# Supplementary Material (ESI) for Chemical Science # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Chemical Science' _journal_coden_Cambridge 1475 _publ_contact_author_name 'Nakcheol Jeong' _publ_contact_author_address ; Asan Science Building 310 Seoul 136-701 ; _publ_contact_author_email njeong@korea.ac.kr loop_ _publ_author_name N.Jeong K.S.Jeong S.Shin Y.Go S.Lee J.Kim O.Yaghi data_CuBP _database_code_depnum_ccdc_archive 'CCDC 775002' #TrackingRef '- (S)-KUMOF-1 (cif).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H28 Cu2 O14' _chemical_formula_weight 763.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M I432 #(No. 211) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1/2, -x+1/2, -y+1/2' '-z+1/2, -x+1/2, y+1/2' '-z+1/2, x+1/2, -y+1/2' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x+1/2' '-y+1/2, -z+1/2, x+1/2' 'y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, x+1/2' '-z+1/2, -y+1/2, -x+1/2' _cell_length_a 30.1892(2) _cell_length_b 30.1892(2) _cell_length_c 30.1892(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 27514.1(3) _cell_formula_units_Z 6 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.36 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.277 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2340 _exptl_absorpt_coefficient_mu 0.395 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 53379 _diffrn_reflns_av_R_equivalents 0.0471 _diffrn_reflns_av_sigmaI/netI 0.0284 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 64.63 _reflns_number_total 3874 _reflns_number_gt 1276 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruekr SAMRT' _computing_cell_refinement 'Bruekr SAINT' _computing_data_reduction 'Bruekr SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruekr XP' _computing_publication_material 'Bruker XCIF' _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^)+(0.1428P)^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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000009(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.60(10) _refine_ls_number_reflns 3874 _refine_ls_number_parameters 68 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.1328 _refine_ls_R_factor_gt 0.0613 _refine_ls_wR_factor_ref 0.2227 _refine_ls_wR_factor_gt 0.1891 _refine_ls_goodness_of_fit_ref 0.741 _refine_ls_restrained_S_all 0.741 _refine_ls_shift/su_max 0.001 _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 Cu1 Cu 0.5000 0.5000 0.95673(3) 0.1457(6) Uani 1 4 d S . . O1W O 0.5000 0.5000 0.88358(14) 0.2024(16) Uani 1 4 d S . . O1 O 0.50089(13) 0.56295(7) 0.96252(8) 0.1682(10) Uani 1 1 d . . . C1 C 0.5000 0.58272(11) 1.0000 0.177(3) Uani 1 2 d SD . . C2 C 0.5000 0.63269(18) 1.0000 0.181(2) Uani 1 2 d SD . . C3 C 0.50231(8) 0.65432(12) 0.95935(13) 0.1975(18) Uani 1 1 d D . . H3 H 0.5038 0.6379 0.9333 0.237 Uiso 0.50 1 calc PR . . C4 C 0.50242(8) 0.70184(15) 0.95732(16) 0.218(2) Uani 1 1 d D . . C5 C 0.5000 0.72317(15) 1.0000 0.195(2) Uani 1 2 d SD . . C6 C 0.50492(17) 0.7277(6) 0.9133(3) 0.339(16) Uani 0.50 1 d PDU . . O2 O 0.50469(16) 0.7272(2) 0.91729(19) 0.312(9) Uani 0.50 1 d PDU . . 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 Cu1 0.1056(5) 0.1056(5) 0.2257(11) 0.000 0.000 0.000 O1W 0.202(3) 0.202(3) 0.203(4) 0.000 0.000 0.000 O1 0.1688(18) 0.0841(15) 0.252(2) -0.0234(12) 0.024(3) -0.042(2) C1 0.118(3) 0.033(2) 0.381(10) 0.000 -0.061(8) 0.000 C2 0.153(4) 0.141(5) 0.248(7) 0.000 0.039(8) 0.000 C3 0.252(4) 0.092(3) 0.248(5) -0.011(2) 0.054(6) -0.003(5) C4 0.268(5) 0.140(4) 0.247(6) -0.063(4) -0.041(6) -0.024(6) C5 0.198(5) 0.102(3) 0.284(7) 0.000 -0.054(8) 0.000 C6 0.33(2) 0.42(3) 0.27(2) 0.018(16) -0.02(2) -0.04(3) O2 0.64(2) 0.095(4) 0.203(10) 0.046(5) 0.035(15) 0.061(12) _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 Cu1 O1 1.9085(19) . ? Cu1 O1 1.9085(19) 2_665 ? Cu1 O1 1.9085(19) 15_565 ? Cu1 O1 1.9085(19) 16_655 ? Cu1 O1W 2.208(4) . ? Cu1 Cu1 2.6124(18) 3_657 ? O1 C1 1.2796(19) . ? C1 O1 1.2796(19) 3_657 ? C1 C2 1.509(6) . ? C2 C3 1.392(3) 3_657 ? C2 C3 1.392(3) . ? C3 C4 1.436(5) . ? C4 O2 1.432(5) . ? C4 C5 1.442(4) . ? C4 C6 1.544(8) . ? C5 C4 1.442(4) 3_657 ? C5 C5 1.620(9) 46_465 ? 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 Cu1 O1 169.50(15) . 2_665 ? O1 Cu1 O1 89.520(15) . 15_565 ? O1 Cu1 O1 89.520(14) 2_665 15_565 ? O1 Cu1 O1 89.520(14) . 16_655 ? O1 Cu1 O1 89.520(15) 2_665 16_655 ? O1 Cu1 O1 169.50(15) 15_565 16_655 ? O1 Cu1 O1W 95.25(8) . . ? O1 Cu1 O1W 95.25(8) 2_665 . ? O1 Cu1 O1W 95.25(8) 15_565 . ? O1 Cu1 O1W 95.25(8) 16_655 . ? O1 Cu1 Cu1 84.75(8) . 3_657 ? O1 Cu1 Cu1 84.75(8) 2_665 3_657 ? O1 Cu1 Cu1 84.75(8) 15_565 3_657 ? O1 Cu1 Cu1 84.75(8) 16_655 3_657 ? O1W Cu1 Cu1 180.000(1) . 3_657 ? C1 O1 Cu1 123.0(2) . . ? O1 C1 O1 124.4(4) 3_657 . ? O1 C1 C2 117.80(19) 3_657 . ? O1 C1 C2 117.80(19) . . ? C3 C2 C3 124.0(6) 3_657 . ? C3 C2 C1 118.0(3) 3_657 . ? C3 C2 C1 118.0(3) . . ? C2 C3 C4 120.4(4) . . ? C3 C4 O2 124.7(4) . . ? C3 C4 C5 114.1(5) . . ? O2 C4 C5 121.2(5) . . ? C3 C4 C6 122.9(8) . . ? O2 C4 C6 1.9(8) . . ? C5 C4 C6 123.1(8) . . ? C4 C5 C4 127.0(6) 3_657 . ? C4 C5 C5 116.5(3) 3_657 46_465 ? C4 C5 C5 116.5(3) . 46_465 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 64.63 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.190 _refine_diff_density_min -0.365 _refine_diff_density_rms 0.028 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.003 -0.006 -0.003 24002 7298 ' ' _platon_squeeze_details ; ;