#------------------------------------------------------------------------------
#$Date: 2019-11-29 19:24:35 +0200 (Fri, 29 Nov 2019) $
#$Revision: 244805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/29/7702911.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_7702911
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         188.7703
_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                   11.1386(10)
_cell_length_b                   11.1386(10)
_cell_length_c                   11.1386(10)
_cell_measurement_temperature    542
_cell_volume                     1381.9(2)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_meas_2theta_range_inc        0.007029
_pd_meas_2theta_range_max        10.15990
_pd_meas_2theta_range_min        1.11330
_pd_meas_number_of_points        1289
_pd_proc_2theta_range_inc        0.007029
_pd_proc_2theta_range_max        10.1604
_pd_proc_2theta_range_min        1.1138
_pd_proc_ls_prof_R_factor        1.2959
_pd_proc_ls_prof_wR_expected     0.0608
_pd_proc_ls_prof_wR_factor       4.5365
_pd_proc_wavelength              0.207240
_refine_ls_number_parameters     46
_refine_ls_number_reflns         33
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.1299
_cod_data_source_file            c8dt00118a2.cif
_cod_data_source_block           Fm-3C
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               7702911
_publcif_datablock.id            {66d37e8d-5927-467d-bcaa-69d53c38337a}
_pd_proc_ls_prof_cr_factor       19.6195
_pd_proc_ls_prof_cwr_factor      36.8667
_pd_proc_ls_prof_cwr_expected    0.4941
_pd_proc_ls_prof_chi2            5568.1724
_pd_proc_ls_prof_echi2           5982.5254
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
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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
Nd11 0.00000 0.00000 0.00000 0.01267 1.00000 Uiso Nd
B12 0.00000 0.00000 0.25000 0.03800 0.99992 Uiso B
H13 0.00000 0.40690 0.31160 0.06333 0.99992 Uiso H
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
nd 22.68450 2.66248 19.68470 0.21063 12.77400 15.88500 2.85137 137.90300
1.98486 -0.84200 1.99500
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 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 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
{798d7dcd-f395-4f7b-9e10-16634222972e} ? ? ?
{66d37e8d-5927-467d-bcaa-69d53c38337a} y y y
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{798d7dcd-f395-4f7b-9e10-16634222972e} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EX
