# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LiB3H8NH3
_audit_block_doi                 10.5517/ccdc.csd.cc20kpbm
_database_code_depnum_ccdc_archive 'CCDC 1864040'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;


_cell_length_a                   8.812993(45)
_cell_length_b                   8.862578(48)
_cell_length_c                   8.207642(42)
_cell_angle_alpha                90
_cell_angle_beta                 110.10456(52)
_cell_angle_gamma                90
_cell_volume                     602.0028(58)
_cell_formula_units_Z            4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_Int_Tables_number      9



_diffrn_ambient_temperature      200
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.98
_diffrn_radiation_wavelength     0.8271
_diffrn_radiation_type           synchrotron
_pd_proc_ls_prof_R_factor        0.0365
_pd_proc_ls_prof_wR_factor       0.0445
_refine_ls_goodness_of_fit_all   1.730
_pd_meas_2theta_range_min        3.000
_pd_meas_2theta_range_max        83.000
_pd_meas_2theta_range_inc        0.00375
_pd_calc_method                  'Rietveld Refinement'
_diffrn_measurement_device_type  'RPI diffractometer'
_cell_measurement_temperature    200
_chemical_formula_weight         257.87
_pd_char_colour                  colorless
_pd_spec_shape                   cylinder
_chemical_formula_sum            'Li4 N4 B12 H44'
_exptl_absorpt_coefficient_mu    0.042
_refine_ls_R_factor_all          0.0289
_cell_measurement_wavelength     0.8271



loop_
_symmetry_equiv_pos_as_xyz
'x, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_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 a 4 0.5283(1) 0.6057(1) 0.7710(1) 1 1.66(3)
N1 N a 4 -0.4854(1) 0.1776(2) -0.6779(2) 1 1.57(2)
H1 H a 4 -0.4035 0.1501 -0.5721 1 1.58(3)
H2 H a 4 -0.5814 0.1525 -0.6552 1 1.58(3)
H3 H a 4 -0.4791 0.0978 -0.7533 1 1.58(3)
B1 B a 4 0.5775(1) -0.7325(2) 0.8898(1) 1 0.95(2)
B2 B a 4 0.4423(1) -0.5976(2) 0.9252(2) 1 0.95(2)
B3 B a 4 0.6616(1) -0.5734(1) 0.0228(1) 1 0.95(2)
H11 H a 4 0.5867 -0.7185 0.7453 1 1.58(3)
H12 H a 4 0.5894 -0.8519 0.9359 1 1.58(3)
H13 H a 4 0.4265 -0.6994 0.8577 1 1.58(3)
H14 H a 4 0.7110 -0.6681 0.9843 1 1.58(3)
H15 H a 4 0.4007 -0.6333 0.0529 1 1.58(3)
H16 H a 4 0.3962 -0.4974 0.8524 1 1.58(3)
H17 H a 4 0.6895 -0.6015 0.1813 1 1.58(3)
H18 H a 4 0.6892 -0.4651 0.9827 1 1.58(3)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance

Li1 H15 1.77289
Li1 H16 1.78100
Li1 H17 1.81137
Li1 H18 1.93225


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

Li1 H11 H1 121.316
Li1 H11 H12 119.228
