2 3.129(4) 14_545 ? K1 F2 3.192(4) . ? K1 F2 3.192(4) 1_545 ? K1 F3 3.25(2) 11_565 ? K1 F3 3.25(2) 14_546 ? K2 F3 2.70(2) . ? K2 F3 2.70(2) 6_455 ? K2 F3 2.70(2) 3 ? K2 F3 2.70(2) 8_455 ? K2 F1 3.1067(2) 9_566 ? K2 F1 3.1067(2) 9_565 ? K2 F1 3.1701(2) . ? K2 F1 3.1701(2) 1_545 ? K2 F3 3.32(2) 16_545 ? K2 F3 3.32(2) 11_565 ? K2 F3 3.32(2) 14_546 ? K2 F3 3.32(2) 9_566 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F1 Ag F2 180.0(3) . . ? F1 Ag F3 87.4(6) . 8_465 ? F2 Ag F3 92.6(6) . 8_465 ? F1 Ag F3 87.4(6) . . ? F2 Ag F3 92.6(6) . . ? F3 Ag F3 174.8(9) 8_465 . ? F1 Ag F3 87.5(6) . 11_565 ? F2 Ag F3 92.5(6) . 11_565 ? F3 Ag F3 91.3(6) 8_465 11_565 ? F3 Ag F3 88.4(6) . 11_565 ? F1 Ag F3 87.5(6) . 14_556 ? F2 Ag F3 92.5(6) . 14_556 ? F3 Ag F3 88.4(6) 8_465 14_556 ? F3 Ag F3 91.3(5) . 14_556 ? F3 Ag F3 175.0(6) 11_565 14_556 ? # END # Attachment 'KAgF3_new.cif' data_(II) _database_code_depnum_ccdc_archive 'CCDC 719029' #======================================================================= # CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common 'potassium trifluoro argentate' _chemical_formula_moiety 'Ag F3 K' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Ag F3 K' _chemical_formula_weight 203.97 _chemical_melting_point ? _chemical_compound_source ? #======================================================================= # POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_Hall '-P 2ac 2n' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,y,1/2-z 3 1/2-x,1/2+y,1/2+z 4 -x,1/2+y,-z 5 -x,-y,-z 6 1/2-x,-y,1/2+z 7 1/2+x,1/2-y,1/2-z 8 x,1/2-y,z _cell_length_a 6.2689(2) _cell_length_b 8.3015(2) _cell_length_c 6.1844(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 321.84(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _pd_calibration_special_details ; ? ; _cell_special_details ; ? ; _exptl_crystal_density_diffrn 4.21 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 372 _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? _pd_spec_mounting ? _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour brown _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_absorpt_coefficient_mu 61.017 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # EXPERIMENTAL DATA _exptl_special_details ? _pd_instr_location ; ? ; _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'D8 ADVANCE' _diffrn_detector ? _diffrn_detector_type PSD _pd_meas_scan_method ? _pd_meas_special_details ; ? ; _pd_meas_number_of_points 3850 _pd_meas_2theta_range_min 3.000 _pd_meas_2theta_range_max 79.980 _pd_meas_2theta_range_inc 0.02 #======================================================================= # REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0563 _pd_proc_ls_prof_wR_factor 0.0977 _pd_proc_ls_prof_wR_expected 0.0712 _refine_special_details ; ? ; _refine_ls_R_factor_gt 0.0533 _refine_ls_wR_factor_gt 0.0427 _refine_ls_R_factor_all 0.0607 _refine_ls_wR_factor_ref 0.0440 _refine_ls_number_parameters 15 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0115 _refine_ls_shift/su_mean 0.0026 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 18.02 _pd_proc_2theta_range_max 79.98 _pd_proc_2theta_range_inc 0.02 _pd_proc_wavelength ? _pd_block_diffractogram_id ? loop_ _pd_proc_info_excluded_regions 'from 3 to 18.000' _pd_proc_info_data_reduction ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c F 0.073 0.053 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 3.5392 10.2825 2.6412 4.2944 1.517 0.2615 1.0243 26.1476 0.2776 K 0.387 1.066 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 8.2186 12.7949 7.4398 0.7748 1.0519 213.186996 0.8659 41.684101 1.4228 Ag 0.131 4.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 19.2808 0.6446 16.688499 7.4726 4.8045 24.6605 1.0463 99.815598 5.179 _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' #======================================================================= # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.5 0 0 Uiso 0.0054(5) 4 1 d . . . F2 F 0.3120(13) -0.0372(12) -0.2764(16) Uiso 0.029(4) 8 1 d . . . F1 F 0.4376(17) 0.25 -0.024(4) Uiso 0.014(4) 4 1 d . . . K1 K -0.001(2) 0.25 -0.0246(16) Uiso 0.0248(17) 4 1 d . . . #======================================================================= # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag1 F2 . . 2.099(10) yes Ag1 F2 . 5_655 2.099(10) yes Ag1 F2 . 2_554 2.415(9) yes Ag1 F2 . 6_555 2.415(9) yes Ag1 F1 . . 2.117(3) yes Ag1 F1 . 5_655 2.117(3) yes F2 F1 . . 2.957(16) yes F2 F1 . 6_554 2.813(17) yes F2 K1 . 2_554 2.927(12) yes F2 K1 . 6_554 2.625(13) yes F1 K1 . . 2.753(17) yes F1 K1 . 2_554 2.82(2) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag F2 Ag1 F2 . . 5_655 180 yes F2 Ag1 F2 . . 2_554 88.3(3) yes F2 Ag1 F2 . . 6_555 91.7(3) yes F2 Ag1 F1 . . . 89.1(6) yes F2 Ag1 F1 . . 5_655 90.9(6) yes F2 Ag1 F2 5_655 . . 180 yes F2 Ag1 F2 5_655 . 2_554 91.7(3) yes F2 Ag1 F2 5_655 . 6_555 88.3(3) yes F2 Ag1 F1 5_655 . . 90.9(6) yes F2 Ag1 F1 5_655 . 5_655 89.1(6) yes F2 Ag1 F2 2_554 . . 88.3(3) yes F2 Ag1 F2 2_554 . 5_655 91.7(3) yes F2 Ag1 F2 2_554 . 6_555 180 yes F2 Ag1 F1 2_554 . . 103.6(5) yes F2 Ag1 F1 2_554 . 5_655 76.4(5) yes F2 Ag1 F2 6_555 . . 91.7(3) yes F2 Ag1 F2 6_555 . 5_655 88.3(3) yes F2 Ag1 F2 6_555 . 2_554 180 yes F2 Ag1 F1 6_555 . . 76.4(5) yes F2 Ag1 F1 6_555 . 5_655 103.6(5) yes F1 Ag1 F1 . . 5_655 180 yes F1 Ag1 F1 5_655 . . 180 yes Ag1 F2 Ag1 . . 2_454 154.5(5) yes Ag1 F2 F1 . . . 45.7(4) yes Ag1 F2 F1 . . 6_554 148.0(6) yes Ag1 F2 K1 . . 2_554 89.9(4) yes Ag1 F2 K1 . . 6_554 108.7(4) yes Ag1 F2 Ag1 2_454 . . 154.5(5) yes Ag1 F2 F1 2_454 . . 114.5(4) yes Ag1 F2 F1 2_454 . 6_554 47.0(2) yes Ag1 F2 K1 2_454 . 2_554 88.8(4) yes Ag1 F2 K1 2_454 . 6_554 96.8(4) yes F1 F2 F1 . . 6_554 160.4(4) yes F1 F2 K1 . . 2_554 57.3(4) yes F1 F2 K1 . . 6_554 137.0(5) yes F1 F2 F1 6_554 . . 160.4(4) yes F1 F2 K1 6_554 . 2_554 120.3(5) yes F1 F2 K1 6_554 . 6_554 60.7(4) yes K1 F2 K1 2_554 . 6_554 97.0(4) yes K1 F2 K1 6_554 . 2_554 97.0(4) yes Ag1 F1 Ag1 . . 4_655 157.2(7) yes Ag1 F1 F2 . . . 45.2(3) yes Ag1 F1 F2 . . 6_555 56.6(3) yes Ag1 F1 F2 . . 3_555 132.9(8) yes Ag1 F1 F2 . . 8_555 151.2(10) yes Ag1 F1 K1 . . . 100.6(3) yes Ag1 F1 K1 . . 2_554 92.5(6) yes Ag1 F1 Ag1 4_655 . . 157.2(7) yes Ag1 F1 F2 4_655 . . 151.2(10) yes Ag1 F1 F2 4_655 . 6_555 132.9(8) yes Ag1 F1 F2 4_655 . 3_555 56.6(3) yes Ag1 F1 F2 4_655 . 8_555 45.2(3) yes Ag1 F1 K1 4_655 . . 100.6(3) yes Ag1 F1 K1 4_655 . 2_554 92.5(6) yes F2 F1 F2 . . 6_555 68.5(3) yes F2 F1 F2 . . 3_555 130.2(4) yes F2 F1 F2 . . 8_555 107.5(7) yes F2 F1 K1 . . . 74.5(3) yes F2 F1 K1 . . 2_554 60.8(4) yes F2 F1 F2 6_555 . . 68.5(3) yes F2 F1 F2 6_555 . 3_555 77.8(5) yes F2 F1 F2 6_555 . 8_555 130.2(4) yes F2 F1 K1 6_555 . . 56.3(3) yes F2 F1 K1 6_555 . 2_554 127.9(5) yes F2 F1 F2 3_555 . . 130.2(4) yes F2 F1 F2 3_555 . 6_555 77.8(5) yes F2 F1 F2 3_555 . 8_555 68.5(3) yes F2 F1 K1 3_555 . . 56.3(3) yes F2 F1 K1 3_555 . 2_554 127.9(5) yes F2 F1 F2 8_555 . . 107.5(7) yes F2 F1 F2 8_555 . 6_555 130.2(4) yes F2 F1 F2 8_555 . 3_555 68.5(3) yes F2 F1 K1 8_555 . . 74.5(3) yes F2 F1 K1 8_555 . 2_554 60.8(4) yes K1 F1 K1 . . 2_554 97.7(7) yes K1 F1 K1 2_554 . . 97.7(7) yes F2 K1 F2 2_454 . 6_555 83.0(3) yes F2 K1 F2 2_454 . 3_555 167.2(4) yes F2 K1 F2 2_454 . 7_454 109.1(5) yes F2 K1 F1 2_454 . . 113.6(4) yes F2 K1 F1 2_454 . 2_454 61.9(3) yes F2 K1 F2 6_555 . 2_454 83.0(3) yes F2 K1 F2 6_555 . 3_555 84.6(4) yes F2 K1 F2 6_555 . 7_454 167.2(4) yes F2 K1 F1 6_555 . . 63.0(4) yes F2 K1 F1 6_555 . 2_454 129.8(4) yes F2 K1 F2 3_555 . 2_454 167.2(4) yes F2 K1 F2 3_555 . 6_555 84.6(4) yes F2 K1 F2 3_555 . 7_454 83.0(3) yes F2 K1 F1 3_555 . . 63.0(4) yes F2 K1 F1 3_555 . 2_454 129.8(4) yes F2 K1 F2 7_454 . 2_454 109.1(5) yes F2 K1 F2 7_454 . 6_555 167.2(4) yes F2 K1 F2 7_454 . 3_555 83.0(3) yes F2 K1 F1 7_454 . . 113.6(4) yes F2 K1 F1 7_454 . 2_454 61.9(3) yes F1 K1 F1 . . 2_454 97.9(6) yes F1 K1 F1 2_454 . . 97.9(6) yes #=======================================================================