#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/31/2003125.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_2003125
loop_
_publ_author_name
'Streltsov, V. A.'
'Ishizawa, N.'
_publ_section_title
;
 Synchrotron X-ray study of the electron density in <i>R</i>FeO~3~
 (<i>R</i> = Nd, Dy)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1107/S0108768198005400
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Dy Fe O3'
_chemical_formula_weight         266.35
_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'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.000(12)
_cell_angle_beta                 90.000(12)
_cell_angle_gamma                90.000(12)
_cell_formula_units_Z            4
_cell_length_a                   5.5957(8)
_cell_length_b                   7.6290(9)
_cell_length_c                   5.3009(11)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293
_cell_measurement_theta_max      49.35
_cell_measurement_theta_min      42.14
_cell_volume                     226.29(6)
_computing_data_reduction        xtal_DIFDAT_ADDREF_SORTRF_ABSORB
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       bl14a_4-circle
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  si(111)
_diffrn_radiation_source         photon_factory_bl14a
_diffrn_radiation_type           xray_vertical_wiggler
_diffrn_radiation_wavelength     0.84
_diffrn_reflns_av_R_equivalents  .054
_diffrn_reflns_av_sigmaI/netI    .022
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4384
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         5.54
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 94
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    58.69
_exptl_absorpt_correction_T_max  0.5865
_exptl_absorpt_correction_T_min  0.5134
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    7.818
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.18x10^-5^
_refine_diff_density_max         8.074
_refine_diff_density_min         -4.604
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       r*<\s(r*)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_all   3.263
_refine_ls_goodness_of_fit_obs   3.263
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     28
_refine_ls_number_reflns         1141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .038
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         0.00009
_refine_ls_shift/esd_mean        0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .04
_refine_ls_wR_factor_obs         .04
_reflns_number_observed          1141
_reflns_number_total             1141
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    sh0113.cif
_[local]_cod_data_source_block   dyfeo3
_[local]_cod_chemical_formula_sum_orig 'Dy1 Fe1 O3'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003125
_cod_database_fobs_code          2003125
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
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)
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_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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?