#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/99/4329932.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_4329932
loop_
_publ_author_name
'Michael A. McGuire'
'Andrew F. May'
'Brian C. Sales'
_publ_section_title
;
 Crystallographic and Magnetic Phase Transitions in the Layered Ruthenium
 Oxyarsenides TbRuAsO and DyRuAsO
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8502
_journal_page_last               8508
_journal_paper_doi               10.1021/ic3010695
_journal_volume                  51
_journal_year                    2012
_chemical_formula_structural     DyRuAsO
_chemical_formula_sum            'As Dy O Ru'
_chemical_formula_weight         354.49
_chemical_name_common            'Dysprosium Ruthenium Arsenide Oxide'
_chemical_name_systematic        ' ?'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.02033(7)
_cell_length_b                   4.00791(7)
_cell_length_c                   8.00483(15)
_cell_measurement_temperature    12
_cell_volume                     128.983(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      12
_diffrn_detector                 Xcellerator
_diffrn_detector_type            PSD
_diffrn_measurement_device_type  'Bragg-Brentanno, 2theta-omega'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.540598
_diffrn_source                   'ceramic tube'
_diffrn_source_target            Cu
_pd_char_colour                  grey
_pd_meas_2theta_range_inc        0.016711
_pd_meas_2theta_range_max        99.99154
_pd_meas_2theta_range_min        10.00136
_pd_meas_number_of_points        5386
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.016711
_pd_proc_2theta_range_max        99.9915
_pd_proc_2theta_range_min        10.0014
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        4.8181
_pd_proc_ls_prof_wR_expected     3.6693
_pd_proc_ls_prof_wR_factor       7.2607
_pd_proc_wavelength              1.540598
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              15
_pd_spec_size_thick              0.05
_refine_ls_number_parameters     29
_refine_ls_number_reflns         107
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.8437
_cod_data_source_file            ic3010695_si_001_3.cif
_cod_data_source_block           DyRuAsO
_cod_original_sg_symbol_Hall     '-P 2ab 2a       '
_cod_original_sg_symbol_H-M      'P m m n '
_cod_database_code               4329932
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       22.8044
_pd_proc_ls_prof_cwr_factor      19.2259
_pd_proc_ls_prof_cwr_expected    9.7163
_pd_proc_ls_prof_chi2            3.9154
_pd_proc_ls_prof_echi2           3.9154
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z
-x,y+1/2,-z
-x+1/2,-y+1/2,z
-x,-y,-z
-x+1/2,y,z
x,-y+1/2,z
x+1/2,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Dy1 0.25000 0.25000 0.13183(18) 0.41(3) 1.00000 Bovl Dy
Ru1 0.75000 0.25000 0.5007(6) 0.41(3) 1.00000 Bovl Ru
As1 0.25000 0.25000 0.6682(3) 0.41(3) 1.00000 Bovl As
O1 0.75000 0.25000 -0.009(4) 0.41(3) 1.00000 Bovl O
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
dy 26.50700 2.18020 17.63830 0.20217 14.55960 12.18990 2.96577 111.87400
4.29728 -10.42300 9.74800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ru 19.26740 0.80852 12.91820 8.43467 4.86337 24.79970 1.56756 94.29280 5.37874
-0.10500 3.29600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
as 16.67230 2.63450 6.07010 0.26470 3.43130 12.94790 4.27790 47.79720 2.53100
-1.01100 1.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
