# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name H.Wu W.Zhou F.Pinkerton M.Meyer Q.Yao G.Srinivas T.Udovic ; T.Yildirim ; J.Rush _publ_contact_author_name 'Wu, Hui' _publ_contact_author_email huiwu@nist.gov data_NaMgBNH_RT _database_code_depnum_ccdc_archive 'CCDC 809738' #TrackingRef '- NaMgBNH_RT.cif' _chemical_formula_sum 'B4 H20 Mg N4 Na2' _chemical_formula_weight 189.71 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source B 0.000 0.000 2.05450 23.2185 1.33260 1.02100 1.09790 60.3498 0.70680 0.14030 -0.1932 International_Tables_Vol_C N 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C H 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 International_Tables_Vol_C Mg 0.000 0.000 5.42040 2.82750 2.17350 79.2611 1.22690 0.38080 2.30730 7.19370 0.85840 International_Tables_Vol_C Na 0.000 0.000 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.424 0.67600 International_Tables_Vol_C _cell_length_a 9.4114(7) _cell_length_b 9.4114 _cell_length_c 12.7128(12) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1126.04(13) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 41/a' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y+3/4,+x+1/4,+z+1/4 3 -x+1/2,-y,+z+1/2 4 +y+3/4,-x+3/4,+z+3/4 -1 -x,-y,-z -2 +y+1/4,-x+3/4,-z+3/4 -3 +x+1/2,+y,-z+1/2 -4 -y+1/4,+x+1/4,-z+1/4 101 +x+1/2,+y+1/2,+z+1/2 102 -y+1/4,+x+3/4,+z+3/4 103 -x,-y+1/2,+z 104 +y+1/4,-x+1/4,+z+1/4 -101 -x+1/2,-y+1/2,-z+1/2 -102 +y+3/4,-x+1/4,-z+1/4 -103 +x,+y+1/2,-z -104 -y+3/4,+x+3/4,-z+3/4 _diffrn_radiation_probe x-ray _diffrn_ambient_temperature 298 _diffrn_measurement_device_type x-ray _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_wavelength_wt 1.00 _diffrn_radiation_type 'Cu K\a' _pd_proc_ls_prof_R_factor 0.0704 _pd_proc_ls_prof_wR_factor 0.0825 _refine_ls_R_Fsqd_factor 0.07013 _refine_ls_goodness_of_fit_all 1.014 _refine_ls_shift/su_max 0.05 _refine_ls_shift/su_mean 0.02 _pd_meas_2theta_range_min 8.0 _pd_meas_2theta_range_max 74.98 _pd_meas_2theta_range_inc 0.02 _pd_proc_2theta_range_min 8.0133 _pd_proc_2theta_range_max 74.9933 _pd_proc_2theta_range_inc 0.02 _computing_structure_refinement GSAS _refine_ls_matrix_type full _reflns_number_total 324 _reflns_limit_h_min 0 _reflns_limit_h_max 7 _reflns_limit_k_min 0 _reflns_limit_k_max 7 _reflns_limit_l_min 0 _reflns_limit_l_max 10 _reflns_d_resolution_high 1.269 _reflns_d_resolution_low 7.568 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity B B 0.5360(7) 0.5049(4) 0.2351(3) 1.0 Uiso 0.02884 16 N N 0.6204(7) 0.3769(4) 0.2821(3) 1.0 Uiso 0.01871 16 H H1 0.49198 0.58431 0.30544 1.0 Uiso 0.076 16 H H2 0.4335 0.45882 0.18488 1.0 Uiso 0.076 16 H H3 0.60983 0.57778 0.17553 1.0 Uiso 0.076 16 H H4 0.7066 0.41217 0.3245 1.0 Uiso 0.076 16 H H5 0.65406 0.31526 0.22017 1.0 Uiso 0.076 16 Mg MG 0.5 0.25 0.375 1.0 Uiso 0.02682 4 Na NA 0.5 0.0 0.0 1.0 Uiso 0.03471 8 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag B N 1.562(7) . 1_555 N B H1 1.236 . 1_555 N B H2 1.236) . 1_555 N B H3 1.236 . 1_555 N B MG 3.006(4) . 1_555 N B NA 3.068(5) . 2_555 N B NA 3.009(5) . 103_655 N N B 1.562(7) . 1_555 N N H4 1.028 . 1_555 N N H5 1.028 . 1_555 N N MG 2.026(5) . 1_555 N H1 B 1.236 . 1_555 N H1 H5 2.207 . 104_565 N H2 B 1.236 . 1_555 N H2 H4 2.183 . -3_455 N H2 NA 2.462 . 103_655 N H3 B 1.236 . 1_555 N H4 N 1.028 . 1_555 N H4 H2 2.183 . -3_555 N H5 N 1.028 . 1_555 N H5 H1 2.207 . 102_644 N MG N 2.026(5) . 1_555 N MG N 2.026(5) . -2_555 N MG N 2.026(5) . 103_655 N MG N 2.026(5) . -104_434 N NA B 3.068(5) . 4_454 N NA B 3.068(5) . -4_645 N loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N B H1 111.14 1_555 . 1_555 N N B H2 108.92 1_555 . 1_555 N N B H3 112.10 1_555 . 1_555 N H1 B H2 108.91 1_555 . 1_555 N H1 B H3 107.23 1_555 . 1_555 N H2 B H3 108.42 1_555 . 1_555 N B N H4 110.68 1_555 . 1_555 N B N H5 107.43 1_555 . 1_555 N B N MG 113.2(4) 1_555 . 1_555 N H4 N H5 109.90 1_555 . 1_555 N H4 N MG 108.99 1_555 . 1_555 N H5 N MG 106.56 1_555 . 1_555 N