#------------------------------------------------------------------------------
#$Date: 2019-11-29 19:24:05 +0200 (Fri, 29 Nov 2019) $
#$Revision: 244804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/29/7702910.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_7702910
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(BH4)3
_chemical_formula_sum            'B3 H12 Pr'
_chemical_formula_weight         185.4359
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   11.47111
_cell_length_b                   11.47111
_cell_length_c                   11.47111
_cell_measurement_temperature    298
_cell_volume                     1509.442
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_meas_2theta_range_inc        0.007033
_pd_meas_2theta_range_max        10.14400
_pd_meas_2theta_range_min        1.01550
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.007033
_pd_proc_2theta_range_max        10.1457
_pd_proc_2theta_range_min        1.0172
_pd_proc_ls_prof_R_factor        1.7574
_pd_proc_ls_prof_wR_expected     0.0942
_pd_proc_ls_prof_wR_factor       4.9871
_pd_proc_wavelength              0.207190
_refine_ls_number_parameters     47
_refine_ls_number_reflns         33
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            12.6471
_cod_data_source_file            c8dt00118a4.cif
_cod_data_source_block           Pr(BH4)3_-_beta
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1509.44189
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               7702910
_publcif_datablock.id            {80391bf3-8917-45bf-a8dd-28e036f2a2dc}
_pd_proc_ls_prof_cr_factor       9.3360
_pd_proc_ls_prof_cwr_factor      17.1018
_pd_proc_ls_prof_cwr_expected    0.3230
_pd_proc_ls_prof_chi2            2803.1626
_pd_proc_ls_prof_echi2           2954.9089
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
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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 0.01299 1.00000 Uiso Pr
B12 0.00000 0.00000 0.25000 0.02581 1.00016 Uiso B
H13 0.00000 0.40690 0.31160 0.03864 1.00016 Uiso H
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{609a76bd-1cde-4704-b257-10b9e5404acf} ? ? ?
{5ae7ce1c-3196-49b6-a6fa-8a5f851342bf} y y y
{80391bf3-8917-45bf-a8dd-28e036f2a2dc} y y y
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{609a76bd-1cde-4704-b257-10b9e5404acf} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EX
