#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/22/4002217.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_4002217
loop_
_publ_author_name
'Retuerto, Maria'
'Li, Man-Rong'
'Stephens, Peter W.'
'Sánchez-Benítez, Javier'
'Deng, Xiaoyu'
'Kotliar, Gabriel'
'Croft, Mark C.'
'Ignatov, Alexander'
'Walker, David'
'Greenblatt, Martha'
_publ_section_title
;
 Half-Metallicity in Pb2CoReO6Double Perovskite and High Magnetic Ordering
 Temperature in Pb2CrReO6Perovskite
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4450
_journal_paper_doi               10.1021/acs.chemmater.5b01442
_journal_volume                  27
_journal_year                    2015
_chemical_formula_structural     'Pb Cr0.5 Re0.5 O3'
_chemical_formula_sum            'Cr0.5 O3 Pb Re0.5'
_chemical_formula_weight         374.97
_chemical_name_common
;
lead cobalt rhenium oxide
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.93936(1)
_cell_length_b                   3.93936(1)
_cell_length_c                   3.93936(1)
_cell_measurement_temperature    298
_cell_volume                     61.1332(3)
_computing_cell_refinement       'TOPAS Academic'
_computing_data_collection       spec
_computing_publication_material  'TOPAS Academic'
_computing_structure_refinement  'TOPAS Academic'
_computing_structure_solution    'TOPAS Academic'
_diffrn_ambient_temperature      298
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'channel-cut Si(111)'
_diffrn_radiation_wavelength     0.70018
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       BB1084_refinement
_pd_instr_location
; 
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_scan_method             step
_pd_phase_name                   Pb2CrReO6
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
3-rd order Chebyshev plus 1/2theta plus four broad pseudo-Voigts
;
_pd_proc_ls_pref_orient_corr
; 
none 
;
_pd_proc_ls_profile_function
;
TOPAS Simple_Axial_Model function with Rp=9999,Rs=300
sample full width = detector full width = 8 mm
Peaks have pseudo-Voigt shape.
;
_pd_proc_ls_prof_R_factor        .0560
_pd_proc_ls_prof_wR_expected     .0183
_pd_proc_ls_prof_wR_factor       .0774
_pd_spec_mounting
;
sealed capillary, spun during data collection
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   capillary
_pd_spec_size_axial              8
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   4.23
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.014
_refine_ls_shift/su_max          0.01
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cm5b01442_si_001.cif
_cod_data_source_block           BB1084
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        61.133(1)
_cod_original_sg_symbol_Hall     -p_4_2_3
_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               4002217
#BEGIN Tags that were not found in dictionaries:
_pd_ambient_temperature          298
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 x,-y,-z
6 y,x,-z
7 -x,y,-z
8 -y,-x,-z
9 z,x,y
10 -x,z,y
11 -z,-x,y
12 x,-z,y
13 z,-x,-y
14 x,z,-y
15 -z,x,-y
16 -x,-z,-y
17 y,z,x
18 -z,-y,-x
19 -z,y,x
20 z,y,-x
21 z,-y,x
22 y,-z,-x
23 -y,-z,x
24 -y,z,-x
25 -x,-y,-z
26 y,-x,-z
27 x,y,-z
28 -y,x,-z
29 -x,y,z
30 -y,-x,z
31 x,-y,z
32 y,x,z
33 -z,-x,-y
34 x,-z,-y
35 z,x,-y
36 -x,z,-y
37 -z,x,y
38 -x,-z,y
39 z,-x,y
40 x,z,y
41 -y,-z,-x
42 z,y,x
43 z,-y,-x
44 -z,-y,x
45 -z,y,-x
46 -y,z,x
47 y,z,-x
48 y,-z,x
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
Pb Pb Uiso 0.50000 0.50000 0.50000 1.000 0.0276(4)
Re Re Uiso 0.00000 0.00000 0.00000 0.505(3) 0.0024(4)
Cr Cr Uiso 0.00000 0.00000 0.00000 0.495(3) 0.0024(4)
O O Uiso 0.50000 0.00000 0.00000 1.000 0.0009(9)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Pb O Re 90.00
Pb O Cr 90.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pb O 2.786(8)
Re O 1.970(8)
Cr O 1.970(8)
