# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1834 data_wtwong817-TCLau084 #------------------------------------------------------------------------------ _audit_creation_date 'Wed Dec 17 16:39:38 1997' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' #------------------------------------------------------------------------------ _cell_length_a 7.267(1) _cell_length_b 31.143(2) _cell_length_c 16.758(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3792.6(6) _cell_formula_units_Z 8 _cell_measurement_temperature 298.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n ' _symmetry_Int_Tables_number 60 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2-y,1/2+z' '1/2+x,1/2-y, -z' ' -x, +y,1/2-z' ' -x, -y, -z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2+y, +z' ' +x, -y,1/2+z' #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.120 _exptl_crystal_density_diffrn 2.570 _exptl_crystal_density_meas ? _chemical_formula_weight 733.82 _chemical_formula_analytical ? _chemical_formula_sum 'C12 H20 Au2 Cu N8 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 2680.00 _exptl_absorpt_coefficient_mu 16.610 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ _diffrn_special_details none _diffrn_ambient_temperature 298.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector ? _diffrn_measurement_device 'unknown' _diffrn_measurement_method 'omega scans with profile analysis' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 13138 _reflns_number_total 3747 _reflns_number_observed 1725 _reflns_observed_criterion 1.50 _diffrn_reflns_av_R_equivalents 0.05 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 25.65 _diffrn_reflns_reduction_process ? _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Au 0 16 -2.013 8.802 'International Tables' Cu 0 8 0.320 1.265 'International Tables' N 0 64 0.006 0.003 'International Tables' C 0 96 0.003 0.002 'International Tables' H 0 160 0.000 0.000 'International Tables' #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Au(1) 0.2084(2) 0.22396(4) 0.77713(6) 0.0489(3) Uij ? ? Au(2) 0.2208(2) 0.49232(5) 0.73219(7) 0.0585(4) Uij ? ? Cu(1) -0.1548(5) 0.1422(1) 0.9904(2) 0.044(1) Uij ? ? N(1) 0.042(3) 0.177(1) 0.925(1) 0.060(9) Uij ? ? N(2) 0.380(4) 0.268(1) 0.629(2) 0.09(1) Uij ? ? N(3) 0.335(4) 0.565(2) 0.845(2) 0.14(2) Uij ? ? N(4) 0.154(4) 0.418(1) 0.613(2) 0.12(2) Uij ? ? N(5) -0.381(4) 0.170(1) 0.940(2) 0.08(1) Uij ? ? N(6) -0.207(3) 0.0908(9) 0.921(1) 0.054(8) Uij ? ? N(7) -0.044(3) 0.1010(9) 1.066(1) 0.053(8) Uij ? ? N(8) -0.223(3) 0.1747(9) 1.088(1) 0.055(8) Uij ? ? C(1) 0.103(3) 0.195(1) 0.871(2) 0.05(1) Uij ? ? C(2) 0.316(3) 0.255(1) 0.683(2) 0.055(10) Uij ? ? C(3) 0.284(4) 0.535(1) 0.803(2) 0.08(1) Uij ? ? C(4) 0.156(4) 0.445(2) 0.659(2) 0.09(2) Uij ? ? C(5) -0.479(7) 0.131(2) 0.909(3) 0.11(2) Uij ? ? C(6) -0.375(5) 0.102(2) 0.875(4) 0.22(3) Uij ? ? C(7) -0.192(7) 0.055(2) 0.973(3) 0.13(2) Uij ? ? C(8) -0.105(8) 0.058(2) 1.043(5) 0.21(3) Uij ? ? C(9) -0.130(8) 0.110(2) 1.141(2) 0.15(2) Uij ? ? C(10) -0.174(9) 0.151(1) 1.158(2) 0.13(2) Uij ? ? C(11) -0.413(7) 0.184(2) 1.082(3) 0.12(1) Uij ? ? C(12) -0.482(5) 0.190(2) 1.009(3) 0.16(3) Uij ? ? H(1) -0.3541 0.1873 0.9042 0.0929 Uij ? ? H(2) -0.1205 0.0890 0.8875 0.0642 Uij ? ? H(3) 0.0710 0.1031 1.0685 0.0635 Uij ? ? H(4) -0.1653 0.1981 1.0875 0.0653 Uij ? ? H(5) -0.5418 0.1181 0.9525 0.1279 Uij ? ? H(6) -0.5661 0.1407 0.8707 0.1279 Uij ? ? H(7) -0.3382 0.1123 0.8245 0.2584 Uij ? ? H(8) -0.4457 0.0766 0.8690 0.2584 Uij ? ? H(9) -0.3144 0.0459 0.9844 0.1595 Uij ? ? H(10) -0.1315 0.0328 0.9433 0.1595 Uij ? ? H(11) 0.0017 0.0402 1.0400 0.2480 Uij ? ? H(12) -0.1848 0.0476 1.0829 0.2480 Uij ? ? H(13) -0.2403 0.0942 1.1429 0.1784 Uij ? ? H(14) -0.0484 0.1009 1.1815 0.1784 Uij ? ? H(15) -0.0720 0.1649 1.1826 0.1586 Uij ? ? H(16) -0.2759 0.1515 1.1938 0.1586 Uij ? ? H(17) -0.4788 0.1776 1.1163 0.2830 Uij ? ? H(18) -0.4358 0.2091 1.1124 0.1491 Uij ? ? H(19) -0.4849 0.2201 0.9991 0.1936 Uij ? ? H(20) -0.6041 0.1791 1.0082 0.1936 Uij ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au(1) 0.0414(6) 0.0568(9) 0.0484(6) -0.0057(6) -0.0012(5) 0.0063(6) Au(2) 0.0528(7) 0.0589(10) 0.0637(7) 0.0014(7) 0.0029(6) -0.0021(6) Cu(1) 0.039(2) 0.047(3) 0.045(2) 0.000(2) -0.005(1) 0.004(2) N(1) 0.04(1) 0.08(2) 0.06(2) 0.00(2) 0.00(1) 0.02(2) N(2) 0.06(2) 0.10(3) 0.10(2) -0.02(2) 0.03(2) 0.05(2) N(3) 0.07(2) 0.18(5) 0.17(3) 0.02(3) -0.06(2) -0.09(3) N(4) 0.06(2) 0.16(4) 0.14(3) 0.01(2) 0.06(2) -0.06(3) N(5) 0.06(2) 0.09(3) 0.08(2) 0.01(2) 0.01(2) 0.02(2) N(6) 0.03(1) 0.07(2) 0.06(1) -0.01(1) 0.00(1) -0.03(1) N(7) 0.05(1) 0.07(2) 0.05(1) 0.01(1) -0.01(1) 0.03(1) N(8) 0.04(1) 0.06(2) 0.06(1) 0.01(1) -0.02(1) -0.02(1) C(1) 0.01(1) 0.04(2) 0.11(2) 0.01(1) -0.01(1) 0.03(2) C(2) 0.03(2) 0.04(2) 0.10(2) -0.03(2) 0.00(2) 0.01(2) C(3) 0.04(2) 0.07(3) 0.13(3) -0.03(2) -0.05(2) 0.02(2) C(4) 0.04(2) 0.15(5) 0.08(2) -0.02(2) 0.01(2) -0.06(3) C(5) 0.13(4) 0.07(4) 0.12(4) -0.01(4) -0.01(3) 0.02(3) C(6) 0.05(2) 0.26(8) 0.33(8) 0.07(4) -0.08(4) -0.28(7) C(7) 0.15(5) 0.14(5) 0.11(3) -0.01(4) 0.09(3) 0.02(4) C(8) 0.18(6) 0.07(4) 0.37(10) -0.05(4) -0.15(7) 0.04(6) C(9) 0.21(5) 0.19(6) 0.05(2) 0.16(5) 0.04(3) 0.03(3) C(10) 0.27(7) 0.07(3) 0.05(2) -0.11(4) 0.06(3) -0.03(2) C(12) 0.04(2) 0.33(10) 0.11(3) 0.06(3) 0.04(2) 0.10(5) #------------------------------------------------------------------------------ _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1725 _refine_ls_number_parameters 203 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0767 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0748 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.678 _refine_ls_shift/esd_max 0.0260 _refine_ls_shift/esd_mean ? _refine_diff_density_min -2.33 _refine_diff_density_max 2.16 #------------------------------------------------------------------------------ _geom_special_details ? 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 Au(1) Au(1) 3.162(2) ? ? yes Au(1) C(1) 1.97(3) ? ? yes Au(1) C(2) 2.01(3) ? ? yes Au(2) C(3) 1.84(4) ? ? yes Au(2) C(4) 1.98(4) ? ? yes Cu(1) N(1) 2.10(3) ? ? yes Cu(1) N(5) 2.03(3) ? ? yes Cu(1) N(6) 2.02(2) ? ? yes Cu(1) N(7) 1.98(2) ? ? yes Cu(1) N(8) 1.98(2) ? ? yes N(1) C(1) 1.16(4) ? ? yes N(2) C(2) 1.09(3) ? ? yes N(3) C(3) 1.22(5) ? ? yes N(4) C(4) 1.13(5) ? ? yes N(5) C(5) 1.49(5) ? ? yes N(5) C(12) 1.50(5) ? ? yes N(6) C(6) 1.48(5) ? ? yes N(6) C(7) 1.42(5) ? ? yes N(7) C(8) 1.46(6) ? ? yes N(7) C(9) 1.43(4) ? ? yes N(8) C(10) 1.43(5) ? ? yes N(8) C(11) 1.41(5) ? ? yes C(5) C(6) 1.31(6) ? ? yes C(7) C(8) 1.34(7) ? ? yes C(9) C(10) 1.35(7) ? ? yes C(11) C(12) 1.35(6) ? ? yes #------------------------------------------------------------------------------ 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 Au(1) Au(1) C(1) 81.8(7) ? ? ? yes Au(1) Au(1) C(2) 98.4(7) ? ? ? yes C(1) Au(1) C(2) 178(1) ? ? ? yes C(3) Au(2) C(4) 177(1) ? ? ? yes N(1) Cu(1) N(5) 96(1) ? ? ? yes N(1) Cu(1) N(6) 103(1) ? ? ? yes N(1) Cu(1) N(7) 112.9(10) ? ? ? yes N(1) Cu(1) N(8) 109(1) ? ? ? yes N(5) Cu(1) N(6) 86(1) ? ? ? yes N(5) Cu(1) N(7) 150(1) ? ? ? yes N(5) Cu(1) N(8) 85(1) ? ? ? yes N(6) Cu(1) N(7) 86(1) ? ? ? yes N(6) Cu(1) N(8) 146(1) ? ? ? yes N(7) Cu(1) N(8) 84(1) ? ? ? yes Cu(1) N(1) C(1) 157(2) ? ? ? yes Cu(1) N(5) C(5) 101(2) ? ? ? yes Cu(1) N(5) C(12) 105(2) ? ? ? yes C(5) N(5) C(12) 111(3) ? ? ? yes Cu(1) N(6) C(6) 105(2) ? ? ? yes Cu(1) N(6) C(7) 104(2) ? ? ? yes C(6) N(6) C(7) 124(4) ? ? ? yes Cu(1) N(7) C(8) 107(2) ? ? ? yes Cu(1) N(7) C(9) 104(2) ? ? ? yes C(8) N(7) C(9) 107(4) ? ? ? yes Cu(1) N(8) C(10) 110(2) ? ? ? yes Cu(1) N(8) C(11) 107(2) ? ? ? yes C(10) N(8) C(11) 113(3) ? ? ? yes Au(1) C(1) N(1) 176(3) ? ? ? yes Au(1) C(2) N(2) 174(3) ? ? ? yes Au(2) C(3) N(3) 175(3) ? ? ? yes Au(2) C(4) N(4) 166(3) ? ? ? yes N(5) C(5) C(6) 115(4) ? ? ? yes N(6) C(6) C(5) 114(3) ? ? ? yes N(6) C(7) C(8) 120(5) ? ? ? yes N(7) C(8) C(7) 116(5) ? ? ? yes N(7) C(9) C(10) 119(4) ? ? ? yes N(8) C(10) C(9) 111(2) ? ? ? yes N(8) C(11) C(12) 116(4) ? ? ? yes N(5) C(12) C(11) 117(3) ? ? ? yes #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation (1985, 1992). teXsan. Crystal Structure Analysis Package, The Woodlands, TX, USA 77381 ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; data_wtwong776a-TCLau067 #------------------------------------------------------------------------------ _audit_creation_date 'Wed Oct 20 11:42:55 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' #------------------------------------------------------------------------------ _cell_length_a 6.883(1) _cell_length_b 10.094(1) _cell_length_c 17.831(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1238.8(2) _cell_formula_units_Z 4 _cell_measurement_temperature 298.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c a ' _symmetry_Int_Tables_number 64 _symmetry_space_group_name_Hall ? 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' ' -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' #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.320 _exptl_crystal_size_mid 0.260 _exptl_crystal_size_min 0.240 _exptl_crystal_density_diffrn 3.418 _exptl_crystal_density_meas ? _chemical_formula_weight 637.61 _chemical_formula_analytical ? _chemical_formula_sum 'C8 Au2 Cu N6 ' _chemical_formula_moiety 'C8 Au2 Cu N6 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1108.00 _exptl_absorpt_coefficient_mu 25.394 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 1.000 #------------------------------------------------------------------------------ _diffrn_special_details none _diffrn_ambient_temperature 298.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector ? _diffrn_measurement_device 'unknown' _diffrn_measurement_method 'omega scans with profile analysis' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 5409 _reflns_number_total 687 _reflns_number_observed 547 _reflns_observed_criterion 1.50 _diffrn_reflns_av_R_equivalents 0.05 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 25.58 _diffrn_reflns_reduction_process ? _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0 4 0.320 1.265 'International Tables' Au 0 8 -2.013 8.802 'International Tables' N 0 24 0.006 0.003 'International Tables' C 0 32 0.003 0.002 'International Tables' #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Au(1) 0.0000 0.19090(6) 0.26312(4) 0.0431(2) Uij ? ? Cu(1) 0.0000 0.0000 0.0000 0.0302(6) Uij ? ? N(1) 0.0000 0.296(1) 0.4280(8) 0.039(4) Uij ? ? N(2) 0.0000 0.092(1) 0.0969(7) 0.031(3) Uij ? ? N(3) -0.299(2) 0.0000 0.0000 0.034(3) Uij ? ? C(1) 0.0000 0.250(2) 0.369(1) 0.041(5) Uij ? ? C(2) 0.0000 0.130(2) 0.156(1) 0.049(5) Uij ? ? C(3) -0.397(2) -0.051(1) 0.0564(6) 0.038(3) Uij ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au(1) 0.0438(4) 0.0538(5) 0.0317(4) 0.0000 0.0000 -0.0110(3) Cu(1) 0.020(1) 0.044(1) 0.027(1) 0.0000 0.0000 -0.0041(10) N(1) 0.035(7) 0.047(8) 0.035(9) 0.0000 0.0000 -0.011(6) N(2) 0.027(6) 0.041(7) 0.026(7) 0.0000 0.0000 -0.011(5) N(3) 0.029(6) 0.047(7) 0.026(7) 0.0000 0.0000 0.000(5) C(1) 0.027(7) 0.044(9) 0.05(1) 0.0000 0.0000 -0.004(8) C(2) 0.040(9) 0.06(1) 0.04(1) 0.0000 0.0000 -0.002(9) C(3) 0.028(5) 0.045(6) 0.040(6) -0.005(5) -0.003(5) 0.007(5) #------------------------------------------------------------------------------ _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 547 _refine_ls_number_parameters 49 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0419 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0503 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.625 _refine_ls_shift/esd_max 0.0010 _refine_ls_shift/esd_mean ? _refine_diff_density_min -1.35 _refine_diff_density_max 1.14 #------------------------------------------------------------------------------ _geom_special_details ? 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 ? ? ? ? ? ? # -- ENTER BONDS HERE, ONE PER LINE -- # e.g. C1 C2 1.541(1) . . yes #------------------------------------------------------------------------------ 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 # -- ENTER ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 109.4(3) . . . yes ? ? ? ? ? ? ? ? #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation (1985, 1992). teXsan. Crystal Structure Analysis Package, The Woodlands, TX, USA 77381 ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ;