#------------------------------------------------------------------------------
#$Date: 2019-11-29 19:25:00 +0200 (Fri, 29 Nov 2019) $
#$Revision: 244806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/29/7702913.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_7702913
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          Nd(BH4)3
_chemical_formula_sum            'B3 H12 Nd'
_chemical_formula_weight         188.77
_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                   11.3903(18)
_cell_length_b                   11.3903(18)
_cell_length_c                   11.3903(18)
_cell_measurement_temperature    298
_cell_volume                     1477.8(4)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_meas_2theta_range_inc        0.007029
_pd_meas_2theta_range_max        10.15280
_pd_meas_2theta_range_min        1.11330
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.007029
_pd_proc_2theta_range_max        10.1524
_pd_proc_2theta_range_min        1.1129
_pd_proc_ls_prof_R_factor        1.0586
_pd_proc_ls_prof_wR_expected     0.0625
_pd_proc_ls_prof_wR_factor       2.3659
_pd_proc_wavelength              0.207240
_refine_ls_number_parameters     41
_refine_ls_number_reflns         34
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.4410
_cod_data_source_file            c8dt00118a1.cif
_cod_data_source_block           Fm-3C
_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_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               7702913
_publcif_datablock.id            {ae929ef5-a997-4b57-b515-b84e61cb3536}
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_pd_proc_ls_prof_cwr_factor      10.1453
_pd_proc_ls_prof_cwr_expected    0.2679
_pd_proc_ls_prof_chi2            1433.7228
_pd_proc_ls_prof_echi2           1486.5513
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_symmetry_equiv_pos_as_xyz
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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
Nd 0.00000 0.00000 0.00000 0.01267 1.00000 Uiso Nd
B 0.00000 0.00000 0.25000 0.02533 0.99992 Uiso B
H 0.00000 0.40690 0.31160 0.03800 0.99992 Uiso H
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{59b1f2f6-0537-4fb6-b6e1-524ed59542e7} ? ? ?
{ecd48ab1-3d2b-4356-9f28-53fce86c8078} y y y
{ae929ef5-a997-4b57-b515-b84e61cb3536} y y y
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{59b1f2f6-0537-4fb6-b6e1-524ed59542e7} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EX
