data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_publ_contact_author_name        'Paul Anderson'
_publ_contact_author_address     
;School of Chemistry
University of Birmingham
Edgbaston
Birmingham
B15 2TT
United Kingdom
;
_publ_contact_author_email       p.a.anderson@bham.ac.uk
_publ_contact_author_phone       '+44(0)121 414 4460'
_publ_contact_author_fax         '+44(0)121 414 4403'
loop_
_publ_author_name
_publ_author_address
P.A.Chater
;School of Chemistry
University of Birmingham
Edgbaston
Birmingham
B15 2TT
United Kingdom
;
W.I.F.David
;ISIS Facility
Rutherford Appleton Laboratory
Chilton
Didcot
Oxon.
OX11 0QX
United Kingdom
;
S.R.Johnson
;Inorganic Chemistry Laboratory
University of Oxford
South Parks Road
Oxford
OX3 3QR
United Kingdom
;
P.P.Edwards
;Inorganic Chemistry Laboratory
University of Oxford
South Parks Road
Oxford
OX3 3QR
United Kingdom
;
P.A.Anderson
;School of Chemistry
University of Birmingham
Edgbaston
Birmingham
B15 2TT
United Kingdom
;

_publ_section_title              
'Synthesis and Crystal Structure of Li4BH4(NH2)3'

data_crystal
_database_code_depnum_ccdc_archive 'CCDC 225200'
_chemical_name_systematic        Li4BH4(NH2)3
_chemical_name_common            Li4BH4(NH2)3
_chemical_formula_moiety         '(Li 1+)4, (B H4 1-), (N H2 1-)3'
_chemical_formula_sum            'Li4 B N3 H10'
_chemical_formula_weight         90.70
_symmetry_cell_setting           cubic
_symmetry_space_group_name_h-m   'I 21 3'
_symmetry_int_tables_number      199

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'

_cell_length_a                   10.66445(1)
_cell_length_b                   10.66445(1)
_cell_length_c                   10.66445(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1212.875(3)

_cell_formula_units_Z            8
_exptl_crystal_density_diffrn    0.99

#data_diffrn_Xray
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80022
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF beamline ID31'
_cell_measurement_reflns_used    354
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      87.0
_diffrn_ambient_temperature      293(2)

_exptl_crystal_colour            White

#data_diffrn_Neutron
#_diffrn_radiation_probe neutron
#_diffrn_radiation_type 'time of flight'
#_diffrn_source spallation source
#_diffrn_source_type 'ISIS GEM'
#_cell_measurement_reflns_used 1395
#_diffrn_ambient_temperature 293(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)


data_crystal
_database_code_depnum_ccdc_archive 'CCDC 294505'
_chemical_name_systematic        Li4BH4(NH2)3
_chemical_name_common            Li4BH4(NH2)3
_chemical_formula_moiety         '(Li 1+)4, (B H4 1-), (N H2 1-)3'
_chemical_formula_sum            'Li4 B N3 H10'
_chemical_formula_weight         90.70
_symmetry_cell_setting           cubic
_symmetry_space_group_name_h-m   'I 21 3'
_symmetry_int_tables_number      199

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'

_cell_length_a                   10.6738(2)
_cell_length_b                   10.6738(2) #Changed from 10.6748(2)
_cell_length_c                   10.6738(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1216.05(9)

_cell_formula_units_Z            8
_exptl_crystal_density_diffrn    0.99
#May need to redo this if unit cell is different!

#data_diffrn_Xray
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80022
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF beamline ID31'
_cell_measurement_reflns_used    354
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      87.0
_diffrn_ambient_temperature      293(2)

_exptl_crystal_F_000             ?
_exptl_absorpt_coefficient_mu    ?
_exptl_crystal_colour            White

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_diffrn_radiation_monochromator  ?

_diffrn_reflns_number            354
_reflns_number_total             354

_diffrn_reflns_theta_max         87.0

_diffrn_reflns_av_R_equivalents  ? #R(int) value

_diffrn_reflns_limit_h_min       0 #Range of hkl values collected
_diffrn_reflns_limit_h_max       
3 #This is the first 354 peaks... at wavelength
#of 0.80022
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_limit_l_max       15

_refine_ls_structure_factor_coef ? #Structure factor refinement type (F or F2_
_refine_ls_R_factor_gt           ? #R factor for observed data
_refine_ls_wR_factor_ref         ? #Weighted R factor
_refine_ls_goodness_of_fit_ref   ? #Goodness of Fit value (S)
_refine_ls_number_reflns         ? #Number of reflections and
_refine_ls_number_parameters     ? #parameters in the refinement
_refine_ls_weighting_scheme      ? #Weighting scheme used
_refine_ls_hydrogen_treatment    ? #Method of hydrogen atom treatment
_refine_ls_shift/su_max          ? #Maximum shift/error

_refine_diff_density_max         ? #Minimum and maximum
_refine_diff_density_min         ? #residual electron density

_refine_ls_abs_structure_details ? #Absolute structure determination details
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

#data_diffrn_Neutron
#_diffrn_radiation_probe neutron
#_diffrn_radiation_type 'time of flight'
#_diffrn_source 'spallation source'
#_diffrn_source_type 'ISIS GEM'
#_cell_measurement_reflns_used 1395
#_cell_measurement_theta_min ?
#_cell_measurement_theta_max ?
#_diffrn_ambient_temperature 293(2)

_atom_sites_solution_primary     
? #Primary solution type (e.g. direct methods)
_atom_sites_solution_secondary   ? #e.g. fourier difference

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)

_geom_bond_atom_site_label_1     ?
_geom_bond_atom_site_label_2     ?
_geom_bond_distance              ?
_geom_angle_atom_site_label_1    ?
_geom_angle_atom_site_label_2    ?
_geom_angle_atom_site_label_3    ?
_geom_angle                      ?