# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

data_BMTON_publ

_pd_block_id
  2016-02-11T14:30|BMTON|Young-il_Kim|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2016-02-11T14:30
_audit_author_name                     "Young-il Kim"
_audit_update_record
; 2016-02-11T14:30  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;

_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name'
; ?
;
; ?
;

#==============================================================================

# 4. TEXT

_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
data_BMTON_overall

_refine_ls_shift/su_max                1.53
_refine_ls_shift/su_mean               0.06
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           27
_refine_ls_goodness_of_fit_all         1.08
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2016-02-11T14:30|BMTON_phase1|Young-il_Kim||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_BMTON_phase_1

_pd_block_id
  2016-02-11T14:30|BMTON_phase1|Young-il_Kim||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                         cubic
_cell_length_a                         4.097271(35)
_cell_length_b                         4.097271
_cell_length_c                         4.097271
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           68.7830(20)
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M         "P m -3 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +z,+x,+y 
       3 +y,+z,+x 
       4 +x,+y,-z 
       5 -z,+x,+y 
       6 +y,-z,+x 
       7 -z,+x,-y 
       8 -y,-z,+x 
       9 +y,-z,-x 
      10 -x,+y,-z 
      11 -z,-x,+y 
      12 +x,-y,-z 
      13 +y,+x,+z 
      14 +z,+y,+x 
      15 +x,+z,+y 
      16 +y,+x,-z 
      17 -z,+y,+x 
      18 +x,-z,+y 
      19 -z,+y,-x 
      20 -x,-z,+y 
      21 +x,-z,-y 
      22 -y,+x,-z 
      23 -z,-y,+x 
      24 +y,-x,-z 
      -1 -x,-y,-z 
      -2 -z,-x,-y 
      -3 -y,-z,-x 
      -4 -x,-y,+z 
      -5 +z,-x,-y 
      -6 -y,+z,-x 
      -7 +z,-x,+y 
      -8 +y,+z,-x 
      -9 -y,+z,+x 
     -10 +x,-y,+z 
     -11 +z,+x,-y 
     -12 -x,+y,+z 
     -13 -y,-x,-z 
     -14 -z,-y,-x 
     -15 -x,-z,-y 
     -16 -y,-x,+z 
     -17 +z,-y,-x 
     -18 -x,+z,-y 
     -19 +z,-y,+x 
     -20 +x,+z,-y 
     -21 -x,+z,+y 
     -22 +y,-x,+z 
     -23 +z,+y,-x 
     -24 -y,+x,+z 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
Ba
Ba      0.5          0.5          0.5          1.0        Uiso   0.00862(28)   1
Mg
Mg      0.0          0.0          0.0          0.2050(24) Uiso   0.00885(23)   1
Ta
Ta      0.0          0.0          0.0          0.7950(24) Uiso   0.00885(23)   1
O 
O       0.5          0.0          0.0          0.882(7)   Uiso   0.01020(15)   3
N 
N       0.5          0.0          0.0          0.118(7)   Uiso   0.01020(15)   3

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Ba  1.0        
                   Mg  0.205      
                   Ta  0.795      
                   O   2.645      
                   N   0.355      
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ba Mg0.21 N0.35 O2.65 Ta0.79"
_chemical_formula_weight               333.45
_cell_formula_units_Z                  1

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
   ?   ?   ?   ?   ?   ?

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_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
   ?   ?   ?   ?   ?   ?   ?   ?
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
