# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics
# This journal is © The Owner Societies 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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data_Li2Mg(BH4)4.6NH3
_audit_creation_method           
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date             2012-07-22
_audit_update_record             2012-07-22
_chemical_formula_sum            'Mg4 Li8 H136 B16 N24'
_chemical_formula_weight         798.959
_cell_length_a                   10.7656
_cell_length_b                   10.7656
_cell_length_c                   13.8430
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     1604.4
_symmetry_int_tables_number      96
_symmetry_space_group_name_H-M   'P 43 21 2'
_symmetry_space_group_name_Hall  P_4nw_2abw

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,1/2+x,3/4+z
3 -x,-y,1/2+z
4 1/2+y,1/2-x,1/4+z
5 1/2+x,1/2-y,1/4-z
6 1/2-x,1/2+y,3/4-z
7 y,x,-z
8 -y,-x,1/2-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Mg+0 2.000 0.490
Li+0 1.000 0.590
H+0 -1.000 1.400
B+0 3.000 0.020
N+0 -3.000 1.480
H+0 1.000 -0.380


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Mg1 Mg+0 0.0020 0.9980 0.7500 1.000 4 a ? d ? ?
Li1 Li+0 -0.0050 0.4980 0.8800 1.000 8 b ? d ? ?
H1 H+0 0.8870 0.6402 1.0750 1.000 8 b ? d ? ?
H2 H+0 0.8760 0.6274 0.9310 1.000 8 b ? d ? ?
H3 H+0 0.0440 0.6195 0.9960 1.000 8 b ? d ? ?
H4 H+0 0.9480 0.7789 0.9930 1.000 8 b ? d ? ?
H5 H+0 0.1286 0.6040 0.6730 1.000 8 b ? d ? ?
H6 H+0 0.1221 0.4490 0.7550 1.000 8 b ? d ? ?
H7 H+0 0.1088 0.6210 0.8150 1.000 8 b ? d ? ?
B1 B+0 0.9390 0.6659 0.9990 1.000 8 b ? d ? ?
B2 B+0 0.1564 0.5580 0.7510 1.000 8 b ? d ? ?
H8 H+0 0.2693 0.5650 0.7590 1.000 8 b ? d ? ?
N1 N+0 0.1180 0.8910 0.8618 1.000 8 b ? d ? ?
H9 H+0 0.1890 0.8400 0.8327 1.000 8 b ? d ? ?
H10 H+0 0.1620 0.9510 0.9087 1.000 8 b ? d ? ?
H11 H+0 0.0680 0.8300 0.9040 1.000 8 b ? d ? ?
N2 N+0 0.9190 0.1020 0.8637 1.000 8 b ? d ? ?
H12 H+0 0.8600 0.0510 0.9065 1.000 8 b ? d ? ?
H13 H+0 0.8650 0.1730 0.8363 1.000 8 b ? d ? ?
H14 H+0 -0.0190 0.1460 0.9100 1.000 8 b ? d ? ?
N3 N+0 0.8650 0.8370 0.7640 1.000 8 b ? d ? ?
H15 H+0 0.7760 0.8680 0.7540 1.000 8 b ? d ? ?
H16 H+0 0.8760 0.7640 0.7170 1.000 8 b ? d ? ?
H17 H+0 0.8660 0.7980 0.8320 1.000 8 b ? d ? ?


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
H4 H11 . 1_655 1.8680 no
H4 H15 . . 3.9109 no
H4 H17 . . 2.4060 no
H4 N2 . 3_765 5.4797 no
H4 H12 . 7_657 1.9818 no
H4 H16 . . 3.9018 no
H4 H13 . 7_657 3.5086 no
H4 H9 . 1_655 3.4768 no
H4 H15 . 7_557 3.6068 no
H4 H14 . 7_667 3.3287 no
H4 H10 . 1_655 3.1784 no
H8 H10 . 6_546 1.8306 no
H8 H9 . 6_546 3.2971 no
H8 H11 . 6_546 3.3044 no
H8 H16 . 4_465 2.9491 no
H8 H15 . 4_465 3.9448 no
H8 H17 . 4_465 4.5431 no
H8 H14 . 2_554 1.8781 no
H8 H13 . 2_544 3.2768 no
H8 H12 . 2_544 3.2598 no
_database_code_depnum_ccdc_archive 'CCDC 964912'