#------------------------------------------------------------------------------
#$Date: 2019-11-29 18:25:00 +0100 (vie 29 de nov de 2019) $
#$Revision: 244806 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/29/7702912.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_7702912
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           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   11.2034(5)
_cell_length_b                   11.2034(5)
_cell_length_c                   11.2034(5)
_cell_measurement_temperature    298
_cell_volume                     1406.21(11)
_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        1288
_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         186
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.0926
_cod_data_source_file            c8dt00118a1.cif
_cod_data_source_block           Pa-3
_cod_original_cell_volume        1406.19(10)
_cod_database_code               7702912
_publcif_datablock.id            {ecd48ab1-3d2b-4356-9f28-53fce86c8078}
_pd_proc_ls_prof_cr_factor       6.1703
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
y,z,x
-y+1/2,-z,x+1/2
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
z,x,y
-z,x+1/2,-y+1/2
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
-x,-y,-z
-x+1/2,y+1/2,z
x,-y+1/2,z+1/2
x+1/2,y,-z+1/2
-y,-z,-x
y+1/2,z,-x+1/2
-y+1/2,z+1/2,x
y,-z+1/2,x+1/2
-z,-x,-y
z,-x+1/2,y+1/2
z+1/2,x,-y+1/2
-z+1/2,x+1/2,y
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 0.21790 0.21790 0.21790 0.01393 1.00000 Uiso Nd
B12 0.19300 0.24730 0.96820 0.02660 1.00001 Uiso B
H13 0.29090 0.25340 0.02430 0.03926 1.00001 Uiso H
H14 0.10430 0.22570 0.03510 0.03926 1.00001 Uiso H
H15 0.17520 0.34750 0.91920 0.03926 1.00001 Uiso H
H16 0.20140 0.16230 0.89420 0.03926 1.00001 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
