#------------------------------------------------------------------------------
#$Date: 2017-05-29 11:14:29 +0300 (Mon, 29 May 2017) $
#$Revision: 197026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/61/1546127.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1546127
loop_
_publ_author_name
'Graulich, J.'
'Babel, D.'
_publ_section_title
;
 Zweikernige aniongruppen [Fe2F10]4- in der kristallstruktur von Sr5Fe3F19
;
_journal_name_full
'Zeitschrift fur anorganische und allgemeine Chemie'
_journal_page_first              51
_journal_page_last               59
_journal_paper_doi               10.1002/zaac.19915970108
_journal_volume                  597
_journal_year                    1991
_chemical_formula_sum            'F19 Fe3 Sr5'
_chemical_formula_weight         966.6
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.294(3)
_cell_length_b                   14.294(3)
_cell_length_c                   7.307(3)
_cell_volume                     1493.0(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    20.23
_exptl_crystal_density_diffrn    4.30
_exptl_crystal_F_000             1756
_refine_ls_number_reflns         502
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_gt          0.0247
_refine_ls_wR_factor_ref         0.0191
_cod_data_source_file            Z-Anorg-Allg-Chem-1991-597-51-59.cif
_cod_data_source_block           Sr5Fe3F19
_cod_original_cell_volume        1493.0(9)
_cod_database_code               1546127
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 -x,-y,-z
6 y,-x,-z
7 x,y,-z
8 -y,x,-z
9 1/2+x,1/2+y,1/2+z
10 1/2-y,1/2+x,1/2+z
11 1/2-x,1/2-y,1/2+z
12 1/2+y,1/2-x,1/2+z
13 1/2-x,1/2-y,1/2-z
14 1/2+y,1/2-x,1/2-z
15 1/2+x,1/2+y,1/2-z
16 1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe Uani 0.00000 0.00000 0.2183(3) 1.000 0.0119(7) . . . .
F4 F Uani 0.0797(8) 0.0342(9) 0.00000 0.500 0.017(5) . . . .
F5 F Uani -0.0548(6) 0.1194(6) 0.2263(16) 0.500 0.023(4) . . . .
F6 F Uani 0.0943(6) 0.0485(6) 0.3750(14) 0.500 0.021(4) . . . .
Fe2 Fe Uani 0.16150(10) 0.32130(10) 0.00000 1.000 0.0170(6) . . . .
F2 F Uani 0.0483(5) 0.3919(5) 0.00000 1.000 0.047(3) . . . .
F3 F Uani 0.2705(5) 0.2476(5) 0.00000 1.000 0.036(3) . . . .
F7 F Uani 0.0971(4) 0.2453(3) 0.1752(8) 1.000 0.045(2) . . . .
F8 F Uani 0.2070(3) 0.4094(3) 0.1773(8) 1.000 0.0370(19) . . . .
F1 F Uani 0.1183(5) 0.5769(5) 0.00000 1.000 0.037(3) . . . .
Sr1 Sr Uani 0.00000 0.50000 0.25000 1.000 0.0660(7) . . . .
Sr2 Sr Uani 0.28320(10) 0.55510(10) 0.00000 1.000 0.0192(4) . . . .
Sr3 Sr Uani 0.25270(10) 0.07460(10) 0.00000 1.000 0.0226(5) . . . .
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F4 Fe1 F5 92.3(5) . . . yes
F4 Fe1 F6 89.3(4) . . . yes
F4 Fe1 F4 51.4(5) . . 2_555 yes
F4 Fe1 F5 129.6(5) . . 2_555 yes
F4 Fe1 F6 120.7(4) . . 2_555 yes
F4 Fe1 F4 75.7(4) . . 3_555 yes
F4 Fe1 F5 90.5(5) . . 3_555 yes
F4 Fe1 F6 164.7(4) . . 3_555 yes
F4 Fe1 F4 51.4(5) . . 4_555 yes
F4 Fe1 F5 53.9(4) . . 4_555 yes
F4 Fe1 F6 116.2(4) . . 4_555 yes
F5 Fe1 F6 86.9(4) . . . yes
F4 Fe1 F5 53.9(4) 2_555 . . yes
F5 Fe1 F5 89.9(4) . . 2_555 yes
F5 Fe1 F6 35.4(5) . . 2_555 yes
F4 Fe1 F5 90.5(5) 3_555 . . yes
F5 Fe1 F5 176.4(5) . . 3_555 yes
F5 Fe1 F6 91.0(4) . . 3_555 yes
F4 Fe1 F5 129.6(5) 4_555 . . yes
F5 Fe1 F5 89.9(4) . . 4_555 yes
F5 Fe1 F6 141.1(5) . . 4_555 yes
F4 Fe1 F6 116.2(4) 2_555 . . yes
F5 Fe1 F6 141.1(5) 2_555 . . yes
F6 Fe1 F6 68.7(4) . . 2_555 yes
F4 Fe1 F6 164.7(4) 3_555 . . yes
F5 Fe1 F6 91.0(4) 3_555 . . yes
F6 Fe1 F6 105.9(4) . . 3_555 yes
F4 Fe1 F6 120.7(4) 4_555 . . yes
F5 Fe1 F6 35.4(5) 4_555 . . yes
F6 Fe1 F6 68.7(4) . . 4_555 yes
F4 Fe1 F5 92.3(5) 2_555 . 2_555 yes
F4 Fe1 F6 89.3(4) 2_555 . 2_555 yes
F4 Fe1 F4 51.4(5) 2_555 . 3_555 yes
F4 Fe1 F5 129.6(5) 2_555 . 3_555 yes
F4 Fe1 F6 120.7(4) 2_555 . 3_555 yes
F4 Fe1 F4 75.7(4) 2_555 . 4_555 yes
F4 Fe1 F5 90.5(5) 2_555 . 4_555 yes
F4 Fe1 F6 164.7(4) 2_555 . 4_555 yes
F5 Fe1 F6 86.9(4) 2_555 . 2_555 yes
F4 Fe1 F5 53.9(4) 3_555 . 2_555 yes
F5 Fe1 F5 89.9(4) 2_555 . 3_555 yes
F5 Fe1 F6 35.4(5) 2_555 . 3_555 yes
F4 Fe1 F5 90.5(5) 4_555 . 2_555 yes
F5 Fe1 F5 176.4(5) 2_555 . 4_555 yes
F5 Fe1 F6 91.0(4) 2_555 . 4_555 yes
F4 Fe1 F6 116.2(4) 3_555 . 2_555 yes
F5 Fe1 F6 141.1(5) 3_555 . 2_555 yes
F6 Fe1 F6 68.7(4) 2_555 . 3_555 yes
F4 Fe1 F6 164.7(4) 4_555 . 2_555 yes
F5 Fe1 F6 91.0(4) 4_555 . 2_555 yes
F6 Fe1 F6 105.9(4) 2_555 . 4_555 yes
F4 Fe1 F5 92.3(5) 3_555 . 3_555 yes
F4 Fe1 F6 89.3(4) 3_555 . 3_555 yes
F4 Fe1 F4 51.4(5) 3_555 . 4_555 yes
F4 Fe1 F5 129.6(5) 3_555 . 4_555 yes
F4 Fe1 F6 120.7(4) 3_555 . 4_555 yes
F5 Fe1 F6 86.9(4) 3_555 . 3_555 yes
F4 Fe1 F5 53.9(4) 4_555 . 3_555 yes
F5 Fe1 F5 89.9(4) 3_555 . 4_555 yes
F5 Fe1 F6 35.4(5) 3_555 . 4_555 yes
F4 Fe1 F6 116.2(4) 4_555 . 3_555 yes
F5 Fe1 F6 141.1(5) 4_555 . 3_555 yes
F6 Fe1 F6 68.7(4) 3_555 . 4_555 yes
F4 Fe1 F5 92.3(5) 4_555 . 4_555 yes
F4 Fe1 F6 89.3(4) 4_555 . 4_555 yes
F5 Fe1 F6 86.9(4) 4_555 . 4_555 yes
F7 Fe2 F8 94.8(2) 7_555 . 7_555 yes
F2 Fe2 F3 177.9(3) . . . yes
F2 Fe2 F7 83.8(2) . . . yes
F2 Fe2 F8 86.6(2) . . . yes
F2 Fe2 F7 83.8(2) . . 7_555 yes
F2 Fe2 F8 86.6(2) . . 7_555 yes
F3 Fe2 F7 94.6(2) . . . yes
F3 Fe2 F8 95.0(2) . . . yes
F3 Fe2 F7 94.6(2) . . 7_555 yes
F3 Fe2 F8 95.0(2) . . 7_555 yes
F7 Fe2 F8 94.8(2) . . . yes
F7 Fe2 F7 83.9(2) . . 7_555 yes
F7 Fe2 F8 170.4(2) . . 7_555 yes
F7 Fe2 F8 170.4(2) 7_555 . . yes
F8 Fe2 F8 84.9(2) . . 7_555 yes
Fe1 F4 Fe1 104.3(5) . . 5_555 yes
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
_geom_bond_publ_flag
Fe1 F4 2.020(7) . . yes
Fe1 F5 1.879(9) . . yes
Fe1 F6 1.900(9) . . yes
Fe1 F4 2.020(7) . 2_555 yes
Fe1 F5 1.879(9) . 2_555 yes
Fe1 F6 1.900(9) . 2_555 yes
Fe1 F4 2.020(7) . 3_555 yes
Fe1 F5 1.879(9) . 3_555 yes
Fe1 F6 1.900(9) . 3_555 yes
Fe1 F4 2.020(7) . 4_555 yes
Fe1 F5 1.879(9) . 4_555 yes
Fe1 F6 1.900(9) . 4_555 yes
Fe2 F2 1.907(7) . . yes
Fe2 F3 1.881(7) . . yes
Fe2 F7 1.915(6) . . yes
Fe2 F8 1.920(5) . . yes
Fe2 F7 1.915(6) . 7_555 yes
Fe2 F8 1.920(5) . 7_555 yes
