# 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>2σ(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/[σ²(Fo²)+(0.0381P)²+3.1818P] where P=(Fo²+2Fc²)/3'
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-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

#=======================================================================

