#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000486.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000486
loop_
_publ_author_name
'Le Fur, Y.'
'Khaidukov, N. M.'
'Al\'eonard, S.'
_publ_section_title
;
 Structure of KY~0.95~Er~0.05~F~4~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2062
_journal_page_last               2064
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Er0.05 F4 K Y0.95'
_[local]_cod_chemical_formula_sum_orig 'K1 Y0.95 Er0.05 F4'
_chemical_formula_weight         209.4
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 31'
_atom_type_scat_source
;
    International Tables for X-ray Crystallography (1974, Vol. IV)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   14.075(2)
_cell_length_b                   14.075(2)
_cell_length_c                   10.115(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      10
_cell_volume                     1735.2
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21625
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.953
_exptl_absorpt_correction_T_max  0.190
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   spherical
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    3.607
_exptl_crystal_description       Sphere
_exptl_crystal_size_rad          0.14
_refine_diff_density_max         1.613
_refine_diff_density_min         -1.487
_refine_ls_extinction_coef       2.56882E-7
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   3.494
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2667
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          4503
_reflns_number_total             6834
_reflns_observed_criterion       I>=3\s^2^(I)
_[local]_cod_data_source_file    du1003.cif
_[local]_cod_data_source_block   du1003_structure_1_of_1
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Y(1) .12865(6) .88796(6) .330 .610(10)
Y/Er(2)* .28185(6) .73059(6) .31970(8) .690(10)
Y(3) .77939(6) .20554(6) .33599(9) .450(10)
Y/Er(4)* .94122(7) .05763(7) .32600(10) 1.020(10)
Y(5) .45347(6) .54609(7) .32166(9) .610(10)
Y/Er(6)* .60489(7) .38771(6) .34117(7) .560(10)
K(7) .7825(2) .7171(3) .3146(3) 1.66(5)
K(8) .2662(2) .2184(3) .3451(3) 1.98(5)
K(9) .1044(2) .3941(2) .3079(3) 1.73(5)
K(10) .6101(2) .8777(2) .3426(3) 1.08(4)
K(11) .9463(3) .5602(2) .3430(3) 1.58(5)
K(12) .4559(3) .0638(3) .3135(3) 1.99(6)
F(1) .1305(6) .9361(6) .1123(8) 1.60(10)
F(1A) .0702(7) .8781(7) .5366(9) 1.9(2)
F(2A) .3350(10) .7297(8) .6510(10) 4.0(3)
F(2) .2102(8) .5942(7) .4650(10) 2.4(2)
F(3) .7356(6) .2026(5) .5536(8) 1.30(10)
F(3A) .7898(7) .2698(6) .1270(8) 1.70(10)
F(4) 1.0010(10) .0606(8) .6540(10) 3.9(3)
F(4A) .0505(8) .1247(9) .1400(10) 3.8(2)
F(5) .3953(6) .5399(6) .5302(8) 1.30(10)
F(5A) .4605(6) .5941(6) .1047(7) 1.20(10)
F(6) .5439(6) .2869(5) .5243(7) 1.20(10)
F(6A) .7323(6) .3943(6) .6710(10) 1.6(2)
F(7) .7673(6) .7304(6) .0577(8) 1.80(10)
F(7A) .8107(6) .7259(5) .5670(7) 1.20(10)
F(8) .2502(6) .2240(7) .6014(9) 1.8(2)
F(8A) .8084(6) .0744(5) .4262(8) 1.4(2)
F(9) .1335(6) .3935(6) .5640(8) 1.10(10)
F(9A) .0928(6) .4033(7) .0550(10) 1.7(2)
F(10) .1522(6) .7562(6) .4169(9) 1.60(10)
F(10A) .5869(6) .8833(6) .5960(10) 1.70(10)
F(11) .9365(5) .5744(6) .5955(8) 1.10(10)
F(11A) .9450(5) .5313(6) .0882(8) 1.20(10)
F(12) .4848(7) .0676(7) .5627(9) 1.8(2)
F(12A) .4506(6) .0858(6) .0520(8) 1.30(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
K(7) F(9A) 2.568(10)
K(7) F(7) 2.622(9)
K(7) F(8) 2.539(11)
K(7) F(7A) 2.567(8)
K(7) F(3A) 2.893(10)
K(7) F(12) 2.955(8)
K(7) F(1A) 3.047(8)
K(7) F(4A) 3.012(15)
K(10) F(11) 2.576(6)
K(10) F(9A) 2.601(10)
K(10) F(10A) 2.594(10)
K(10) F(10) 2.648(9)
K(10) F(1A) 2.868(11)
K(10) F(8A) 2.905(6)
K(10) F(5A) 2.960(7)
K(10) F(2A) 3.018(16)
K(8) F(8A) 2.579(8)
K(8) F(8) 2.607(10)
K(8) F(7) 2.619(10)
K(8) F(10A) 2.686(7)
K(8) F(3) 2.858(9)
K(8) F(11A) 2.907(10)
K(8) F(1) 2.880(7)
K(8) F(4) 3.017(17)
K(11) F(8) 2.610(7)
K(11) F(11A) 2.607(8)
K(11) F(12A) 2.589(11)
K(11) F(11) 2.570(9)
K(11) F(6) 2.917(9)
K(11) F(5) 2.935(10)
K(9) F(2) 2.914(10)
K(9) F(7A) 2.879(9)
K(9) F(1) 2.927(10)
K(9) F(5) 2.948(7)
K(12) F(12) 2.549(9)
K(12) F(7) 2.577(7)
K(12) F(11) 2.616(10)
K(12) F(12A) 2.668(9)
K(12) F(5A) 2.800(10)
K(12) F(3) 2.906(7)
K(12) F(6A) 2.896(10)
K(12) F(9) 2.891(9)
Y(1) F(7) 2.133(9)
Y(1) F(8) 2.164(10)
Y(1) F(9) 2.254(8)
Y(1) F(4) 2.217(9)
Y(1) F(10) 2.221(10)
Y(1) F(1) 2.302(9)
Y(1) F(1A) 2.223(10)
Y(3) F(12A) 2.150(10)
Y(3) F(11) 2.130(8)
Y(3) F(7A) 2.284(8)
Y(3) F(6A) 2.222(8)
Y(3) F(3A) 2.275(8)
Y(3) F(8A) 2.272(9)
Y(3) F(3) 2.281(8)
Y(5) F(10A) 2.145(9)
Y(5) F(9A) 2.128(10)
Y(5) F(2A) 2.209(9)
Y(5) F(11A) 2.222(8)
Y(5) F(5A) 2.284(7)
Y(5) F(5) 2.248(8)
Y(5) F(12) 2.272(10)
Y(2) F(2A) 2.200(11)
Y(2) F(5) 2.235(9)
Y(2) F(5A) 2.190(9)
Y(2) F(2) 2.222(9)
Y(2) F(2) 2.273(11)
Y(2) F(9) 2.270(6)
Y(2) F(10) 2.255(10)
Y(4) F(1A) 2.219(10)
Y(4) F(4) 2.197(11)
Y(3) F(7A) 2.263(6)
Y(4) F(4A) 2.312(13)
Y(4) F(1) 2.197(9)
Y(4) F(4A) 2.312(13)
Y(4) F(8A) 2.240(9)
Y(6) F(6A) 2.205(6)
Y(6) F(3) 2.215(8)
Y(6) F(3A) 2.178(9)
Y(6) F(6) 2.268(8)
Y(6) F(11A) 2.274(6)