# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1782 data_GUS1 _publ_contact_author_name 'Jacques Plevert' _publ_contact_author_address ; Department of Chemistry & Biochemistry Physical Sciences D-121 Arizona State University Tempe, AZ 85287-1604 USA ; _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name _publ_author_address 'Jacques Plevert' ; Department of Chemical System Engineering The University of Tokyo Tokyo 113-8656 Japan ; 'Yoshihiro Kubota' ; Department of Chemistry Faculty of Engineering Gifu University Gifu 501-1193 Japan ; 'Takahisa Honda' ; Department of Chemistry Faculty of Engineering Gifu University Gifu 501-1193 Japan ; 'Yoshihiro Sugi' ; Department of Chemistry Faculty of Engineering Gifu University Gifu 501-1193 Japan ; _publ_section_title ; GUS-1: a mordenite-like molecular sieve with the 12-ring channel of ZSM-12 ; _publ_section_exptl_refinement ? _computing_data_collection ? _computing_cell_refinement 'TREOR' _computing_data_reduction 'GSAS' _computing_structure_solution ? _computing_structure_refinement 'GSAS' _computing_molecular_graphics 'CVIS' _computing_publication_material ? _chemical_formula_sum 'Si32 O64' _chemical_formula_weight 1922.70 _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'C 2 2 2' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '+x,-y,-z' '-x,+y,-z' '-x,-y,+z' '+x+1/2,+y+1/2,+z' '+x+1/2,-y+1/2,-z' '-x+1/2,+y+1/2,-z' '-x+1/2,-y+1/2,+z' _cell_length_a 16.4206(4) _cell_length_b 20.0540(4) _cell_length_c 5.0464(1) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1661.8(1) _exptl_crystal_density_diffrn 1.860 _diffrn_radiation_type 'synchrotron' _diffrn_radiation_wavelength 1.196417 _cell_measurement_reflns_used 16 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _diffrn_ambient_temperature 295 _exptl_cryst_F_000 960 _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device 'powder diffractometer' _diffrn_measurement_method 2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_radiation_monochromator 'Ge monochromator' _diffrn_reflns_number ? _reflns_number_total 132 _diffrn_reflns_theta_max 42.2 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 3 _refine_ls_structure_factor_coef ? _refine_ls_R_factor_gt 0.098 _refine_ls_wR_factor_ref 0.117 _refine_ls_goodness_of_fit_ref 4.60 _refine_ls_number_reflns 456 _refine_ls_number_parameters 104 _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max 6.92 _refine_diff_density_max 0.550 _refine_diff_density_min -0.463 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? _atoms_sites_solution_primary ? _atoms_sites_solution_secondary ? loop_ _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 SI1 .3074(17) .1879(18) .478(8) 1.0 Uiso .025 8 SI2 .1818(21) .0767(13) .527(11) 1.0 Uiso .025 8 SI3 .0937(16) .1222(15) .016(13) 1.0 Uiso .025 8 SI4 .0964(17) .2819(15) -.002(14) 1.0 Uiso .025 8 O1 .3549(30) .1874(29) .754(15) 1.0 Uiso .03 8 O2 .384(4) .2092(25) .307(14) 1.0 Uiso .03 8 O3 .25 .25 .522(24) 1.0 Uiso .03 4 O4 .2644(26) .1170(21) .477(16) 1.0 Uiso .03 8 O5 .1537(30) .0785(24) .834(11) 1.0 Uiso .03 8 O6 .212(4) .0 .5 1.0 Uiso .03 4 O7 .1151(31) .1023(21) .317(13) 1.0 Uiso .03 8 O8 .0 .1006(35) .0 1.0 Uiso .03 4 O9 .1021(18) .2021(24) -.013(11) 1.0 Uiso .03 8 O10 .0 .297(5) .0 1.0 Uiso .03 4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance SI1 O1 1.60(8) SI1 O2 1.59(7) SI1 O3 1.58(3) SI1 O4 1.59(5) SI2 O4 1.60(5) SI2 O5 1.62(5) SI2 O6 1.62(3) SI2 O7 1.61(5) SI3 O5 1.61(5) SI3 O7 1.61(6) SI3 O8 1.60(3) SI3 O9 1.62(4) SI4 O1 1.60(5) SI4 O2 1.60(6) SI4 O9 1.60(4) SI4 O10 1.61(4) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1 SI1 SI4 157.(5) O2 SI1 SI4 136.(5) O3 SI1 SI1 164.(9) O4 SI1 SI2 146.(4) O5 SI2 SI3 137.(4) O6 SI2 SI2 144.(6) O7 SI2 SI3 148.(4) O8 SI3 SI3 149.(6) O9 SI3 SI4 169.(4) O10 SI4 SI4 158.(10) SI1 O1 O2 95.(4) SI1 O1 O3 100.(5) SI1 O1 O4 102.(4) SI1 O2 O3 110.(4) SI1 O2 O4 126.(4) SI1 O3 O4 116.(3) SI2 O4 O5 112.(4) SI2 O4 O6 102.(4) SI2 O4 O7 108.(4) SI2 O5 O6 101.(4) SI2 O5 O7 115.(4) SI2 O6 O7 117.(4) SI3 O5 O7 105.(4) SI3 O5 O8 114.(4) SI3 O5 O9 116.(4) SI3 O7 O8 101.(4) SI3 O7 O9 108.(4) SI3 O8 O9 110.(4) SI4 O1 O2 128.(4) SI4 O1 O9 109.(4) SI4 O1 O10 115.(4) SI4 O2 O9 98.(4) SI4 O2 O10 100.(5) SI4 O9 O10 104.(4) #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#