#------------------------------------------------------------------------------
#$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003125.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_2003125
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  55
_journal_year     1999
_journal_page_first     1
_journal_page_last     7
loop_
_publ_author_name
;
     streltsov
;
_chemical_formula_sum     'Dy1 Fe1 O3'
_chemical_formula_weight     266.35
_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_as_xyz
    +x,+y,+z
    1/2-x,-y,1/2+z
    1/2+x,1/2-y,1/2-z
    -x,1/2+y,-z
    -x,-y,-z
    1/2+x,+y,1/2-z
    1/2-x,1/2+y,1/2+z
    +x,1/2-y,+z
_cell_length_a     5.5957(8)
_cell_length_b     7.6290(9)
_cell_length_c     5.3009(11)
_cell_angle_alpha     90.000(12)
_cell_angle_beta     90.000(12)
_cell_angle_gamma     90.000(12)
_cell_volume     226.29(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     12
_cell_measurement_theta_min     42.14
_cell_measurement_theta_max     49.35
_cell_measurement_temperature     293
_exptl_crystal_description     Rectangular
_exptl_crystal_colour     Red
_exptl_crystal_size_max     0.18x10^-5^
_exptl_crystal_size_mid     ?
_exptl_crystal_size_min     ?
_exptl_crystal_density_diffrn     7.818
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     464
_exptl_absorpt_coefficient_mu     58.69
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     0.5134
_exptl_absorpt_correction_T_max     0.5865
_diffrn_ambient_temperature     293
_diffrn_radiation_type     xray_vertical_wiggler
_diffrn_radiation_wavelength     0.84
_diffrn_radiation_source     photon_factory_bl14a
_diffrn_radiation_monochromator     si(111)
_diffrn_measurement_device     bl14a_4-circle
_diffrn_measurement_method     \w-2\q
_diffrn_reflns_number     4384
_diffrn_reflns_av_R_equivalents     .054
_diffrn_reflns_av_sigmaI/netI     .022
_diffrn_reflns_theta_min     5.54
_diffrn_reflns_theta_max     67.48
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     4
_diffrn_reflns_reduction_process     ?
_diffrn_standards_number     6
_diffrn_standards_interval_count     94
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     4
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_reflns_number_total     1141
_reflns_number_observed     1141
_reflns_observed_criterion     I>2\s(I)
_refine_ls_structure_factor_coef     F
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     .038
_refine_ls_R_factor_obs     .038
_refine_ls_wR_factor_all     .04
_refine_ls_wR_factor_obs     .04
_refine_ls_goodness_of_fit_all     3.263
_refine_ls_goodness_of_fit_obs     3.263
_refine_ls_number_reflns     1141
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_number_constraints     0
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     w=1/\s^2^(F)
_refine_ls_shift/esd_max     0.00009
_refine_ls_shift/esd_mean     0
_refine_diff_density_max     8.074
_refine_diff_density_min     -4.604
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_extinction_coef     r*<\s(r*)
_refine_ls_abs_structure_details     none
_refine_ls_abs_structure_Flack     0
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Dy ? -.335022 5.846 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
    Fe ? .372986 1.146 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
    O ? .015991 .008972 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_calc_attached_atom
    Dy .06665(5) .25000 -.01725(5) .00783(9) Uani ? ?
    Fe .00000 .00000 .50000 .0071(2) Uani ? ?
    O1 .4626(9) .25000 .1081(10) .0094(15) Uani ? ?
    O2 -.3033(6) -.0557(4) .3075(6) .0090(10) Uani ? ?
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Dy .00683(8) .00767(8) .00899(10) .00000 -.00055(7) .00000
    Fe .0074(2) .0060(2) .0080(3) .00050(17) .0004(2)  .0000(2)
    O1 .0106(15) .0044(11) .0133(18) .00000 -.0029(13) .00000
    O2 .0085(10) .0091(9) .0092(11) -.0012(8) -.0015(8) .0009(8)