data_R-3c


_publ_section_title_footnote
.
#Added by publCIF



_publ_section_related_literature ?

_publ_contact_author_name 'SeyedHosein Payandeh GharibDousta'

_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_category ?

_publ_requested_journal 'Physical Chemistry Chemical Physics'

_publ_contact_author_fax ?

_publ_contact_author_phone ?

_publ_contact_author_email 'a.payande88@gmail.com; trj@chem.au.dk'

_publ_contact_author_address



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




_publ_section_abstract
;
(type here to add)
;

_publcif_datablock.id '{296e9b29-aa70-4a36-b3f2-34709c4d09ec}'

_publ_section_exptl_refinement
;
(type here to add)
;

_publ_section_exptl_prep
;
(type here to add)
;

_publ_manuscript_text
;
(type here to add)
;
_audit_creation_method	'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date	17-10-17
_audit_update_record	
;
17-10-17

2018-01-03 # Formatted by publCIF
;

_journal_coden_ASTM	?
_journal_year	526576
_journal_volume	?
_journal_page_first	?
_journal_page_last	?
_publ_author_name	'?,'
_publ_section_title
;
Synthesis, structure and Polymorphic Transitions of Praseodymium(III) and
Neodymium(III) Borohydride, Pr(BH4)3 and Nd(BH4)3
;
_chemical_formula_sum	Pr(BD4)3
_chemical_formula_weight	197.51
_cell_length_a	 7.373(6)
_cell_length_b	 7.373(6)
_cell_length_c	19.89(2)
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	120.000
_cell_volume	936.4(16)
_symmetry_int_tables_number	167
_symmetry_space_group_name_H-M	'R -3 c'
_symmetry_space_group_name_Hall	'-R_3_2"c'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x-y, -y, 0.500-z'
5 '-x, -x+y, 0.500-z'
6 'y, x, 0.500-z'
7 '-x, -y, -z'
8 'y, -x+y, -z'
9 'x-y, x, -z'
10 '-x+y, y, 0.500+z'
11 'x, x-y, 0.500+z'
12 '-y, -x, 0.500+z'
13 '0.667+x, 0.333+y, 0.333+z'
14 '0.667-y, 0.333+x-y, 0.333+z'
15 '0.667-x+y, 0.333-x, 0.333+z'
16 '0.667+x-y, 0.333-y, 0.833-z'
17 '0.667-x, 0.333-x+y, 0.833-z'
18 '0.667+y, 0.333+x, 0.833-z'
19 '0.667-x, 0.333-y, 0.333-z'
20 '0.667+y, 0.333-x+y, 0.333-z'
21 '0.667+x-y, 0.333+x, 0.333-z'
22 '0.667-x+y, 0.333+y, 0.833+z'
23 '0.667+x, 0.333+x-y, 0.833+z'
24 '0.667-y, 0.333-x, 0.833+z'
25 '0.333+x, 0.667+y, 0.667+z'
26 '0.333-y, 0.667+x-y, 0.667+z'
27 '0.333-x+y, 0.667-x, 0.667+z'
28 '0.333+x-y, 0.667-y, 1.167-z'
29 '0.333-x, 0.667-x+y, 1.167-z'
30 '0.333+y, 0.667+x, 1.167-z'
31 '0.333-x, 0.667-y, 0.667-z'
32 '0.333+y, 0.667-x+y, 0.667-z'
33 '0.333+x-y, 0.667+x, 0.667-z'
34 '0.333-x+y, 0.667+y, 1.167+z'
35 '0.333+x, 0.667+x-y, 1.167+z'
36 '0.333-y, 0.667-x, 1.167+z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Pr	?	1.200
B	?	1.200
D	?	1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Pr11 Pr  0.0000  0.0000  0.0000  1.000 6 b ? d Uiso  0.039(16)
B12 B  0.6202(2)  0.0000  0.2500  1.000 18 e ? d Uiso  0.300(15)
D13 D  0.4835(4) -0.1056(10)  0.2881(1)  1.000 36 f ? d Uiso  0.300(15)
D14 D  0.7699(3)  0.1072(8)  0.2834(1)  1.000 36 f ? d Uiso  0.300(15)


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
D13 D14 . 32  2.1434(44) no

_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
'{296e9b29-aa70-4a36-b3f2-34709c4d09ec}' 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
"{296e9b29-aa70-4a36-b3f2-34709c4d09ec}" "_publcif_info_datablock.publ_exptl"

loop_
_publcif_info_cif.paper_type
 EX

