#------------------------------------------------------------------------------
#$Date: 2017-01-11 13:07:01 +0200 (Wed, 11 Jan 2017) $
#$Revision: 190391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/36/4333665.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_4333665
loop_
_publ_author_name
'Peng Jiang'
'Jun Li'
'A. Ozarowski'
'Arthur W. Sleight'
'M. A. Subramanian'
_publ_contact_author_address
;
Gilbert 153 Department of Chemistry
Oregon State University 
Corvallis OR 97331
USA
;
_publ_contact_author_email       Mas.Subramanian@oregonstate.edu
_publ_contact_author_fax         541-737-2062
_publ_contact_author_name        'Subramanian, M.A.'
_publ_contact_author_phone       541-737-8235
_publ_section_title
;
 Intense Turquoise and Green Colors in Brownmillerite-Type Oxides Based on
 Mn5+ in Ba2In2-xMnxO5+x
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1349
_journal_page_last               1357
_journal_paper_doi               10.1021/ic3020332
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'Ba2 In1.76 Mn0.24 O5.24'
_chemical_formula_sum            'Ba2 In1.76 Mn0.24 O5.24'
_chemical_formula_weight         573.76
_chemical_name_systematic        'Barium Indium Manganese Oxide'
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_audit_author_name               'Jun Li'
_audit_creation_date             2012-09-02T11:50
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-09-02T11:50  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.9896(4)
_cell_length_b                   5.9896(4)
_cell_length_c                   16.949(2)
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      75.00
_cell_measurement_theta_min      15.0
_cell_volume                     608.05(9)
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'ORNL TOF POWGEN Powder Diffractometer'
_diffrn_measurement_method       'Time-of-Flgith Total flight path 63.2208m'
_diffrn_radiation_monochromator  Cu(311)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         Spallation
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0660(1)
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4037
_diffrn_reflns_theta_full        83.875
_diffrn_reflns_theta_max         75.00
_diffrn_standards_decay_%        60
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  10
_diffrn_standards_number         4037
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_T_max  0.0245
_exptl_absorpt_correction_T_min  0.0252
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    6.333
_exptl_crystal_description       powder
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_pd_phase_name                   'Ba2In1.8Mn0.2O5 ORNL TOF Neutron I4/mcm'
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.205
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.80
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         3137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.80
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0194P)²+12.3806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0160
_refine_ls_wR_factor_ref         0.0271
_reflns_number_gt                3137
_reflns_number_total             3137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3020332_si_002_2.cif
_cod_data_source_block           tetragonal_BA2IN18MN02O5_PowderNeutron_publ
_cod_depositor_comments
;
 Moving _atom_type_scat_length_neutron, _atom_type_scat_source
 data item into the _atom_type. Removing the atom type prefix
 from the _atom_type_scat_length_neutron values.

 Antanas Vaitkus,
 2017-01-11

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29.

'_geom_angle_publ_flag' value 'N' changed to
'n' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        608.05(2)
_cod_database_code               4333665
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_2theta_min        30.00
_diffrn_reflns_2theta_max        150.00
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-y,+x,+z
-x,-y,+z
+y,-x,+z
-x,+y,+z+1/2
-y,-x,+z+1/2
+x,-y,+z+1/2
+y,+x,+z+1/2
-x,-y,-z
+y,-x,-z
+x,+y,-z
-y,+x,-z
+x,-y,-z+1/2
+y,+x,-z+1/2
-x,+y,-z+1/2
-y,-x,-z+1/2
+x+1/2,+y+1/2,+z+1/2
-y+1/2,+x+1/2,+z+1/2
-x+1/2,-y+1/2,+z+1/2
+y+1/2,-x+1/2,+z+1/2
-x+1/2,+y+1/2,+z
-y+1/2,-x+1/2,+z
+x+1/2,-y+1/2,+z
+y+1/2,+x+1/2,+z
-x+1/2,-y+1/2,-z+1/2
+y+1/2,-x+1/2,-z+1/2
+x+1/2,+y+1/2,-z+1/2
-y+1/2,+x+1/2,-z+1/2
+x+1/2,-y+1/2,-z
+y+1/2,+x+1/2,-z
-x+1/2,+y+1/2,-z
-y+1/2,-x+1/2,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
In2 0.050(3) 0.0 0.0 0.050(3) 0.0 0.014(4)
In1 0.004(1) 0.0 0.0 0.004(1) 0.0 0.054(4)
Ba1 0.018(2) 0.004(3) 0.0 0.018(2) 0.0 0.032(4)
O1 0.015(2) -0.013(2) 0.016(4) 0.015(2) -0.016(4) 0.098(4)
O3 0.126(6) 0.120(6) 0.0 0.126(6) 0.0 0.020(4)
O2 0.051(2) 0.0 0.0 0.051(2) 0.0 0.026(3)
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
In In2 0.0 0.0 0.0 0.76(1) Uani 0.0379 4
In In1 0.0 0.0 0.25 1.0 Uani 0.0207 4
Ba Ba1 0.0 0.5 0.6310(5) 1.0 Uani 0.0226 8
O O1 0.25 0.25 0.25 1.0 Uani 0.0395 8
O O3 0.735(3) 0.235(3) 0.0 0.61(1) Uani 0.0989 8
O O2 0.0 0.0 0.121(3) 1.0 Uani 0.0427 8
Mn Mn2 0.087(3) 0.969(3) 0.0 0.06(1) Uiso 0.005(2) 16
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
In 7.04 0.5070 International_Tables_Vol_C
Ba 8.0 0.4065 International_Tables_Vol_C
O 20.96 0.5805 International_Tables_Vol_C
Mn 0.96 -0.3750 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ba1 O2 173.5(2) 5_555 5_565 n
Ba1 O1 Ba1 92.8(2) -1_566 -2_556 n
Ba1 O3 Ba1 87.2(3) 6_654 -2_556 n
O3 Mn2 O3 112.3(3) 3_655 4_565 n
O3 Mn2 O2 103.1(3) 3_655 1_555 n
O3 Mn2 O2 91.8(3) 4_565 -1_555 n
O2 Mn2 O2 149.8(2) 1_555 -1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In2 O3 2.121(3) 1_455 n
In2 O3 2.121(3) 2_545 n
In2 O3 2.121(3) 3_655 n
In2 O3 2.121(3) 4_565 n
In2 O2 2.051(2) 1_555 n
In2 O2 2.051(2) -1_555 n
In1 O1 2.118(1) 1_555 n
In1 O1 2.118(1) 2_555 n
In1 O1 2.118(1) 3_555 n
In1 O1 2.118(1) 4_555 n
In1 O2 2.186(2) 1_555 n
In1 O2 2.186(2) -5_555 n
Ba1 O1 2.924(2) 5_555 n
Ba1 O1 2.924(2) 6_565 n
Ba1 O1 2.924(2) 7_565 n
Ba1 O1 2.924(2) 8_555 n
Ba1 O3 3.157(3) 5_655 n
Ba1 O3 2.982(3) 6_565 n
Ba1 O3 3.157(3) 7_465 n
Ba1 O3 2.982(3) 8_555 n
Ba1 O2 3.000(2) 5_555 n
Ba1 O2 3.000(2) 5_565 n
Ba1 O2 3.000(2) 101_455 n
Ba1 O2 3.000(2) 101_555 n
Mn2 O3 2.643(3) 1_455 n
Mn2 O3 2.384(3) 2_545 n
Mn2 O3 1.622(3) 3_655 n
Mn2 O3 1.982(3) 4_565 n
Mn2 O2 2.124(2) 1_555 n
Mn2 O2 2.124(2) -1_555 n
