#------------------------------------------------------------------------------
#$Date: 2019-11-29 18:26:10 +0100 (vie 29 de nov de 2019) $
#$Revision: 244808 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/29/7702915.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_7702915
loop_
_publ_author_name
'Payandeh GharibDoust, SeyedHosein'
'Heere, Michael'
'Nervi, Carlo'
'Sørby, Magnus H'
'Hauback, Bjørn C'
'Jensen, Torben R.'
_publ_section_title
;
 Synthesis, structure, and polymorphic transitions of praseodymium(iii)
 and neodymium(iii) borohydride, Pr(BH₄)₃ and
 Nd(BH₄)₃.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8307
_journal_page_last               8319
_journal_paper_doi               10.1039/c8dt00118a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_iupac          Pr(BD4)3
_chemical_formula_sum            'B3 D12 Pr'
_chemical_formula_weight         197.51
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            8
_cell_length_a                   7.46787
_cell_length_b                   7.46787
_cell_length_c                   19.95542
_cell_measurement_temperature    463
_cell_volume                     963.796
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_meas_2theta_range_inc        0.010306
_pd_meas_2theta_range_max        34.59540
_pd_meas_2theta_range_min        0.00520
_pd_meas_number_of_points        3358
_pd_proc_2theta_range_inc        0.010306
_pd_proc_2theta_range_max        34.6067
_pd_proc_2theta_range_min        0.0165
_pd_proc_ls_prof_R_factor        4.4543
_pd_proc_ls_prof_wR_expected     0.1022
_pd_proc_ls_prof_wR_factor       6.9069
_pd_proc_wavelength              0.712900
_refine_ls_number_parameters     1
_refine_ls_number_reflns         115
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            25.4290
_cod_data_source_file            c8dt00118a6.cif
_cod_data_source_block           R-3C
_cod_original_cell_volume        963.79523
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7702915
_publcif_datablock.id            {45235a2d-79ea-41ed-a328-9bb1891c96d1}
_pd_proc_ls_prof_cr_factor       47.7431
_pd_proc_ls_prof_cwr_factor      39.1071
_pd_proc_ls_prof_cwr_expected    0.5789
_pd_proc_ls_prof_chi2            4563.1934
_pd_proc_ls_prof_echi2           5211.8384
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_symmetry_equiv_pos_as_xyz
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
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
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
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_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
