# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Xianhui Bu' _publ_contact_author_email XBU@CSULB.EDU _publ_section_title ; Zinc(II)-Boron(III)-Imidazolate Framework (ZBIF) with Unusual Pentagonal Channels Prepared from Deep Eutectic Solvent ; loop_ _publ_author_name 'Xianhui Bu.' 'Shumei Chen.' 'Pingyun Feng.' 'Tao Wu.' 'Jian Zhang.' # Attachment 'a.cif' data_a _database_code_depnum_ccdc_archive 'CCDC 738477' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H15 B Cl2 N10 Zn2' _chemical_formula_weight 547.82 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M P-42(1)m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' _cell_length_a 13.0570(3) _cell_length_b 13.0570(3) _cell_length_c 6.5702(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1120.12(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 936 _cell_measurement_theta_min 3.10 _cell_measurement_theta_max 21.51 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.624 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 548 _exptl_absorpt_coefficient_mu 2.403 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5532 _diffrn_reflns_av_R_equivalents 0.0581 _diffrn_reflns_av_sigmaI/netI 0.0521 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 25.09 _reflns_number_total 1054 _reflns_number_gt 911 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0303P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.03(2) _refine_ls_number_reflns 1054 _refine_ls_number_parameters 76 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0432 _refine_ls_R_factor_gt 0.0333 _refine_ls_wR_factor_ref 0.0663 _refine_ls_wR_factor_gt 0.0628 _refine_ls_goodness_of_fit_ref 0.983 _refine_ls_restrained_S_all 0.983 _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 Zn1 Zn 0.33736(3) 0.83736(3) 0.57211(9) 0.02830(19) Uani 1 2 d S . . Cl1 Cl 0.31356(10) 0.81356(10) 0.2373(2) 0.0505(5) Uani 1 2 d S . . B1 B 0.0000 1.0000 1.0000 0.0189(19) Uani 1 4 d S . . N1 N 0.0678(2) 0.9322(2) 0.8629(4) 0.0226(7) Uani 1 1 d . . . N2 N 0.1982(2) 0.8706(2) 0.6839(5) 0.0273(8) Uani 1 1 d . . . N3 N 0.4395(3) 0.9395(3) 0.6574(8) 0.0383(13) Uani 1 2 d S . . C1 C 0.1688(3) 0.9356(3) 0.8254(5) 0.0262(9) Uani 1 1 d . . . H1A H 0.2136 0.9795 0.8928 0.031 Uiso 1 1 calc R . . C2 C 0.0307(3) 0.8590(3) 0.7297(6) 0.0332(10) Uani 1 1 d . . . H2A H -0.0373 0.8389 0.7166 0.040 Uiso 1 1 calc R . . C3 C 0.1097(3) 0.8224(3) 0.6234(5) 0.0318(10) Uani 1 1 d . . . H3A H 0.1056 0.7720 0.5237 0.038 Uiso 1 1 calc R . . C4 C 0.4638(3) 0.9638(3) 0.8544(9) 0.055(2) Uani 1 2 d S . . H4A H 0.4346 0.9346 0.9697 0.066 Uiso 1 2 calc SR . . C5 C 0.5000 1.0000 0.5475(14) 0.044(2) Uani 1 4 d S . . H5A H 0.5000 1.0000 0.4059 0.053 Uiso 1 4 calc SR . . 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 Zn1 0.0236(2) 0.0236(2) 0.0377(3) 0.0024(2) 0.0024(2) 0.0017(3) Cl1 0.0587(8) 0.0587(8) 0.0340(9) 0.0054(5) 0.0054(5) 0.0242(9) B1 0.016(3) 0.016(3) 0.024(4) 0.000 0.000 0.000 N1 0.0176(19) 0.0246(19) 0.0257(18) -0.0014(13) -0.0023(13) -0.0012(15) N2 0.024(2) 0.025(2) 0.0326(18) -0.0030(15) 0.0023(14) 0.0004(15) N3 0.033(2) 0.033(2) 0.049(3) 0.0028(16) 0.0028(16) -0.011(2) C1 0.021(2) 0.024(2) 0.034(2) 0.0025(16) -0.0045(19) -0.003(2) C2 0.023(2) 0.036(3) 0.040(2) -0.0111(19) -0.0043(17) -0.007(2) C3 0.033(2) 0.030(3) 0.032(2) -0.0092(18) 0.0026(18) -0.002(2) C4 0.063(3) 0.063(3) 0.038(4) 0.005(2) 0.005(2) -0.032(4) C5 0.041(4) 0.041(4) 0.051(6) 0.000 0.000 -0.002(5) _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 Zn1 N3 1.967(5) . ? Zn1 N2 2.007(3) . ? Zn1 N2 2.007(3) 8_455 ? Zn1 Cl1 2.2433(16) . ? B1 N1 1.542(3) 4_667 ? B1 N1 1.542(3) . ? B1 N1 1.542(3) 2_575 ? B1 N1 1.542(3) 3_467 ? N1 C1 1.343(5) . ? N1 C2 1.383(5) . ? N2 C1 1.316(5) . ? N2 C3 1.374(5) . ? N3 C5 1.330(6) . ? N3 C4 1.370(7) . ? C1 H1A 0.9300 . ? C2 C3 1.335(5) . ? C2 H2A 0.9300 . ? C3 H3A 0.9300 . ? C4 C4 1.336(12) 2_675 ? C4 H4A 0.9300 . ? C5 N3 1.330(6) 2_675 ? C5 H5A 0.9300 . ? 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 N3 Zn1 N2 111.26(12) . . ? N3 Zn1 N2 111.26(12) . 8_455 ? N2 Zn1 N2 104.95(19) . 8_455 ? N3 Zn1 Cl1 117.86(15) . . ? N2 Zn1 Cl1 105.26(10) . . ? N2 Zn1 Cl1 105.26(10) 8_455 . ? N1 B1 N1 109.95(11) 4_667 . ? N1 B1 N1 109.95(11) 4_667 2_575 ? N1 B1 N1 108.5(2) . 2_575 ? N1 B1 N1 108.5(2) 4_667 3_467 ? N1 B1 N1 109.95(11) . 3_467 ? N1 B1 N1 109.95(11) 2_575 3_467 ? C1 N1 C2 104.5(3) . . ? C1 N1 B1 130.6(3) . . ? C2 N1 B1 124.4(3) . . ? C1 N2 C3 104.8(3) . . ? C1 N2 Zn1 131.4(3) . . ? C3 N2 Zn1 123.8(2) . . ? C5 N3 C4 103.7(5) . . ? C5 N3 Zn1 130.6(5) . . ? C4 N3 Zn1 125.7(4) . . ? N2 C1 N1 113.2(3) . . ? N2 C1 H1A 123.4 . . ? N1 C1 H1A 123.4 . . ? C3 C2 N1 107.9(3) . . ? C3 C2 H2A 126.0 . . ? N1 C2 H2A 126.0 . . ? C2 C3 N2 109.5(3) . . ? C2 C3 H3A 125.2 . . ? N2 C3 H3A 125.2 . . ? C4 C4 N3 109.1(3) 2_675 . ? C4 C4 H4A 125.4 2_675 . ? N3 C4 H4A 125.4 . . ? N3 C5 N3 114.2(8) 2_675 . ? N3 C5 H5A 122.9 2_675 . ? N3 C5 H5A 122.9 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.09 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.356 _refine_diff_density_min -0.263 _refine_diff_density_rms 0.064