#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/38/1513881.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_1513881
loop_
_publ_author_name
'Le Bail, Armel'
_publ_contact_author_address
; 
Université du Maine, Institut des Molécules et des Matériaux du Mans, 
CNRS UMR 6283, 72085 Le Mans, France
;
_publ_contact_author_email       armel.le_bail@univ-lemans.fr
_publ_contact_author_fax         '33 (0)2 43 83 35 06'
_publ_contact_author_name        'Armel Le Bail'
_publ_contact_author_phone       '33 (0)2 43 83 33 47'
_publ_section_title
;
 On two new K₂FeF₅ forms
;
_journal_issue                   1
_journal_name_full               'Powder Diffraction'
_journal_page_first              33
_journal_page_last               41
_journal_paper_doi               10.1017/S0885715613001334
_journal_volume                  29
_journal_year                    2014
_chemical_formula_moiety         'F5 Fe, 2(K)'
_chemical_formula_sum            'F5 Fe K2'
_chemical_formula_weight         229.05
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.3964(2)
_cell_length_b                   5.6779(1)
_cell_length_c                   11.5445(3)
_cell_measurement_temperature    296
_cell_volume                     484.82(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Siemens D500'
_diffrn_measurement_method       'step scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    3.138
_exptl_crystal_F_000             436.0
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        130.00000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        6001
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        129.8764
_pd_proc_2theta_range_min        9.8764
_pd_proc_ls_prof_R_factor        8.0616
_pd_proc_ls_prof_wR_expected     5.9493
_pd_proc_ls_prof_wR_factor       10.4386
_pd_proc_wavelength              1.540560
_refine_ls_goodness_of_fit_all   1.755
_refine_ls_number_parameters     70
_refine_ls_number_reflns         972
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.6781
_cod_data_source_file            K2FeF5-form-III.cif
_cod_data_source_block           K2FeF5-form-III
_cod_database_code               1513881
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       13.2279
_pd_proc_ls_prof_cwr_factor      15.3081
_pd_proc_ls_prof_cwr_expected    8.7246
_pd_proc_ls_prof_chi2            3.0786
_pd_proc_ls_prof_echi2           3.0948
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x+1/2,-y,z+1/2
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x,-y+1/2,z
x+1/2,y,-z+1/2
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
Fe Fe Uiso 0.6693(3) 0.25000 0.4368(2) 1.000 0.0147(6)
F1 F Uiso 0.50000 0.00000 0.50000 1.000 0.0113(15)
F2 F Uiso 0.5236(8) 0.25000 0.3050(6) 1.000 0.041(2)
F3 F Uiso 0.7823(8) 0.25000 0.5903(6) 1.000 0.036(2)
F4 F Uiso 0.8257(7) 0.0119(6) 0.3869(3) 1.000 0.0274(13)
K1 K Uiso 0.1578(4) 0.25000 0.4142(2) 1.000 0.0251(10)
K2 K Uiso 0.4873(3) 0.25000 0.7283(3) 1.000 0.0172(9)
loop_
_atom_type_symbol
_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
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K+1 7.95780 12.63310 7.49170 0.76740 6.35900 -0.00200 1.19150 31.91280 -4.99780
0.36500 1.06600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
Fe+3 11.17640 4.61470 7.38630 0.30050 3.39480 11.67290 0.07240 38.55660 0.97070
-1.17900 3.20400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
F-1 3.63220 5.27756 3.51057 14.73530 1.26064 0.44226 0.94071 47.34370 0.65340
0.06900 0.05300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
F1 Fe F2 86.37(16) yes
F1 Fe F3 86.45(15) yes
F1 Fe F4 89.24(13) yes
F2 Fe F3 169.9(3) yes
F2 Fe F4 96.1(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe F1 2.0286(16) yes
Fe F2 1.865(7) yes
Fe F3 1.959(7) yes
Fe F4 1.870(4) yes
