#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/11/7101190.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_7101190
loop_
_publ_author_name
P.A.Chater
W.I.F.David
S.R.Johnson
P.P.Edwards
P.A.Anderson
_publ_section_title
'Synthesis and Crystal Structure of Li4BH4(NH2)3'
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b518243c
_journal_year                    2006
_chemical_formula_moiety         '(Li 1+)4, (B H4 1-), (N H2 1-)3'
_chemical_formula_sum            'B H10 Li4 N3'
_chemical_formula_weight         90.70
_chemical_name_common            Li4BH4(NH2)3
_chemical_name_systematic        Li4BH4(NH2)3
_space_group_IT_number           199
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      199
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6738(2)
_cell_length_b                   10.6738(2)
_cell_length_c                   10.6738(2)
_cell_measurement_reflns_used    354
_cell_measurement_theta_max      87.0
_cell_measurement_theta_min      2.0
_cell_volume                     1216.05(9)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80022
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            354
_diffrn_reflns_theta_max         87.0
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF beamline ID31'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    0.99
_reflns_number_total             354
_cod_data_source_file            b518243c.txt
_cod_original_formula_sum        'Li4 B N3 H10'
_cod_database_code               7101190
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z'
'-y, -z+1/2, x'
'-y, z+1/2, -x+1/2'
'-y+1/2, -z, x+1/2'
'-y+1/2, z, -x'
'-z, -x+1/2, y'
'-z, x+1/2, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y'
'z, -x, -y+1/2'
'z, x, y'
'z+1/2, -x+1/2, -y'
'z+1/2, x+1/2, y+1/2'
'y, -z, -x+1/2'
'y, z, x'
'y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, x+1/2'
'x, -y, -z+1/2'
'x, y, z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Li1 Li 0 0.25 -0.0428(14) 0 1 1.46(13)
Li2 Li 0 -0.2622(16) 0 0.25 1 1.46(13)
Li3 Li 0 0.2722(12) 0.2722(12) 0.2722(12) 1 1.46(13)
B1 B 0 0.13542(46) 0.13542(46) 0.13542(46) 1 1.42(16)
H1 H 0 0.0721(15) 0.0721(15) 0.0721(15) 1 4.08(22)
H2 H 0 0.09693(97) 0.13611(88) 0.24797(79) 1 4.08(22)
N1 N 0 -0.15593(27) 0.11005(24) 0.36675(31) 1 1.792(73)
H3 H 0 -0.1533(12) 0.0533(15) 0.4394(12) 1 5.58(17)
H4 H 0 -0.0773(12) 0.1672(12) 0.3768(14) 1 5.58(17)
