##############################################################################
###      FullProf-generated CIF output file  (version: May 2016)           ###
###      Template of CIF submission form for structure report              ###
##############################################################################
 
# This file has been generated using FullProf.2k taking one example of 
# structure report provided by Acta Cryst. It is given as a 'template' with 
# filled structural items. Many other items are left unfilled and it is the  
# responsibility of the user to properly fill or suppress them. In principle 
# all question marks '?' should be replaced by the appropriate text or 
# numerical value depending on the kind of CIF item. 
# See the document: cif_core.dic (URL: http://www.iucr.org) for details. 
 
# Please notify any error or suggestion to: 
#           Juan Rodriguez-Carvajal (jrc@ill.eu)
# Improvements will be progressively added as needed.
 
#=============================================================================
 data_global

_publ_section_related_literature ?

_audit_update_record
;
2018-01-03 # Formatted by publCIF

;
_publcif_datablock.id '{68be16b6-bd56-4c79-9fcf-09fa0ff86479}'

_publ_manuscript_text
;
(type here to add)
;
#=============================================================================
 
# 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            ?
 
#=============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name            
'SeyedHosein Payandeh GharibDoust'  # Name of author for correspondence
_publ_contact_author_address            # Address of author for correspondence

;
Center for Materials Crystallography, Interdisciplinary Nanoscience Center (iNANO) and Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Århus C, Denmark
;

_publ_contact_author_email           
'a.payande88@gmail.com; trj@chem.au.dk'
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?
 
_publ_contact_letter
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;

 
_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO
 
 
# Definition of non standard CIF items (Reliability indices used in FULLPROF) 
 
loop_ 
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_info
_publ_manuscript_incl_extra_defn
#      Name                               Explanation                 Standard?
#     ------                              -----------                 ---------
 '_pd_proc_ls_prof_cR_factor'    'Prof. R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_factor'   'wProf.R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background'   no
 '_pd_proc_ls_prof_chi2'         'Chi-square for all considered points'      no
 '_pd_proc_ls_prof_echi2'        'Chi-2 for points with Bragg contribution'  no
#=============================================================================
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
;
Synthesis, structure and Polymorphic Transitions of Praseodymium(III) and
Neodymium(III) Borohydride, Pr(BH4)3 and Nd(BH4)3
;
_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_address
_publ_author_footnote
_publ_author_email
'Payandeh GharibDoust, SeyedHosein'
;
Center for Materials Crystallography, Interdisciplinary Nanoscience Center
(iNANO) and Department of Chemistry, Aarhus University, Langelandsgade 140,
DK-8000 Århus C, Denmark
;
.
;
a.payande88@gmail.com
;
'Heere, Michael'
;
Physics Department, Institute for Energy Technology, NO-2027 Kjeller, Norway
;
.
.
'Nervi, Carlo'
;
Department of Chemistry and NIS, University of Turin, Via P. Giuria 9, I-10125
Torino, Italy
;
.
.
'Sørby, Magnus H.'
;
Physics Department, Institute for Energy Technology, NO-2027 Kjeller, Norway
;
.
.
'Hauback, Bjørn C.'
;
Physics Department, Institute for Energy Technology, NO-2027 Kjeller, Norway
;
.
.
'Jensen, Torben R.'
;
Center for Materials Crystallography, Interdisciplinary Nanoscience Center
(iNANO) and Department of Chemistry, Aarhus University, Langelandsgade 140,
DK-8000 Århus C, Denmark
;
.
;
trj@chem.au.dk
;


 
#=============================================================================
 
# 4. TEXT
 
_publ_section_synopsis
.
_publ_section_abstract
;
(type here to add)
;
          
_publ_section_comment
?
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here. 
;
(type here to add)
;

_publ_section_exptl_refinement
;
(type here to add)
;

_publ_section_references
;
?
;


_publ_section_figure_captions
;

;

_publ_section_acknowledgements
;
?
;


 
#=============================================================================
 
#=============================================================================
# If more than one structure is reported, the remaining sections should be 
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.
 
data_R-3C                          
_publcif_datablock.id '{45235a2d-79ea-41ed-a328-9bb1891c96d1}'
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
?
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           Pr(BD4)3
_chemical_formula_sum             ?
_chemical_formula_weight          197.51
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
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          
pr    22.04400   2.77393  19.66970   0.22209  12.38560  16.76690
       2.82428 143.64400   2.05830  -0.53000   2.84500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
b      2.05450  23.21850   1.33260   1.02100   1.09790  60.34980
       0.70680   0.14030  -0.19320   0.00000   0.00100
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
d      0.49300  10.51090   0.32291  26.12570   0.14019   3.14236
       0.04081  57.79970   0.00304   0.00000   0.00000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                trigonal
_symmetry_space_group_name_H-M       'R -3 c'
_symmetry_space_group_name_Hall      '-R 3 2"c'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-y,-x,z+1/2'
'-x+y,y,z+1/2'
'x,x-y,z+1/2'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'y,x,-z+1/2'
'x-y,-y,-z+1/2'
'-x,-x+y,-z+1/2'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-y+2/3,-x+1/3,z+5/6'
'-x+y+2/3,y+1/3,z+5/6'
'x+2/3,x-y+1/3,z+5/6'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'y+2/3,x+1/3,-z+5/6'
'x-y+2/3,-y+1/3,-z+5/6'
'-x+2/3,-x+y+1/3,-z+5/6'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-y+1/3,-x+2/3,z+1/6'
'-x+y+1/3,y+2/3,z+1/6'
'x+1/3,x-y+2/3,z+1/6'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
'y+1/3,x+2/3,-z+1/6'
'x-y+1/3,-y+2/3,-z+1/6'
'-x+1/3,-x+y+2/3,-z+1/6'
 
_cell_length_a                       7.46787
_cell_length_b                       7.46787
_cell_length_c                       19.95542
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         963.79523
_cell_formula_units_Z                8
_cell_measurement_temperature        463
_cell_special_details
?
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
_pd_spec_size_axial               ?       # perpendicular to 
                                          # equatorial plane
_pd_spec_size_equat               ?       # parallel to 
                                          # scattering vector
                                          # in transmission
_pd_spec_size_thick               ?       # parallel to 
                                          # scattering vector
                                          # in reflection
 
# The next five fields are character fields that describe the specimen.
 
_pd_spec_mounting                         # This field should be
                                          # used to give details of the 
                                          # container.
?
_pd_spec_mount_mode               ?       # options are 'reflection'
                                          # or 'transmission'
_pd_spec_shape                    ?       # options are 'cylinder' 
                                          # 'flat_sheet' or 'irregular'
_pd_char_particle_morphology      ?
_pd_char_colour                   ?       # use ICDD colour descriptions
 
# The following three fields describe the preparation of the specimen.
# 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              ?
 
# The next four fields are normally only needed for transmission experiments.
 
_exptl_absorpt_coefficient_mu        ?
_exptl_absorpt_correction_type       ?
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
?
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
?
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
?
 
_diffrn_ambient_temperature          ?
_diffrn_source              ? # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type     'X-ray' 
_diffrn_source_target       ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean     ? 
_diffrn_detector                     ?
_diffrn_detector_type                ? # make or model of detector
_pd_meas_scan_method      ?   # options are 'step', 'cont',
                              # 'tof', 'fixed' or
                              # 'disp' (= dispersive)
_pd_meas_special_details
?
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         3358
_pd_meas_2theta_range_min         0.00520
_pd_meas_2theta_range_max         34.59540
_pd_meas_2theta_range_inc         0.010306
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
?
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
?
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      ?
_pd_proc_ls_background_function   ?
_pd_proc_ls_pref_orient_corr
?
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                4.4543
_pd_proc_ls_prof_wR_factor               6.9069
_pd_proc_ls_prof_wR_expected             0.1022
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               47.7431
_pd_proc_ls_prof_cwR_factor              39.1071
_pd_proc_ls_prof_cwR_expected             0.5789
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2              4563.1934
_pd_proc_ls_prof_echi2             5211.8384
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                25.4290
_refine_ls_number_reflns                   115
_refine_ls_number_parameters                 1
_refine_ls_number_restraints                 0
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0165
_pd_proc_2theta_range_max               34.6067
_pd_proc_2theta_range_inc              0.010306
_pd_proc_wavelength                    0.712900
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
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
 Pr11  0.00000  0.00000  0.00000  0.12054  1.00000 Uiso Pr    
 B12  0.64050  0.00000  0.25000  0.06066  0.99998 Uiso B     
 D13  0.46890  0.85090  0.26970  0.06952  0.99998 Uiso D     
 D14  0.76820  0.06240  0.29590  0.06952  0.99998 Uiso D     
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 
# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 
 
_geom_special_details                ?
 
loop_
    _geom_bond_atom_site_label_1  
    _geom_bond_atom_site_label_2  
    _geom_bond_site_symmetry_1    
    _geom_bond_site_symmetry_2    
    _geom_bond_distance           
    _geom_bond_publ_flag          
    ?   ?   ?   ?   ?   ?
 
loop_
    _geom_contact_atom_site_label_1 
    _geom_contact_atom_site_label_2 
    _geom_contact_distance          
    _geom_contact_site_symmetry_1   
    _geom_contact_site_symmetry_2   
    _geom_contact_publ_flag         
    ?   ?   ?   ?   ?   ?
 
loop_
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle_site_symmetry_1   
_geom_angle_site_symmetry_2   
_geom_angle_site_symmetry_3   
_geom_angle                   
_geom_angle_publ_flag         
?   ?   ?   ?   ?   ?   ?   ?
 
loop_
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion_site_symmetry_1   
_geom_torsion_site_symmetry_2   
_geom_torsion_site_symmetry_3   
_geom_torsion_site_symmetry_4   
_geom_torsion                   
_geom_torsion_publ_flag         
?   ?   ?   ?   ?   ?   ?   ?   ?   ?
 
loop_
_geom_hbond_atom_site_label_D 
_geom_hbond_atom_site_label_H 
_geom_hbond_atom_site_label_A 
_geom_hbond_site_symmetry_D   
_geom_hbond_site_symmetry_H   
_geom_hbond_site_symmetry_A   
_geom_hbond_distance_DH       
_geom_hbond_distance_HA       
_geom_hbond_distance_DA       
_geom_hbond_angle_DHA         
_geom_hbond_publ_flag         
?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?
 
#=============================================================================
 
#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================
 
# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 

_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n

loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{68be16b6-bd56-4c79-9fcf-09fa0ff86479}' ? ? ?
'{45235a2d-79ea-41ed-a328-9bb1891c96d1}' y y y

loop_
_publcif_info_exptl_table_extra_item
?

loop_
_publcif_info_exptl_table_header_item
?

loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
"{68be16b6-bd56-4c79-9fcf-09fa0ff86479}" "_publcif_info_datablock.publ_exptl"

loop_
_publcif_info_cif.paper_type
 EX

