# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name R.K.Li 'Yingying Ma' _publ_contact_author_name R.K.Li _publ_contact_author_email rkli@mail.ipc.ac.cn data_bmboe _database_code_depnum_ccdc_archive 'CCDC 868560' #TrackingRef '- BMBO CIF.cif' _audit_creation_method SHELXL-97 _computing_data_collection ; CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009) ; _computing_cell_refinement ; CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009) ; _computing_data_reduction ; CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009) ; _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 1273 _chemical_formula_moiety ? _chemical_formula_sum 'B6 Ba2 Mg O12' _chemical_formula_weight 555.83 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M R-3(h) _symmetry_Int_Tables_number 148 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 7.094(5) _cell_length_b 7.094(5) _cell_length_c 16.721(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 728.7(9) _cell_formula_units_Z 3 _cell_measurement_temperature 293 _cell_measurement_reflns_used 965 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 32.9 _exptl_crystal_description plate _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.04 _exptl_crystal_density_diffrn 3.800 _exptl_absorpt_coefficient_mu 8.190 _exptl_absorpt_correction_type Numerical _exptl_absorpt_correction_T_max 0.794 _exptl_absorpt_correction_T_min 0.568 _exptl_crystal_F_000 750 _exptl_absorpt_process_details ; CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009) ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 _diffrn_source_power 0.6 _diffrn_source_voltage 50.0 _diffrn_source_current 12.0 _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_source 'Sealed Tube' _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_measurement_specimen_support Fiber _diffrn_detector CCD _diffrn_measurement_device ; XtaLABmini: Fixed Chi 2 circle ; _diffrn_measurement_device_type ; Rigaku Mercury375R (2x2 bin mode) ; _diffrn_detector_area_resol_mean 13.6612 _diffrn_measurement_method 'profile data from \w-scans' _diffrn_reflns_number 3364 _diffrn_reflns_av_R_equivalents 0.041 _diffrn_reflns_av_unetI/netI 0.044 _diffrn_reflns_theta_min 3.5 _diffrn_reflns_theta_max 32.9 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 22 _reflns_number_total 612 _reflns_number_gt 581 _reflns_threshold_expression >2sigma(I) _diffrn_measurement_details ; scan: Number of images: 180 Slice: -60.0000 - 120.0000 Image width: 1.0000 Exp time: 10.0000 Rotation axis: Omega Omega: 0.0000 Chi: 54.0000 Phi: 0.0000 XTD: 49.6608 2theta: 29.9237 scan: Number of images: 180 Slice: -60.0000 - 120.0000 Image width: 1.0000 Exp time: 10.0000 Rotation axis: Omega Omega: 0.0000 Chi: 54.0000 Phi: 120.0000 XTD: 49.6608 2theta: 29.9237 scan: Number of images: 180 Slice: -60.0000 - 120.0000 Image width: 1.0000 Exp time: 10.0000 Rotation axis: Omega Omega: 0.0000 Chi: 54.0000 Phi: 240.0000 XTD: 49.6608 2theta: 29.9237 ; _diffrn_orient_matrix_UB_11 0.005475 _diffrn_orient_matrix_UB_12 -0.153892 _diffrn_orient_matrix_UB_13 0.052721 _diffrn_orient_matrix_UB_21 -0.019468 _diffrn_orient_matrix_UB_22 -0.032540 _diffrn_orient_matrix_UB_23 0.158286 _diffrn_orient_matrix_UB_31 -0.059023 _diffrn_orient_matrix_UB_32 -0.004934 _diffrn_orient_matrix_UB_33 -0.008274 _diffrn_orient_matrix_type d*Trek _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.9059P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0107(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 612 _refine_ls_number_parameters 34 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0321 _refine_ls_R_factor_gt 0.0278 _refine_ls_wR_factor_ref 0.0686 _refine_ls_wR_factor_gt 0.0595 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba Ba 0.6667 0.3333 0.121506(15) 0.01025(18) Uani 1 3 d S . . Mg Mg 0.0000 0.0000 0.0000 0.0082(5) Uani 1 6 d S . . B B 0.1643(6) 0.7214(6) 0.07825(17) 0.0095(6) Uani 1 1 d . . . O1 O 0.2336(4) 0.2375(4) 0.07995(13) 0.0119(4) Uani 1 1 d . . . O2 O 0.1183(4) 0.5035(4) 0.07806(14) 0.0154(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba 0.0092(2) 0.0092(2) 0.0123(2) 0.000 0.000 0.00462(10) Mg 0.0081(8) 0.0081(8) 0.0085(9) 0.000 0.000 0.0041(4) B 0.0063(14) 0.0114(15) 0.0111(12) 0.0007(10) -0.0006(10) 0.0048(12) O1 0.0124(11) 0.0082(11) 0.0158(9) -0.0006(7) -0.0012(7) 0.0056(9) O2 0.0107(11) 0.0096(12) 0.0253(10) -0.0004(8) -0.0004(8) 0.0046(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba O1 2.767(3) 14 ? Ba O1 2.767(3) 13 ? Ba O1 2.767(3) 15 ? Ba O1 2.880(3) 2_655 ? Ba O1 2.880(3) 3_665 ? Ba O1 2.880(3) . ? Ba O2 2.895(3) 3 ? Ba O2 2.895(3) 1_655 ? Ba O2 2.895(3) 2_665 ? Ba B 3.294(4) 3 ? Ba B 3.294(4) 1_655 ? Ba B 3.294(4) 2_665 ? Mg O1 2.140(3) . ? Mg O1 2.140(3) 10 ? Mg O1 2.140(3) 12 ? Mg O1 2.140(3) 3 ? Mg O1 2.140(3) 11 ? Mg O1 2.140(3) 2 ? Mg Ba 3.542(3) 13 ? Mg Ba 3.542(3) 7_444 ? B O1 1.327(4) 3_565 ? B O2 1.403(5) 3_565 ? B O2 1.411(5) . ? B Ba 3.294(4) 1_455 ? O1 B 1.327(4) 2_665 ? O1 Ba 2.767(3) 13 ? O2 B 1.403(5) 2_665 ? O2 Ba 2.895(3) 1_455 ? 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_3 _geom_angle_publ_flag O1 Ba O1 63.08(9) 14 13 ? O1 Ba O1 63.08(9) 14 15 ? O1 Ba O1 63.08(9) 13 15 ? O1 Ba O1 78.75(8) 14 2_655 ? O1 Ba O1 90.28(9) 13 2_655 ? O1 Ba O1 140.08(6) 15 2_655 ? O1 Ba O1 90.28(9) 14 3_665 ? O1 Ba O1 140.08(6) 13 3_665 ? O1 Ba O1 78.75(8) 15 3_665 ? O1 Ba O1 114.37(4) 2_655 3_665 ? O1 Ba O1 140.08(6) 14 . ? O1 Ba O1 78.75(8) 13 . ? O1 Ba O1 90.28(9) 15 . ? O1 Ba O1 114.37(4) 2_655 . ? O1 Ba O1 114.37(4) 3_665 . ? O1 Ba O2 106.88(7) 14 3 ? O1 Ba O2 69.79(8) 13 3 ? O1 Ba O2 130.92(7) 15 3 ? O1 Ba O2 48.61(7) 2_655 3 ? O1 Ba O2 149.92(7) 3_665 3 ? O1 Ba O2 67.31(7) . 3 ? O1 Ba O2 69.79(8) 14 1_655 ? O1 Ba O2 130.92(7) 13 1_655 ? O1 Ba O2 106.88(7) 15 1_655 ? O1 Ba O2 67.31(7) 2_655 1_655 ? O1 Ba O2 48.61(7) 3_665 1_655 ? O1 Ba O2 149.92(7) . 1_655 ? O2 Ba O2 113.93(4) 3 1_655 ? O1 Ba O2 130.92(7) 14 2_665 ? O1 Ba O2 106.88(7) 13 2_665 ? O1 Ba O2 69.79(8) 15 2_665 ? O1 Ba O2 149.92(7) 2_655 2_665 ? O1 Ba O2 67.31(7) 3_665 2_665 ? O1 Ba O2 48.61(7) . 2_665 ? O2 Ba O2 113.93(4) 3 2_665 ? O2 Ba O2 113.93(4) 1_655 2_665 ? O1 Ba B 90.10(8) 14 3 ? O1 Ba B 76.93(8) 13 3 ? O1 Ba B 138.54(7) 15 3 ? O1 Ba B 23.63(8) 2_655 3 ? O1 Ba B 135.68(8) 3_665 3 ? O1 Ba B 92.39(8) . 3 ? O2 Ba B 25.32(8) 3 3 ? O2 Ba B 90.62(8) 1_655 3 ? O2 Ba B 136.70(8) 2_665 3 ? O1 Ba B 76.93(8) 14 1_655 ? O1 Ba B 138.54(7) 13 1_655 ? O1 Ba B 90.10(8) 15 1_655 ? O1 Ba B 92.39(8) 2_655 1_655 ? O1 Ba B 23.63(8) 3_665 1_655 ? O1 Ba B 135.68(8) . 1_655 ? O2 Ba B 136.70(8) 3 1_655 ? O2 Ba B 25.32(8) 1_655 1_655 ? O2 Ba B 90.62(8) 2_665 1_655 ? B Ba B 115.32(4) 3 1_655 ? O1 Ba B 138.54(7) 14 2_665 ? O1 Ba B 90.10(8) 13 2_665 ? O1 Ba B 76.93(8) 15 2_665 ? O1 Ba B 135.68(8) 2_655 2_665 ? O1 Ba B 92.39(8) 3_665 2_665 ? O1 Ba B 23.63(8) . 2_665 ? O2 Ba B 90.62(8) 3 2_665 ? O2 Ba B 136.70(8) 1_655 2_665 ? O2 Ba B 25.32(8) 2_665 2_665 ? B Ba B 115.32(4) 3 2_665 ? B Ba B 115.32(4) 1_655 2_665 ? O1 Mg O1 180.0 . 10 ? O1 Mg O1 94.90(10) . 12 ? O1 Mg O1 85.10(10) 10 12 ? O1 Mg O1 85.10(10) . 3 ? O1 Mg O1 94.90(10) 10 3 ? O1 Mg O1 180.00(13) 12 3 ? O1 Mg O1 94.90(10) . 11 ? O1 Mg O1 85.10(10) 10 11 ? O1 Mg O1 85.10(10) 12 11 ? O1 Mg O1 94.90(10) 3 11 ? O1 Mg O1 85.10(10) . 2 ? O1 Mg O1 94.90(10) 10 2 ? O1 Mg O1 94.90(10) 12 2 ? O1 Mg O1 85.10(10) 3 2 ? O1 Mg O1 180.00(13) 11 2 ? O1 Mg Ba 51.34(7) . 13 ? O1 Mg Ba 128.66(7) 10 13 ? O1 Mg Ba 128.66(7) 12 13 ? O1 Mg Ba 51.34(7) 3 13 ? O1 Mg Ba 128.66(7) 11 13 ? O1 Mg Ba 51.34(7) 2 13 ? O1 Mg Ba 128.66(7) . 7_444 ? O1 Mg Ba 51.34(7) 10 7_444 ? O1 Mg Ba 51.34(7) 12 7_444 ? O1 Mg Ba 128.66(7) 3 7_444 ? O1 Mg Ba 51.34(7) 11 7_444 ? O1 Mg Ba 128.66(7) 2 7_444 ? Ba Mg Ba 180.0 13 7_444 ? O1 B O2 123.4(3) 3_565 3_565 ? O1 B O2 120.4(3) 3_565 . ? O2 B O2 116.2(3) 3_565 . ? O1 B Ba 60.42(18) 3_565 1_455 ? O2 B Ba 167.02(19) 3_565 1_455 ? O2 B Ba 61.34(17) . 1_455 ? B O1 Mg 121.1(2) 2_665 . ? B O1 Ba 115.30(19) 2_665 13 ? Mg O1 Ba 91.50(11) . 13 ? B O1 Ba 96.0(2) 2_665 . ? Mg O1 Ba 130.65(10) . . ? Ba O1 Ba 101.25(8) 13 . ? B O2 B 123.8(3) 2_665 . ? B O2 Ba 140.3(2) 2_665 1_455 ? B O2 Ba 93.3(2) . 1_455 ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 33.04 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.398 _refine_diff_density_min -2.434 _refine_diff_density_rms 0.302