# Electronic Supplementary Material for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Mr Masaru Kato' _publ_contact_author_email 'MASARU K@CHEM.SAITAMA-U.AC.JP' _publ_section_title ; Anion Influence on Coordination Polymer Structures of Silver(I) Complexes with 2-Methylisothiazol-3(2H)-one ; loop_ _publ_author_name 'Masaru Kato' 'Takashi Fujihara' 'Akira Nagasawa' 'Daisaku Yano' # Attachment 'agcmiclo4_OK.cif' data_fuji_agcmi100 _database_code_depnum_ccdc_archive 'CCDC 673268' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ;bis(5-chloro-2-methylisothiazol-3(2H)-one)silver(i) perchlorate ; _chemical_melting_point ? _chemical_formula_moiety 'C16 H16 Ag2 Cl6 N4 O12 S4' _chemical_formula_sum 'C16 H16 Ag2 Cl6 N4 O12 S4' _chemical_formula_weight 1013.05 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' S S 0.1246 0.1234 '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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.6984(6) _cell_length_b 13.2334(9) _cell_length_c 13.7678(9) _cell_angle_alpha 103.273(2) _cell_angle_beta 109.719(2) _cell_angle_gamma 95.579(2) _cell_volume 1589.25(18) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 2033 _cell_measurement_theta_min 2.66 _cell_measurement_theta_max 24.76 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.117 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 992 _exptl_absorpt_coefficient_mu 2.061 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6833 _exptl_absorpt_correction_T_max 0.8204 _exptl_absorpt_process_details '(SADABS; Sheldrick 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Bruker SMART APEX CCD area-detector' _diffrn_measurement_method '\f and \w' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number 60 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 150 _diffrn_standards_decay_% 2 _diffrn_reflns_number 11716 _diffrn_reflns_av_R_equivalents 0.0339 _diffrn_reflns_av_sigmaI/netI 0.0752 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.61 _diffrn_reflns_theta_max 27.89 _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.89 _diffrn_measured_fraction_theta_full 0.991 _reflns_number_total 7529 _reflns_number_gt 5382 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART-W2K/NT (Bruekr, 2003)' _computing_cell_refinement SMART-W2K/NT _computing_data_reduction 'SAINT-W2K/NT (Bruker, 2003)' _computing_structure_solution 'SHELXTL-NT (Bruker, 2003)' _computing_structure_refinement SHELXL-NT _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material SHELXTL-NT _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^)+(0.0570P)^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_number_reflns 7529 _refine_ls_number_parameters 404 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0874 _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.1304 _refine_ls_wR_factor_gt 0.1172 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.015 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.911 _refine_diff_density_min -0.664 _refine_diff_density_rms 0.146 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 Ag1 Ag -0.01331(5) 0.42809(4) 0.23171(3) 0.03123(13) Uani 1 1 d . . . Ag2 Ag 0.0000 0.5000 0.0000 0.03141(16) Uani 1 2 d S . . Ag3 Ag 0.0000 0.5000 0.5000 0.04015(19) Uani 1 2 d S . . C1 C 0.1752(6) 0.3154(5) 0.0941(4) 0.0255(12) Uani 1 1 d . . . C2 C 0.1274(6) 0.2085(5) 0.0908(4) 0.0292(13) Uani 1 1 d . . . H2 H 0.0467 0.1864 0.1103 0.035 Uiso 1 1 calc R . . C3 C 0.2094(6) 0.1434(5) 0.0573(4) 0.0298(13) Uani 1 1 d . . . C4 C 0.3718(6) 0.4208(5) 0.0596(5) 0.0328(14) Uani 1 1 d . . . H1A H 0.3110 0.4440 -0.0010 0.049 Uiso 1 1 calc R . . H1B H 0.4665 0.4095 0.0522 0.049 Uiso 1 1 calc R . . H1C H 0.3915 0.4751 0.1270 0.049 Uiso 1 1 calc R . . C5 C -0.0707(6) 0.6734(4) 0.1860(4) 0.0248(12) Uani 1 1 d . . . C6 C 0.0035(6) 0.7716(5) 0.1853(4) 0.0277(12) Uani 1 1 d . . . H14 H 0.0783 0.7770 0.1556 0.033 Uiso 1 1 calc R . . C7 C -0.0425(6) 0.8541(5) 0.2301(4) 0.0297(13) Uani 1 1 d . . . C8 C -0.2711(7) 0.6106(5) 0.2480(5) 0.0405(15) Uani 1 1 d . . . H16A H -0.2703 0.5409 0.2046 0.061 Uiso 1 1 calc R . . H16B H -0.3730 0.6245 0.2257 0.061 Uiso 1 1 calc R . . H16C H -0.2356 0.6122 0.3241 0.061 Uiso 1 1 calc R . . C9 C 0.1712(6) 0.6782(5) 0.4168(4) 0.0274(12) Uani 1 1 d . . . C10 C 0.1411(7) 0.7775(5) 0.4698(5) 0.0352(14) Uani 1 1 d . . . H10 H 0.0669 0.7822 0.5005 0.042 Uiso 1 1 calc R . . C11 C 0.2286(7) 0.8594(5) 0.4699(5) 0.0396(15) Uani 1 1 d . . . C12 C 0.3408(7) 0.6183(6) 0.3240(5) 0.0445(17) Uani 1 1 d . . . H12A H 0.3126 0.5501 0.3353 0.067 Uiso 1 1 calc R . . H12B H 0.4498 0.6376 0.3503 0.067 Uiso 1 1 calc R . . H12C H 0.2987 0.6130 0.2471 0.067 Uiso 1 1 calc R . . C13 C -0.2622(6) 0.3080(5) 0.2971(4) 0.0261(12) Uani 1 1 d . . . C14 C -0.2591(6) 0.2022(5) 0.2424(5) 0.0307(13) Uani 1 1 d . . . H6 H -0.1861 0.1846 0.2129 0.037 Uiso 1 1 calc R . . C15 C -0.3716(6) 0.1309(5) 0.2379(4) 0.0300(13) Uani 1 1 d . . . C16 C -0.4221(7) 0.4030(5) 0.3795(5) 0.0377(15) Uani 1 1 d . . . H8A H -0.3446 0.4369 0.4506 0.057 Uiso 1 1 calc R . . H8B H -0.5174 0.3844 0.3872 0.057 Uiso 1 1 calc R . . H8C H -0.4318 0.4519 0.3349 0.057 Uiso 1 1 calc R . . Cl1 Cl 0.20076(18) 0.01141(13) 0.04372(14) 0.0435(4) Uani 1 1 d . . . Cl2 Cl 0.0143(2) 0.98539(13) 0.24840(14) 0.0489(4) Uani 1 1 d . . . Cl3 Cl 0.2356(3) 0.99077(15) 0.52233(16) 0.0698(6) Uani 1 1 d . . . Cl4 Cl -0.41268(19) -0.00193(13) 0.18043(15) 0.0498(4) Uani 1 1 d . . . Cl5 Cl 0.30670(15) 0.70617(11) 0.03344(11) 0.0279(3) Uani 1 1 d . . . Cl6 Cl 0.20276(16) 0.29471(13) 0.41666(12) 0.0349(3) Uani 1 1 d . . . N1 N 0.2916(5) 0.3218(4) 0.0608(4) 0.0247(10) Uani 1 1 d . . . N2 N -0.1741(5) 0.6910(4) 0.2328(4) 0.0281(10) Uani 1 1 d . . . N3 N 0.2838(5) 0.6984(4) 0.3819(4) 0.0309(11) Uani 1 1 d . . . N4 N -0.3808(5) 0.3071(4) 0.3285(4) 0.0291(11) Uani 1 1 d . . . O1 O 0.1234(4) 0.3955(3) 0.1221(3) 0.0299(9) Uani 1 1 d . . . O2 O -0.0525(4) 0.5816(3) 0.1521(3) 0.0319(9) Uani 1 1 d . . . O3 O 0.1057(5) 0.5865(3) 0.4011(3) 0.0353(10) Uani 1 1 d . . . O4 O -0.1739(4) 0.3922(3) 0.3169(3) 0.0325(9) Uani 1 1 d . . . O5 O 0.2249(5) 0.6514(4) 0.0808(4) 0.0586(14) Uani 1 1 d . . . O6 O 0.2894(5) 0.6404(4) -0.0701(3) 0.0490(12) Uani 1 1 d . . . O7 O 0.4592(5) 0.7306(5) 0.0999(4) 0.0743(19) Uani 1 1 d . . . O8 O 0.2502(8) 0.7975(5) 0.0212(5) 0.096(2) Uani 1 1 d . . . O9 O 0.1555(9) 0.3523(6) 0.4920(5) 0.104(3) Uani 1 1 d . . . O10 O 0.2194(7) 0.3644(6) 0.3515(6) 0.093(2) Uani 1 1 d . . . O11 O 0.3392(6) 0.2671(6) 0.4610(5) 0.090(2) Uani 1 1 d . . . O12 O 0.0944(9) 0.2127(6) 0.3454(8) 0.145(4) Uani 1 1 d . . . S1 S 0.34491(16) 0.20544(12) 0.02458(11) 0.0283(3) Uani 1 1 d . . . S2 S -0.18048(17) 0.82046(12) 0.27626(12) 0.0331(3) Uani 1 1 d . . . S3 S 0.35293(18) 0.82795(14) 0.40765(13) 0.0406(4) Uani 1 1 d . . . S4 S -0.48541(16) 0.18639(12) 0.29819(12) 0.0316(3) 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 Ag1 0.0323(3) 0.0354(3) 0.0341(3) 0.0106(2) 0.0213(2) 0.0081(2) Ag2 0.0411(4) 0.0307(4) 0.0302(3) 0.0095(3) 0.0204(3) 0.0135(3) Ag3 0.0472(4) 0.0410(4) 0.0296(3) 0.0061(3) 0.0179(3) -0.0083(3) C1 0.025(3) 0.028(3) 0.022(3) 0.007(2) 0.007(2) 0.004(2) C2 0.024(3) 0.036(3) 0.028(3) 0.012(3) 0.009(2) 0.001(2) C3 0.027(3) 0.033(3) 0.029(3) 0.013(3) 0.006(3) 0.008(3) C4 0.028(3) 0.033(3) 0.039(3) 0.006(3) 0.018(3) -0.001(3) C5 0.030(3) 0.025(3) 0.024(3) 0.008(2) 0.013(2) 0.014(2) C6 0.022(3) 0.031(3) 0.026(3) 0.008(2) 0.004(2) 0.001(2) C7 0.028(3) 0.029(3) 0.026(3) 0.009(2) 0.003(3) 0.006(2) C8 0.039(4) 0.043(4) 0.050(4) 0.015(3) 0.027(3) 0.008(3) C9 0.030(3) 0.036(3) 0.015(3) 0.008(2) 0.007(2) 0.006(3) C10 0.033(4) 0.042(4) 0.028(3) 0.007(3) 0.010(3) 0.011(3) C11 0.047(4) 0.034(4) 0.029(3) 0.006(3) 0.005(3) 0.009(3) C12 0.041(4) 0.045(4) 0.047(4) 0.002(3) 0.024(3) 0.010(3) C13 0.020(3) 0.033(3) 0.024(3) 0.010(2) 0.006(2) 0.003(2) C14 0.024(3) 0.039(4) 0.034(3) 0.014(3) 0.014(3) 0.013(3) C15 0.030(3) 0.031(3) 0.029(3) 0.010(3) 0.008(3) 0.008(3) C16 0.039(4) 0.035(4) 0.049(4) 0.014(3) 0.026(3) 0.013(3) Cl1 0.0430(9) 0.0286(8) 0.0638(11) 0.0190(8) 0.0201(8) 0.0128(7) Cl2 0.0574(11) 0.0253(8) 0.0605(11) 0.0110(8) 0.0192(9) 0.0042(8) Cl3 0.0931(16) 0.0340(10) 0.0628(12) -0.0027(9) 0.0149(12) 0.0145(10) Cl4 0.0473(10) 0.0308(9) 0.0589(11) 0.0031(8) 0.0115(9) 0.0049(7) Cl5 0.0250(7) 0.0244(7) 0.0367(8) 0.0089(6) 0.0143(6) 0.0038(5) Cl6 0.0266(8) 0.0375(9) 0.0370(8) 0.0015(7) 0.0136(7) 0.0047(6) N1 0.021(2) 0.028(3) 0.030(2) 0.008(2) 0.014(2) 0.0063(19) N2 0.032(3) 0.024(3) 0.033(3) 0.009(2) 0.017(2) 0.008(2) N3 0.024(3) 0.038(3) 0.030(3) 0.009(2) 0.011(2) 0.004(2) N4 0.029(3) 0.028(3) 0.033(3) 0.008(2) 0.015(2) 0.007(2) O1 0.033(2) 0.026(2) 0.038(2) 0.0078(18) 0.0224(19) 0.0087(17) O2 0.041(2) 0.029(2) 0.030(2) 0.0042(18) 0.0205(19) 0.0120(19) O3 0.043(3) 0.035(3) 0.031(2) 0.0101(19) 0.019(2) 0.001(2) O4 0.029(2) 0.037(2) 0.031(2) 0.0069(19) 0.0148(19) -0.0012(19) O5 0.055(3) 0.064(4) 0.054(3) 0.003(3) 0.033(3) -0.018(3) O6 0.051(3) 0.056(3) 0.039(3) 0.003(2) 0.025(2) 0.003(2) O7 0.025(3) 0.127(6) 0.052(3) 0.011(3) 0.007(2) -0.009(3) O8 0.151(6) 0.048(4) 0.104(5) 0.033(4) 0.048(5) 0.059(4) O9 0.143(6) 0.125(6) 0.080(4) 0.030(4) 0.071(5) 0.079(5) O10 0.086(5) 0.125(6) 0.108(5) 0.074(5) 0.054(4) 0.040(4) O11 0.050(4) 0.144(7) 0.111(5) 0.084(5) 0.033(4) 0.046(4) O12 0.099(6) 0.064(5) 0.189(9) -0.033(5) 0.004(6) -0.006(4) S1 0.0271(8) 0.0309(8) 0.0330(8) 0.0102(6) 0.0164(6) 0.0121(6) S2 0.0376(9) 0.0299(8) 0.0351(8) 0.0064(7) 0.0169(7) 0.0150(7) S3 0.0377(9) 0.0360(9) 0.0423(9) 0.0107(7) 0.0112(8) -0.0048(7) S4 0.0235(8) 0.0350(8) 0.0369(8) 0.0134(7) 0.0106(7) 0.0019(6) 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 Ag1 O4 2.318(4) . ? Ag1 O1 2.320(4) . ? Ag1 O2 2.522(4) . ? Ag1 O3 2.575(4) . ? Ag2 O2 2.366(4) 2_565 ? Ag2 O2 2.366(4) . ? Ag2 O1 2.490(4) . ? Ag2 O1 2.490(4) 2_565 ? Ag2 O5 2.549(5) . ? Ag2 O5 2.549(5) 2_565 ? Ag3 O3 2.376(4) . ? Ag3 O3 2.376(4) 2_566 ? Ag3 O4 2.499(4) 2_566 ? Ag3 O4 2.499(4) . ? Ag3 O9 2.587(7) . ? Ag3 O9 2.587(7) 2_566 ? C1 O1 1.254(6) . ? C1 N1 1.357(7) . ? C1 C2 1.430(8) . ? C2 C3 1.337(8) . ? C2 H2 0.9500 . ? C3 Cl1 1.704(6) . ? C3 S1 1.721(6) . ? C4 N1 1.462(7) . ? C4 H1A 0.9800 . ? C4 H1B 0.9800 . ? C4 H1C 0.9800 . ? C5 O2 1.250(6) . ? C5 N2 1.374(7) . ? C5 C6 1.426(8) . ? C6 C7 1.320(8) . ? C6 H14 0.9500 . ? C7 Cl2 1.705(6) . ? C7 S2 1.727(6) . ? C8 N2 1.449(7) . ? C8 H16A 0.9800 . ? C8 H16B 0.9800 . ? C8 H16C 0.9800 . ? C9 O3 1.250(7) . ? C9 N3 1.360(7) . ? C9 C10 1.457(8) . ? C10 C11 1.310(9) . ? C10 H10 0.9500 . ? C11 Cl3 1.707(7) . ? C11 S3 1.730(7) . ? C12 N3 1.445(8) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 O4 1.252(7) . ? C13 N4 1.359(7) . ? C13 C14 1.438(8) . ? C14 C15 1.346(8) . ? C14 H6 0.9500 . ? C15 Cl4 1.699(6) . ? C15 S4 1.716(6) . ? C16 N4 1.464(7) . ? C16 H8A 0.9800 . ? C16 H8B 0.9800 . ? C16 H8C 0.9800 . ? Cl5 O8 1.397(5) . ? Cl5 O7 1.409(5) . ? Cl5 O5 1.427(5) . ? Cl5 O6 1.434(4) . ? Cl6 O12 1.356(7) . ? Cl6 O9 1.376(6) . ? Cl6 O11 1.381(5) . ? Cl6 O10 1.460(6) . ? N1 S1 1.692(5) . ? N2 S2 1.695(5) . ? N3 S3 1.688(5) . ? N4 S4 1.688(5) . ? 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 O4 Ag1 O1 158.43(14) . . ? O4 Ag1 O2 114.87(13) . . ? O1 Ag1 O2 81.27(13) . . ? O4 Ag1 O3 82.56(13) . . ? O1 Ag1 O3 115.92(13) . . ? O2 Ag1 O3 78.65(12) . . ? O2 Ag2 O2 179.999(1) 2_565 . ? O2 Ag2 O1 98.94(13) 2_565 . ? O2 Ag2 O1 81.06(13) . . ? O2 Ag2 O1 81.06(13) 2_565 2_565 ? O2 Ag2 O1 98.94(13) . 2_565 ? O1 Ag2 O1 180.0 . 2_565 ? O2 Ag2 O5 96.32(14) 2_565 . ? O2 Ag2 O5 83.68(14) . . ? O1 Ag2 O5 93.01(15) . . ? O1 Ag2 O5 86.99(15) 2_565 . ? O2 Ag2 O5 83.68(14) 2_565 2_565 ? O2 Ag2 O5 96.32(14) . 2_565 ? O1 Ag2 O5 86.98(15) . 2_565 ? O1 Ag2 O5 93.01(15) 2_565 2_565 ? O5 Ag2 O5 180.0 . 2_565 ? O3 Ag3 O3 180.00(11) . 2_566 ? O3 Ag3 O4 96.92(13) . 2_566 ? O3 Ag3 O4 83.08(13) 2_566 2_566 ? O3 Ag3 O4 83.08(13) . . ? O3 Ag3 O4 96.92(13) 2_566 . ? O4 Ag3 O4 180.0 2_566 . ? O3 Ag3 O9 93.4(2) . . ? O3 Ag3 O9 86.6(2) 2_566 . ? O4 Ag3 O9 94.11(19) 2_566 . ? O4 Ag3 O9 85.89(19) . . ? O3 Ag3 O9 86.6(2) . 2_566 ? O3 Ag3 O9 93.4(2) 2_566 2_566 ? O4 Ag3 O9 85.89(19) 2_566 2_566 ? O4 Ag3 O9 94.11(19) . 2_566 ? O9 Ag3 O9 179.998(2) . 2_566 ? O1 C1 N1 121.4(5) . . ? O1 C1 C2 128.6(5) . . ? N1 C1 C2 110.1(5) . . ? C3 C2 C1 112.2(5) . . ? C3 C2 H2 123.9 . . ? C1 C2 H2 123.9 . . ? C2 C3 Cl1 130.1(5) . . ? C2 C3 S1 113.4(5) . . ? Cl1 C3 S1 116.5(3) . . ? N1 C4 H1A 109.5 . . ? N1 C4 H1B 109.5 . . ? H1A C4 H1B 109.5 . . ? N1 C4 H1C 109.5 . . ? H1A C4 H1C 109.5 . . ? H1B C4 H1C 109.5 . . ? O2 C5 N2 120.6(5) . . ? O2 C5 C6 129.5(5) . . ? N2 C5 C6 109.9(5) . . ? C7 C6 C5 113.1(5) . . ? C7 C6 H14 123.5 . . ? C5 C6 H14 123.5 . . ? C6 C7 Cl2 129.7(5) . . ? C6 C7 S2 113.4(5) . . ? Cl2 C7 S2 116.9(3) . . ? N2 C8 H16A 109.5 . . ? N2 C8 H16B 109.5 . . ? H16A C8 H16B 109.5 . . ? N2 C8 H16C 109.5 . . ? H16A C8 H16C 109.5 . . ? H16B C8 H16C 109.5 . . ? O3 C9 N3 122.5(5) . . ? O3 C9 C10 127.8(6) . . ? N3 C9 C10 109.7(5) . . ? C11 C10 C9 111.8(6) . . ? C11 C10 H10 124.1 . . ? C9 C10 H10 124.1 . . ? C10 C11 Cl3 129.0(6) . . ? C10 C11 S3 114.4(5) . . ? Cl3 C11 S3 116.6(4) . . ? N3 C12 H12A 109.5 . . ? N3 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N3 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O4 C13 N4 121.2(5) . . ? O4 C13 C14 129.0(5) . . ? N4 C13 C14 109.8(5) . . ? C15 C14 C13 112.1(5) . . ? C15 C14 H6 123.9 . . ? C13 C14 H6 123.9 . . ? C14 C15 Cl4 128.5(5) . . ? C14 C15 S4 113.2(5) . . ? Cl4 C15 S4 118.3(4) . . ? N4 C16 H8A 109.5 . . ? N4 C16 H8B 109.5 . . ? H8A C16 H8B 109.5 . . ? N4 C16 H8C 109.5 . . ? H8A C16 H8C 109.5 . . ? H8B C16 H8C 109.5 . . ? O8 Cl5 O7 111.4(4) . . ? O8 Cl5 O5 108.5(4) . . ? O7 Cl5 O5 109.1(3) . . ? O8 Cl5 O6 109.2(3) . . ? O7 Cl5 O6 108.8(3) . . ? O5 Cl5 O6 109.9(3) . . ? O12 Cl6 O9 111.6(5) . . ? O12 Cl6 O11 114.1(5) . . ? O9 Cl6 O11 113.4(4) . . ? O12 Cl6 O10 103.4(5) . . ? O9 Cl6 O10 105.3(4) . . ? O11 Cl6 O10 107.9(4) . . ? C1 N1 C4 124.1(5) . . ? C1 N1 S1 114.8(4) . . ? C4 N1 S1 121.1(4) . . ? C5 N2 C8 126.0(5) . . ? C5 N2 S2 113.9(4) . . ? C8 N2 S2 120.0(4) . . ? C9 N3 C12 124.6(5) . . ? C9 N3 S3 114.9(4) . . ? C12 N3 S3 120.5(4) . . ? C13 N4 C16 123.5(5) . . ? C13 N4 S4 115.0(4) . . ? C16 N4 S4 121.4(4) . . ? C1 O1 Ag1 130.4(4) . . ? C1 O1 Ag2 124.5(3) . . ? Ag1 O1 Ag2 95.77(13) . . ? C5 O2 Ag2 131.6(4) . . ? C5 O2 Ag1 133.9(3) . . ? Ag2 O2 Ag1 93.77(13) . . ? C9 O3 Ag3 134.9(4) . . ? C9 O3 Ag1 132.6(3) . . ? Ag3 O3 Ag1 91.54(14) . . ? C13 O4 Ag1 128.3(4) . . ? C13 O4 Ag3 125.2(3) . . ? Ag1 O4 Ag3 94.91(13) . . ? Cl5 O5 Ag2 132.3(3) . . ? Cl6 O9 Ag3 135.9(4) . . ? N1 S1 C3 89.4(3) . . ? N2 S2 C7 89.7(3) . . ? N3 S3 C11 89.3(3) . . ? N4 S4 C15 89.9(3) . . ? _geom_special_details ; Distance SDEV 2.6492 (0.0061) Ag1 - O10 3.5703 (0.0005) Ag1 - Ag2 3.5506 (0.0005) Ag1 - Ag3 2.8806 (0.0057) Cl1 - O8_$1 2.9045 (0.0073) Cl2 - O12_$2 ; # Attachment 'AgmiNO3_OK.cif' data_kato_org5100 _database_code_depnum_ccdc_archive 'CCDC 673269' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'bis(2-methylisothiazol-3(2H)-one)silver(i) nitrate' _chemical_melting_point ? _chemical_formula_moiety 'C4 H5 Ag2 N3 O7 S' _chemical_formula_sum 'C4 H5 Ag2 N3 O7 S' _chemical_formula_weight 454.91 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.4051(8) _cell_length_b 10.6733(10) _cell_length_c 10.0219(9) _cell_angle_alpha 90.00 _cell_angle_beta 97.482(2) _cell_angle_gamma 90.00 _cell_volume 997.47(15) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 1736 _cell_measurement_theta_min 2.79 _cell_measurement_theta_max 26.80 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 3.029 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 864 _exptl_absorpt_coefficient_mu 4.166 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6348 _exptl_absorpt_correction_T_max 0.7056 _exptl_absorpt_process_details '(SADABS; Sheldrick 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Bruker SMART APEX CCD area-detector' _diffrn_measurement_method '\p and \w' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number 48 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 150 _diffrn_standards_decay_% 0 _diffrn_reflns_number 7093 _diffrn_reflns_av_R_equivalents 0.0379 _diffrn_reflns_av_sigmaI/netI 0.0438 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.79 _diffrn_reflns_theta_max 27.88 _reflns_number_total 2373 _reflns_number_gt 2017 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART-W2K/NT (Bruker, 2003)' _computing_cell_refinement SMART-W2K/NT _computing_data_reduction 'SAINT-W2K/NT (Bruker, 2003)' _computing_structure_solution 'SHELXTL-NT (Bruker, 2003)' _computing_structure_refinement SHELXTL-NT _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material SHELXTL-NT _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^)+(0.0349P)^2^+0.2995P] 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_number_reflns 2373 _refine_ls_number_parameters 155 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0499 _refine_ls_R_factor_gt 0.0392 _refine_ls_wR_factor_ref 0.0803 _refine_ls_wR_factor_gt 0.0768 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_restrained_S_all 1.078 _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 Ag1 Ag 0.36592(4) -0.09299(4) 0.43611(4) 0.02657(13) Uani 1 1 d . . . Ag2 Ag 0.24242(4) 0.21992(4) 0.57801(4) 0.02620(13) Uani 1 1 d . . . C1 C 0.4010(5) 0.1747(5) 0.2933(5) 0.0187(10) Uani 1 1 d . . . C2 C 0.3750(5) 0.1108(5) 0.1651(5) 0.0211(10) Uani 1 1 d . . . H2 H 0.3558 0.0236 0.1564 0.025 Uiso 1 1 calc R . . C3 C 0.3807(5) 0.1869(5) 0.0605(5) 0.0228(11) Uani 1 1 d . . . H3 H 0.3654 0.1606 -0.0307 0.027 Uiso 1 1 calc R . . C4 C 0.4644(6) 0.3866(4) 0.3812(5) 0.0234(11) Uani 1 1 d . . . H4A H 0.3906 0.3885 0.4417 0.035 Uiso 1 1 calc R . . H4B H 0.4738 0.4701 0.3425 0.035 Uiso 1 1 calc R . . H4C H 0.5563 0.3617 0.4318 0.035 Uiso 1 1 calc R . . N1 N 0.4239(4) 0.2972(4) 0.2739(4) 0.0194(9) Uani 1 1 d . . . N2 N 0.4328(4) -0.2760(4) 0.2059(4) 0.0204(9) Uani 1 1 d . . . N3 N 0.2819(4) -0.0664(4) 0.7349(4) 0.0227(9) Uani 1 1 d . . . O1 O 0.4005(4) 0.1276(3) 0.4093(3) 0.0207(7) Uani 1 1 d . . . O2 O 0.4707(4) -0.2596(4) 0.3305(3) 0.0298(9) Uani 1 1 d . . . O3 O 0.4600(4) -0.3758(3) 0.1529(4) 0.0304(9) Uani 1 1 d . . . O4 O 0.3665(4) -0.1915(3) 0.1368(4) 0.0269(8) Uani 1 1 d . . . O5 O 0.3007(5) 0.0061(4) 0.6395(4) 0.0393(10) Uani 1 1 d . . . O6 O 0.2631(4) -0.0271(4) 0.8454(4) 0.0354(9) Uani 1 1 d . . . O7 O 0.2837(4) -0.1818(3) 0.7111(4) 0.0268(8) Uani 1 1 d . . . S1 S 0.41946(14) 0.33968(12) 0.11106(12) 0.0225(3) 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 Ag1 0.0317(2) 0.0219(2) 0.0246(2) 0.00022(16) -0.00198(17) -0.00232(16) Ag2 0.0341(2) 0.0257(2) 0.0189(2) -0.00333(15) 0.00397(17) 0.00685(17) C1 0.016(2) 0.019(2) 0.020(2) 0.0012(19) -0.0007(19) 0.0022(19) C2 0.021(3) 0.022(3) 0.020(2) -0.0002(19) 0.003(2) 0.003(2) C3 0.028(3) 0.025(3) 0.015(2) -0.005(2) 0.001(2) 0.000(2) C4 0.030(3) 0.017(3) 0.022(3) -0.0020(19) 0.000(2) -0.006(2) N1 0.022(2) 0.021(2) 0.016(2) 0.0013(16) 0.0033(16) 0.0013(17) N2 0.020(2) 0.023(2) 0.019(2) -0.0035(17) 0.0056(17) -0.0013(17) N3 0.022(2) 0.024(2) 0.021(2) 0.0058(17) 0.0029(18) 0.0006(17) O1 0.0268(18) 0.0180(18) 0.0179(17) 0.0049(13) 0.0054(14) -0.0027(14) O2 0.036(2) 0.039(2) 0.0142(18) -0.0061(15) 0.0017(16) 0.0016(17) O3 0.050(2) 0.019(2) 0.0212(19) -0.0031(15) 0.0031(17) 0.0049(17) O4 0.031(2) 0.0177(19) 0.032(2) 0.0046(15) 0.0023(17) 0.0011(15) O5 0.058(3) 0.026(2) 0.038(2) 0.0170(17) 0.022(2) 0.0116(19) O6 0.036(2) 0.047(3) 0.025(2) -0.0144(18) 0.0094(17) -0.0031(19) O7 0.032(2) 0.0191(19) 0.029(2) -0.0016(15) 0.0032(16) 0.0003(15) S1 0.0327(7) 0.0195(7) 0.0157(6) 0.0030(5) 0.0049(5) -0.0003(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 Ag1 O2 2.351(4) . ? Ag1 O1 2.396(3) . ? Ag1 O5 2.444(4) . ? Ag1 O1 2.545(3) 3_656 ? Ag1 S1 2.7592(14) 2_545 ? Ag1 Ag1 3.3316(8) 3_656 ? Ag2 O7 2.401(4) 2_556 ? Ag2 O5 2.409(4) . ? Ag2 O4 2.450(4) 2 ? Ag2 O1 2.588(3) . ? C1 O1 1.267(6) . ? C1 N1 1.343(6) . ? C1 C2 1.446(7) . ? C2 C3 1.333(7) . ? C2 H2 0.9500 . ? C3 S1 1.732(5) . ? C3 H3 0.9500 . ? C4 N1 1.452(6) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? N1 S1 1.689(4) . ? N2 O3 1.232(5) . ? N2 O4 1.253(5) . ? N2 O2 1.265(5) . ? N3 O6 1.219(5) . ? N3 O7 1.255(5) . ? N3 O5 1.260(5) . ? O1 Ag1 2.545(3) 3_656 ? O4 Ag2 2.450(4) 2_545 ? O7 Ag2 2.401(4) 2_546 ? S1 Ag1 2.7593(14) 2 ? 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 O2 Ag1 O1 128.42(12) . . ? O2 Ag1 O5 150.26(12) . . ? O1 Ag1 O5 73.81(12) . . ? O2 Ag1 O1 77.60(12) . 3_656 ? O1 Ag1 O1 95.27(10) . 3_656 ? O5 Ag1 O1 81.11(13) . 3_656 ? O2 Ag1 S1 100.45(10) . 2_545 ? O1 Ag1 S1 112.33(9) . 2_545 ? O5 Ag1 S1 84.91(11) . 2_545 ? O1 Ag1 S1 144.07(8) 3_656 2_545 ? O2 Ag1 Ag1 106.43(9) . 3_656 ? O1 Ag1 Ag1 49.52(8) . 3_656 ? O5 Ag1 Ag1 71.42(11) . 3_656 ? O1 Ag1 Ag1 45.75(7) 3_656 3_656 ? S1 Ag1 Ag1 153.10(3) 2_545 3_656 ? O7 Ag2 O5 103.58(13) 2_556 . ? O7 Ag2 O4 121.74(12) 2_556 2 ? O5 Ag2 O4 130.21(13) . 2 ? O7 Ag2 O1 151.05(11) 2_556 . ? O5 Ag2 O1 71.05(12) . . ? O4 Ag2 O1 77.45(11) 2 . ? O1 C1 N1 122.6(4) . . ? O1 C1 C2 127.4(5) . . ? N1 C1 C2 110.0(4) . . ? C3 C2 C1 113.1(5) . . ? C3 C2 H2 123.5 . . ? C1 C2 H2 123.5 . . ? C2 C3 S1 111.9(4) . . ? C2 C3 H3 124.1 . . ? S1 C3 H3 124.1 . . ? N1 C4 H4A 109.5 . . ? N1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C1 N1 C4 124.4(4) . . ? C1 N1 S1 114.6(3) . . ? C4 N1 S1 120.7(3) . . ? O3 N2 O4 120.0(4) . . ? O3 N2 O2 119.8(4) . . ? O4 N2 O2 120.2(4) . . ? O6 N3 O7 121.2(4) . . ? O6 N3 O5 121.9(5) . . ? O7 N3 O5 116.9(4) . . ? C1 O1 Ag1 120.6(3) . . ? C1 O1 Ag1 120.7(3) . 3_656 ? Ag1 O1 Ag1 84.73(10) . 3_656 ? C1 O1 Ag2 121.3(3) . . ? Ag1 O1 Ag2 101.70(12) . . ? Ag1 O1 Ag2 100.43(11) 3_656 . ? N2 O2 Ag1 117.9(3) . . ? N2 O4 Ag2 109.2(3) . 2_545 ? N3 O5 Ag2 136.6(3) . . ? N3 O5 Ag1 116.2(3) . . ? Ag2 O5 Ag1 105.67(14) . . ? N3 O7 Ag2 104.8(3) . 2_546 ? N1 S1 C3 90.4(2) . . ? N1 S1 Ag1 97.86(14) . 2 ? C3 S1 Ag1 91.85(18) . 2 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 179.0(5) . . . . ? N1 C1 C2 C3 0.4(6) . . . . ? C1 C2 C3 S1 0.5(6) . . . . ? O1 C1 N1 C4 6.4(7) . . . . ? C2 C1 N1 C4 -174.9(4) . . . . ? O1 C1 N1 S1 -179.9(4) . . . . ? C2 C1 N1 S1 -1.2(5) . . . . ? N1 C1 O1 Ag1 -178.1(3) . . . . ? C2 C1 O1 Ag1 3.5(6) . . . . ? N1 C1 O1 Ag1 -75.0(5) . . . 3_656 ? C2 C1 O1 Ag1 106.6(5) . . . 3_656 ? N1 C1 O1 Ag2 52.4(6) . . . . ? C2 C1 O1 Ag2 -126.0(4) . . . . ? O2 Ag1 O1 C1 44.4(4) . . . . ? O5 Ag1 O1 C1 -158.1(4) . . . . ? O1 Ag1 O1 C1 122.8(4) 3_656 . . . ? S1 Ag1 O1 C1 -80.8(3) 2_545 . . . ? Ag1 Ag1 O1 C1 122.8(4) 3_656 . . . ? O2 Ag1 O1 Ag1 -78.34(15) . . . 3_656 ? O5 Ag1 O1 Ag1 79.14(13) . . . 3_656 ? O1 Ag1 O1 Ag1 0.0 3_656 . . 3_656 ? S1 Ag1 O1 Ag1 156.49(5) 2_545 . . 3_656 ? O2 Ag1 O1 Ag2 -177.93(11) . . . . ? O5 Ag1 O1 Ag2 -20.45(13) . . . . ? O1 Ag1 O1 Ag2 -99.59(12) 3_656 . . . ? S1 Ag1 O1 Ag2 56.89(11) 2_545 . . . ? Ag1 Ag1 O1 Ag2 -99.59(12) 3_656 . . . ? O7 Ag2 O1 C1 -117.8(4) 2_556 . . . ? O5 Ag2 O1 C1 158.4(4) . . . . ? O4 Ag2 O1 C1 17.5(3) 2 . . . ? O7 Ag2 O1 Ag1 104.9(2) 2_556 . . . ? O5 Ag2 O1 Ag1 21.10(14) . . . . ? O4 Ag2 O1 Ag1 -119.76(13) 2 . . . ? O7 Ag2 O1 Ag1 18.2(3) 2_556 . . 3_656 ? O5 Ag2 O1 Ag1 -65.62(14) . . . 3_656 ? O4 Ag2 O1 Ag1 153.52(13) 2 . . 3_656 ? O3 N2 O2 Ag1 -164.4(3) . . . . ? O4 N2 O2 Ag1 15.0(5) . . . . ? O1 Ag1 O2 N2 -69.7(4) . . . . ? O5 Ag1 O2 N2 158.2(3) . . . . ? O1 Ag1 O2 N2 -156.5(3) 3_656 . . . ? S1 Ag1 O2 N2 60.1(3) 2_545 . . . ? Ag1 Ag1 O2 N2 -120.6(3) 3_656 . . . ? O3 N2 O4 Ag2 14.8(5) . . . 2_545 ? O2 N2 O4 Ag2 -164.6(3) . . . 2_545 ? O6 N3 O5 Ag2 -23.8(8) . . . . ? O7 N3 O5 Ag2 156.3(4) . . . . ? O6 N3 O5 Ag1 172.6(4) . . . . ? O7 N3 O5 Ag1 -7.3(6) . . . . ? O7 Ag2 O5 N3 23.9(5) 2_556 . . . ? O4 Ag2 O5 N3 -132.0(5) 2 . . . ? O1 Ag2 O5 N3 174.3(6) . . . . ? O7 Ag2 O5 Ag1 -171.37(14) 2_556 . . . ? O4 Ag2 O5 Ag1 32.7(2) 2 . . . ? O1 Ag2 O5 Ag1 -21.04(13) . . . . ? O2 Ag1 O5 N3 -26.4(6) . . . . ? O1 Ag1 O5 N3 -169.2(4) . . . . ? O1 Ag1 O5 N3 -71.0(4) 3_656 . . . ? S1 Ag1 O5 N3 75.8(4) 2_545 . . . ? Ag1 Ag1 O5 N3 -117.2(4) 3_656 . . . ? O2 Ag1 O5 Ag2 165.2(2) . . . . ? O1 Ag1 O5 Ag2 22.45(14) . . . . ? O1 Ag1 O5 Ag2 120.62(17) 3_656 . . . ? S1 Ag1 O5 Ag2 -92.58(15) 2_545 . . . ? Ag1 Ag1 O5 Ag2 74.45(14) 3_656 . . . ? O6 N3 O7 Ag2 -3.0(5) . . . 2_546 ? O5 N3 O7 Ag2 176.9(4) . . . 2_546 ? C1 N1 S1 C3 1.3(4) . . . . ? C4 N1 S1 C3 175.3(4) . . . . ? C1 N1 S1 Ag1 93.2(3) . . . 2 ? C4 N1 S1 Ag1 -92.8(4) . . . 2 ? C2 C3 S1 N1 -1.0(4) . . . . ? C2 C3 S1 Ag1 -98.9(4) . . . 2 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.895 _refine_diff_density_min -0.615 _refine_diff_density_rms 0.163 # Attachment 'AgmiNO3_OK.cif' data_agclo4 _database_code_depnum_ccdc_archive 'CCDC 673270' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'bis(2-methylisothiazol-3(2H)-one)silver(i) perchlorate' _chemical_melting_point ? _chemical_formula_moiety 'C8 H10 Ag Cl N2 O6 S2' _chemical_formula_sum 'C8 H10 Ag Cl N2 O6 S2' _chemical_formula_weight 437.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' S S 0.1246 0.1234 '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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 14.0018(10) _cell_length_b 21.6139(15) _cell_length_c 9.7482(7) _cell_angle_alpha 90.00 _cell_angle_beta 110.892(2) _cell_angle_gamma 90.00 _cell_volume 2756.2(3) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 3204 _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 27.50 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.109 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1728 _exptl_absorpt_coefficient_mu 1.984 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4689 _exptl_absorpt_correction_T_max 0.7967 _exptl_absorpt_process_details '(SADABS; Sheldrick 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Bruker SMART APEX CCD area-detector' _diffrn_measurement_method '\f and \w' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number 98 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 150 _diffrn_standards_decay_% 0 _diffrn_reflns_number 9825 _diffrn_reflns_av_R_equivalents 0.0302 _diffrn_reflns_av_sigmaI/netI 0.0343 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 27.88 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.999 _reflns_number_total 3288 _reflns_number_gt 2853 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART-W2K/NT (Bruker, 2003)' _computing_cell_refinement SMART-W2K/NT _computing_data_reduction 'SAINT-W2K/NT (Bruker, 2003)' _computing_structure_solution 'SHELXTL-NT (Bruker, 2003)' _computing_structure_refinement SHELXTL-NT _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material SHELXTL-NT _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^)+(0.0672P)^2^+26.2350P] 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_number_reflns 3288 _refine_ls_number_parameters 185 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0666 _refine_ls_R_factor_gt 0.0575 _refine_ls_wR_factor_ref 0.1433 _refine_ls_wR_factor_gt 0.1375 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 3.228 _refine_diff_density_min -1.392 _refine_diff_density_rms 0.156 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 Ag1 Ag 0.0000 0.20758(3) 0.2500 0.02967(17) Uani 1 2 d S . . Ag2 Ag 0.2500 0.2500 0.5000 0.0495(2) Uani 1 2 d S . . C1 C 0.1029(4) 0.1400(3) 0.5644(7) 0.0391(13) Uani 1 1 d . . . C2 C 0.0903(5) 0.0770(3) 0.5045(8) 0.0452(15) Uani 1 1 d . . . H2 H 0.0688 0.0684 0.4024 0.054 Uiso 1 1 calc R . . C3 C 0.1112(5) 0.0346(3) 0.6036(9) 0.0569(19) Uani 1 1 d . . . H3 H 0.1091 -0.0084 0.5827 0.068 Uiso 1 1 calc R . . C4 C 0.1471(6) 0.1897(4) 0.8055(9) 0.062(2) Uani 1 1 d . . . H4A H 0.1898 0.2194 0.7773 0.093 Uiso 1 1 calc R . . H4B H 0.1824 0.1768 0.9075 0.093 Uiso 1 1 calc R . . H4C H 0.0819 0.2093 0.7961 0.093 Uiso 1 1 calc R . . C5 C 0.1156(3) 0.3480(2) 0.2423(6) 0.0262(10) Uani 1 1 d . . . C6 C 0.1393(4) 0.4054(3) 0.3230(6) 0.0308(11) Uani 1 1 d . . . H6 H 0.1670 0.4077 0.4271 0.037 Uiso 1 1 calc R . . C7 C 0.1183(5) 0.4549(3) 0.2354(7) 0.0371(12) Uani 1 1 d . . . H7 H 0.1292 0.4963 0.2707 0.044 Uiso 1 1 calc R . . C8 C 0.0447(6) 0.3137(3) -0.0188(7) 0.0454(15) Uani 1 1 d . . . H8A H 0.0623 0.2726 0.0258 0.068 Uiso 1 1 calc R . . H8B H 0.0789 0.3203 -0.0895 0.068 Uiso 1 1 calc R . . H8C H -0.0295 0.3165 -0.0694 0.068 Uiso 1 1 calc R . . Cl1 Cl 0.23526(11) 0.12288(7) 0.22885(16) 0.0385(3) Uani 1 1 d . . . N1 N 0.1279(4) 0.1355(3) 0.7092(6) 0.0445(12) Uani 1 1 d . . . N2 N 0.0777(3) 0.3607(2) 0.0951(5) 0.0278(9) Uani 1 1 d . . . O1 O 0.0954(3) 0.19003(18) 0.4963(4) 0.0408(10) Uani 1 1 d . . . O2 O 0.1264(3) 0.29397(18) 0.2903(4) 0.0368(9) Uani 1 1 d . . . O6 O 0.2873(5) 0.1703(3) 0.3255(9) 0.097(2) Uani 1 1 d . . . O11 O 0.2391(7) 0.0692(3) 0.3174(7) 0.092(2) Uani 1 1 d . . . O12 O 0.2833(6) 0.1075(4) 0.1291(8) 0.095(2) Uani 1 1 d . . . O13 O 0.1332(4) 0.1394(4) 0.1523(7) 0.089(2) Uani 1 1 d . . . S1 S 0.14346(13) 0.06436(9) 0.7789(2) 0.0550(5) Uani 1 1 d . . . S2 S 0.06978(12) 0.43618(6) 0.05336(16) 0.0350(3) 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 Ag1 0.0310(3) 0.0268(3) 0.0227(3) 0.000 -0.0009(2) 0.000 Ag2 0.0369(4) 0.0340(4) 0.0510(4) 0.0162(3) -0.0169(3) -0.0072(3) C1 0.027(3) 0.050(4) 0.038(3) 0.005(3) 0.009(2) 0.004(2) C2 0.031(3) 0.041(3) 0.048(4) -0.002(3) -0.004(3) 0.000(2) C3 0.040(3) 0.042(4) 0.073(5) 0.003(3) 0.003(3) -0.006(3) C4 0.046(4) 0.065(5) 0.071(5) -0.031(4) 0.014(4) 0.013(3) C5 0.014(2) 0.031(3) 0.032(2) 0.004(2) 0.0063(18) 0.0010(18) C6 0.026(2) 0.038(3) 0.029(3) -0.002(2) 0.010(2) -0.004(2) C7 0.042(3) 0.031(3) 0.045(3) -0.004(2) 0.023(3) -0.006(2) C8 0.059(4) 0.039(3) 0.032(3) -0.006(2) 0.009(3) -0.004(3) Cl1 0.0406(7) 0.0358(7) 0.0403(7) -0.0094(6) 0.0158(6) -0.0016(6) N1 0.041(3) 0.046(3) 0.046(3) 0.017(2) 0.016(2) 0.011(2) N2 0.029(2) 0.025(2) 0.030(2) 0.0027(17) 0.0099(18) 0.0041(17) O1 0.051(2) 0.029(2) 0.029(2) 0.0067(16) -0.0029(18) -0.0079(18) O2 0.0309(19) 0.030(2) 0.037(2) 0.0103(16) -0.0036(16) 0.0014(15) O6 0.079(4) 0.060(4) 0.116(6) -0.037(4) -0.009(4) -0.007(3) O11 0.152(7) 0.056(4) 0.067(4) -0.008(3) 0.040(4) -0.012(4) O12 0.096(5) 0.125(6) 0.091(5) 0.024(4) 0.066(4) 0.040(5) O13 0.042(3) 0.156(7) 0.061(4) -0.024(4) 0.010(3) 0.009(4) S1 0.0406(9) 0.0621(11) 0.0542(10) 0.0290(8) 0.0071(7) -0.0055(8) S2 0.0437(8) 0.0276(7) 0.0381(7) 0.0099(5) 0.0201(6) 0.0046(5) 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 Ag1 O1 2.325(4) 2 ? Ag1 O1 2.325(4) . ? Ag1 O2 2.506(4) 2 ? Ag1 O2 2.506(4) . ? Ag2 O2 2.356(4) 7_556 ? Ag2 O2 2.356(4) . ? Ag2 O1 2.513(4) 7_556 ? Ag2 O1 2.513(4) . ? C1 O1 1.253(7) . ? C1 N1 1.331(8) . ? C1 C2 1.467(9) . ? C2 C3 1.288(10) . ? C2 H2 0.9500 . ? C3 S1 1.727(8) . ? C3 H3 0.9500 . ? C4 N1 1.465(9) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 O2 1.247(6) . ? C5 N2 1.369(7) . ? C5 C6 1.443(7) . ? C6 C7 1.335(8) . ? C6 H6 0.9500 . ? C7 S2 1.708(6) . ? C7 H7 0.9500 . ? C8 N2 1.453(7) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? Cl1 O13 1.402(6) . ? Cl1 O12 1.405(6) . ? Cl1 O6 1.406(6) . ? Cl1 O11 1.435(7) . ? N1 S1 1.664(6) . ? N2 S2 1.676(4) . ? 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 Ag1 O1 161.2(2) 2 . ? O1 Ag1 O2 81.15(13) 2 2 ? O1 Ag1 O2 113.39(15) . 2 ? O1 Ag1 O2 113.39(15) 2 . ? O1 Ag1 O2 81.15(13) . . ? O2 Ag1 O2 83.65(18) 2 . ? O2 Ag2 O2 180.0 7_556 . ? O2 Ag2 O1 80.40(13) 7_556 7_556 ? O2 Ag2 O1 99.60(13) . 7_556 ? O2 Ag2 O1 99.60(13) 7_556 . ? O2 Ag2 O1 80.40(13) . . ? O1 Ag2 O1 180.0 7_556 . ? O1 C1 N1 124.5(6) . . ? O1 C1 C2 127.9(6) . . ? N1 C1 C2 107.6(6) . . ? C3 C2 C1 113.5(7) . . ? C3 C2 H2 123.3 . . ? C1 C2 H2 123.3 . . ? C2 C3 S1 112.8(6) . . ? C2 C3 H3 123.6 . . ? S1 C3 H3 123.6 . . ? N1 C4 H4A 109.5 . . ? N1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? O2 C5 N2 122.1(5) . . ? O2 C5 C6 128.8(5) . . ? N2 C5 C6 109.0(4) . . ? C7 C6 C5 112.7(5) . . ? C7 C6 H6 123.6 . . ? C5 C6 H6 123.6 . . ? C6 C7 S2 112.9(4) . . ? C6 C7 H7 123.5 . . ? S2 C7 H7 123.5 . . ? N2 C8 H8A 109.5 . . ? N2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? N2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? O13 Cl1 O12 109.9(4) . . ? O13 Cl1 O6 111.0(4) . . ? O12 Cl1 O6 112.0(5) . . ? O13 Cl1 O11 109.8(5) . . ? O12 Cl1 O11 107.5(4) . . ? O6 Cl1 O11 106.6(5) . . ? C1 N1 C4 122.6(6) . . ? C1 N1 S1 116.6(5) . . ? C4 N1 S1 120.7(5) . . ? C5 N2 C8 124.0(5) . . ? C5 N2 S2 114.7(4) . . ? C8 N2 S2 121.3(4) . . ? C1 O1 Ag1 126.7(4) . . ? C1 O1 Ag2 121.8(4) . . ? Ag1 O1 Ag2 96.04(15) . . ? C5 O2 Ag2 131.1(3) . . ? C5 O2 Ag1 130.9(3) . . ? Ag2 O2 Ag1 95.43(13) . . ? N1 S1 C3 89.4(3) . . ? N2 S2 C7 90.7(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 174.5(6) . . . . ? N1 C1 C2 C3 -3.5(8) . . . . ? C1 C2 C3 S1 2.4(8) . . . . ? O2 C5 C6 C7 179.6(5) . . . . ? N2 C5 C6 C7 0.3(6) . . . . ? C5 C6 C7 S2 -0.2(6) . . . . ? O1 C1 N1 C4 1.6(10) . . . . ? C2 C1 N1 C4 179.6(6) . . . . ? O1 C1 N1 S1 -174.9(5) . . . . ? C2 C1 N1 S1 3.2(6) . . . . ? O2 C5 N2 C8 1.4(8) . . . . ? C6 C5 N2 C8 -179.3(5) . . . . ? O2 C5 N2 S2 -179.6(4) . . . . ? C6 C5 N2 S2 -0.3(5) . . . . ? N1 C1 O1 Ag1 -156.4(4) . . . . ? C2 C1 O1 Ag1 25.9(9) . . . . ? N1 C1 O1 Ag2 75.5(7) . . . . ? C2 C1 O1 Ag2 -102.1(6) . . . . ? O1 Ag1 O1 C1 -14.8(5) 2 . . . ? O2 Ag1 O1 C1 123.9(5) 2 . . . ? O2 Ag1 O1 C1 -157.0(5) . . . . ? O1 Ag1 O1 Ag2 122.91(13) 2 . . . ? O2 Ag1 O1 Ag2 -98.39(16) 2 . . . ? O2 Ag1 O1 Ag2 -19.30(14) . . . . ? O2 Ag2 O1 C1 -18.8(5) 7_556 . . . ? O2 Ag2 O1 C1 161.2(5) . . . . ? O1 Ag2 O1 C1 20.8(5) 7_556 . . . ? O2 Ag2 O1 Ag1 -159.38(15) 7_556 . . . ? O2 Ag2 O1 Ag1 20.62(15) . . . . ? O1 Ag2 O1 Ag1 -119.76(19) 7_556 . . . ? N2 C5 O2 Ag2 146.3(4) . . . . ? C6 C5 O2 Ag2 -32.9(8) . . . . ? N2 C5 O2 Ag1 -56.9(7) . . . . ? C6 C5 O2 Ag1 123.9(5) . . . . ? O2 Ag2 O2 C5 13(42) 7_556 . . . ? O1 Ag2 O2 C5 -36.5(5) 7_556 . . . ? O1 Ag2 O2 C5 143.5(5) . . . . ? O2 Ag2 O2 Ag1 -150(41) 7_556 . . . ? O1 Ag2 O2 Ag1 160.95(14) 7_556 . . . ? O1 Ag2 O2 Ag1 -19.05(14) . . . . ? O1 Ag1 O2 C5 50.4(5) 2 . . . ? O1 Ag1 O2 C5 -142.0(5) . . . . ? O2 Ag1 O2 C5 -27.1(4) 2 . . . ? O1 Ag1 O2 Ag2 -146.98(14) 2 . . . ? O1 Ag1 O2 Ag2 20.61(16) . . . . ? O2 Ag1 O2 Ag2 135.5(2) 2 . . . ? C1 N1 S1 C3 -1.7(5) . . . . ? C4 N1 S1 C3 -178.3(5) . . . . ? C2 C3 S1 N1 -0.5(6) . . . . ? C5 N2 S2 C7 0.2(4) . . . . ? C8 N2 S2 C7 179.2(5) . . . . ? C6 C7 S2 N2 0.0(5) . . . . ? _geom_special_details ; Distance SDEV 3.5984 (0.0003) Ag1 - Ag2 Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) - 13.9412 (0.0033) x - 0.2295 (0.0652) y + 2.6207 (0.0215) z = 0.0302 (0.0171) * -0.0181 (0.0036) C1 * 0.0150 (0.0043) C2 * -0.0068 (0.0040) C3 * -0.0038 (0.0029) S1 * 0.0137 (0.0033) N1 Rms deviation of fitted atoms = 0.0127 13.9934 (0.0016) x - 0.5852 (0.0505) y - 3.6707 (0.0173) z = 0.5258 (0.0215) Angle to previous plane (with approximate esd) = 6.88 ( 0.04 ) * -0.0017 (0.0030) C5 * 0.0013 (0.0034) C6 * -0.0004 (0.0032) C7 * -0.0005 (0.0024) S2 * 0.0014 (0.0027) N2 Rms deviation of fitted atoms = 0.0012 ; # Attachment 'AgmiSbF6_OK.cif' data_agsbf6 _database_code_depnum_ccdc_archive 'CCDC 673271' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ;bis(2-methylisothiazol-3(2H)-one)silver(i) hexafluoroantimonate ; _chemical_melting_point ? _chemical_formula_moiety 'C8 H10 Ag F6 N2 O2 S2 Sb' _chemical_formula_sum 'C8 H10 Ag F6 N2 O2 S2 Sb' _chemical_formula_weight 573.92 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 14.633(3) _cell_length_b 22.429(5) _cell_length_c 10.935(2) _cell_angle_alpha 90.00 _cell_angle_beta 116.46(3) _cell_angle_gamma 90.00 _cell_volume 3213.0(11) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 3314 _cell_measurement_theta_min 2.76 _cell_measurement_theta_max 27.17 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.373 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2176 _exptl_absorpt_coefficient_mu 3.226 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3444 _exptl_absorpt_correction_T_max 0.5944 _exptl_absorpt_process_details '(SADABS; Sheldrick 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Bruker SMART APEX CCD area-detector' _diffrn_measurement_method '\f and \w' _diffrn_detector_area_resol_mean 8.336 _diffrn_standards_number 120 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 150 _diffrn_standards_decay_% 0 _diffrn_reflns_number 11696 _diffrn_reflns_av_R_equivalents 0.0316 _diffrn_reflns_av_sigmaI/netI 0.0365 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 27.91 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.91 _diffrn_measured_fraction_theta_full 0.999 _reflns_number_total 3861 _reflns_number_gt 3188 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART-W2K/NT (Bruker, 2003)' _computing_cell_refinement SMART-W2K/NT _computing_data_reduction 'SAINT-W2K/NT (Bruker, 2003)' _computing_structure_solution 'SHELXTL-NT (Bruker, 2003)' _computing_structure_refinement SHELXTL-NT _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material SHELXTL-NT _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^)+(0.0633P)^2^+12.3823P] 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_number_reflns 3861 _refine_ls_number_parameters 239 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0620 _refine_ls_R_factor_gt 0.0492 _refine_ls_wR_factor_ref 0.1284 _refine_ls_wR_factor_gt 0.1214 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_restrained_S_all 1.078 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 1.353 _refine_diff_density_min -0.806 _refine_diff_density_rms 0.145 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 Ag1 Ag 0.2500 0.7500 0.0000 0.0484(2) Uani 1 2 d S . . Ag2 Ag 0.5000 0.78344(3) 0.2500 0.04404(18) Uani 1 2 d S . . C1 C 0.3811(4) 0.6545(3) 0.2423(7) 0.0435(13) Uani 1 1 d . . . C2 C 0.3594(5) 0.5998(3) 0.1653(8) 0.0574(17) Uani 1 1 d . . . H2 H 0.3350 0.5980 0.0690 0.069 Uiso 1 1 calc R . . C3 C 0.3775(7) 0.5526(3) 0.2442(11) 0.082(3) Uani 1 1 d . . . H3 H 0.3658 0.5131 0.2094 0.099 Uiso 1 1 calc R . . C4 C 0.4461(6) 0.6861(4) 0.4831(7) 0.066(2) Uani 1 1 d . . . H4A H 0.4997 0.7111 0.4793 0.099 Uiso 1 1 calc R . . H4B H 0.4722 0.6668 0.5727 0.099 Uiso 1 1 calc R . . H4C H 0.3871 0.7110 0.4687 0.099 Uiso 1 1 calc R . . C5 C 0.3912(5) 0.8501(3) -0.0413(8) 0.062(2) Uani 1 1 d . . . C6A C 0.3643(13) 0.8141(9) -0.188(2) 0.058(5) Uani 0.502(19) 1 d P A 2 C7A C 0.3698(14) 0.8509(12) -0.278(2) 0.084(7) Uani 0.502(19) 1 d P A 2 C8A C 0.4165(17) 0.9404(10) 0.044(3) 0.071(7) Uani 0.502(19) 1 d P A 2 C6B C 0.4038(11) 0.9130(7) 0.0407(18) 0.040(4) Uani 0.498(19) 1 d P A 1 C7B C 0.3893(10) 0.9589(6) -0.0456(18) 0.048(4) Uani 0.498(19) 1 d P A 1 C8B C 0.3634(15) 0.8153(9) -0.253(2) 0.053(4) Uani 0.498(19) 1 d P A 1 F1 F 0.3804(4) 0.8471(3) 0.3470(9) 0.156(4) Uani 1 1 d . . . F2 F 0.2985(7) 0.9186(3) 0.4642(7) 0.137(3) Uani 1 1 d . . . F3 F 0.1236(4) 0.9020(3) 0.2691(9) 0.133(3) Uani 1 1 d . . . F4 F 0.2010(5) 0.8311(2) 0.1433(5) 0.0947(17) Uani 1 1 d . . . F5 F 0.2775(8) 0.9394(2) 0.2249(9) 0.154(4) Uani 1 1 d . . . F6 F 0.2321(7) 0.8094(3) 0.3917(8) 0.137(3) Uani 1 1 d . . . N1 N 0.4159(4) 0.6412(2) 0.3779(6) 0.0525(14) Uani 1 1 d . . . N2A N 0.3999(8) 0.9018(5) -0.0626(14) 0.052(5) Uani 0.502(19) 1 d P A 2 N2B N 0.3798(7) 0.8644(5) -0.1558(11) 0.041(4) Uani 0.498(19) 1 d P A 1 O1 O 0.3714(3) 0.70678(18) 0.2022(5) 0.0497(11) Uani 1 1 d . . . O2 O 0.3934(4) 0.8110(2) 0.0319(5) 0.0793(19) Uani 1 1 d . A . S1 S 0.42309(18) 0.56791(9) 0.4126(3) 0.0788(7) Uani 1 1 d . . . S2 S 0.3779(2) 0.93179(11) -0.2097(2) 0.0898(8) Uani 1 1 d . . . Sb1 Sb 0.25139(3) 0.874753(17) 0.30422(5) 0.04757(15) 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 Ag1 0.0365(3) 0.0328(3) 0.0550(4) 0.0050(3) 0.0016(3) -0.0024(2) Ag2 0.0374(3) 0.0353(3) 0.0442(3) 0.000 0.0044(3) 0.000 C1 0.026(2) 0.043(3) 0.058(4) 0.012(3) 0.016(2) -0.005(2) C2 0.043(3) 0.052(4) 0.075(5) -0.002(3) 0.024(3) -0.012(3) C3 0.080(6) 0.033(3) 0.133(8) 0.003(4) 0.047(6) -0.015(3) C4 0.066(5) 0.072(5) 0.049(4) 0.005(4) 0.015(4) -0.002(4) C5 0.032(3) 0.070(5) 0.082(5) 0.042(4) 0.025(3) 0.017(3) C6A 0.048(8) 0.071(13) 0.054(10) 0.008(10) 0.023(9) 0.017(7) C7A 0.052(10) 0.115(18) 0.079(14) 0.016(13) 0.022(9) 0.009(11) C8A 0.060(11) 0.048(12) 0.103(18) -0.017(14) 0.034(11) -0.007(10) C6B 0.038(7) 0.027(7) 0.048(9) 0.004(7) 0.014(6) -0.002(6) C7B 0.036(7) 0.039(7) 0.068(10) 0.013(7) 0.022(7) 0.005(5) C8B 0.065(10) 0.053(10) 0.050(10) -0.004(9) 0.032(9) -0.013(8) F1 0.055(3) 0.134(6) 0.220(8) -0.077(6) 0.008(4) 0.021(3) F2 0.231(8) 0.092(4) 0.089(4) -0.056(4) 0.073(5) -0.038(5) F3 0.072(4) 0.109(5) 0.209(8) -0.036(5) 0.057(4) 0.022(3) F4 0.131(5) 0.064(3) 0.064(3) -0.024(2) 0.021(3) 0.005(3) F5 0.310(10) 0.050(3) 0.210(8) -0.023(4) 0.214(8) -0.037(5) F6 0.255(9) 0.062(3) 0.135(6) -0.003(4) 0.123(6) -0.014(4) N1 0.040(3) 0.044(3) 0.066(4) 0.019(3) 0.017(3) 0.000(2) N2A 0.037(5) 0.054(8) 0.070(10) 0.015(7) 0.029(6) 0.001(5) N2B 0.037(5) 0.041(7) 0.045(7) 0.004(5) 0.017(5) 0.000(4) O1 0.038(2) 0.040(2) 0.053(3) 0.011(2) 0.0047(19) -0.0062(17) O2 0.068(3) 0.067(3) 0.058(3) 0.025(3) -0.012(2) -0.040(3) S1 0.0805(14) 0.0531(11) 0.0989(17) 0.0351(11) 0.0363(13) -0.0022(10) S2 0.1067(18) 0.0776(14) 0.0715(14) 0.0289(12) 0.0276(13) -0.0272(13) Sb1 0.0477(3) 0.0362(2) 0.0580(3) -0.01238(18) 0.0228(2) -0.00063(16) 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 Ag1 O1 2.342(4) 7_565 ? Ag1 O1 2.342(4) . ? Ag1 O2 2.397(5) 7_565 ? Ag1 O2 2.397(5) . ? Ag2 O2 2.278(5) . ? Ag2 O2 2.278(5) 2_655 ? Ag2 O1 2.428(4) 2_655 ? Ag2 O1 2.428(4) . ? C1 O1 1.238(7) . ? C1 N1 1.369(8) . ? C1 C2 1.441(10) . ? C2 C3 1.314(11) . ? C2 H2 0.9500 . ? C3 S1 1.690(11) . ? C3 H3 0.9500 . ? C4 N1 1.443(10) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 O2 1.177(8) . ? C5 N2A 1.201(13) . ? C5 N2B 1.230(13) . ? C5 C6B 1.638(18) . ? C5 C6A 1.68(2) . ? C6A C7A 1.31(3) . ? C7A S2 1.94(3) . ? C8A N2A 1.39(3) . ? C6B C7B 1.35(2) . ? C7B S2 1.830(18) . ? C8B N2B 1.47(2) . ? F1 Sb1 1.838(6) . ? F2 Sb1 1.852(5) . ? F3 Sb1 1.838(5) . ? F4 Sb1 1.855(4) . ? F5 Sb1 1.814(5) . ? F6 Sb1 1.840(6) . ? N1 S1 1.679(5) . ? N2A S2 1.638(13) . ? N2B S2 1.617(10) . ? 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 Ag1 O1 180.0(2) 7_565 . ? O1 Ag1 O2 81.51(15) 7_565 7_565 ? O1 Ag1 O2 98.49(15) . 7_565 ? O1 Ag1 O2 98.49(15) 7_565 . ? O1 Ag1 O2 81.51(15) . . ? O2 Ag1 O2 180.0(2) 7_565 . ? O2 Ag2 O2 148.5(3) . 2_655 ? O2 Ag2 O1 121.4(2) . 2_655 ? O2 Ag2 O1 82.16(15) 2_655 2_655 ? O2 Ag2 O1 82.16(15) . . ? O2 Ag2 O1 121.4(2) 2_655 . ? O1 Ag2 O1 89.8(2) 2_655 . ? O1 C1 N1 121.2(6) . . ? O1 C1 C2 129.8(6) . . ? N1 C1 C2 109.1(6) . . ? C3 C2 C1 111.9(8) . . ? C3 C2 H2 124.0 . . ? C1 C2 H2 124.0 . . ? C2 C3 S1 114.7(7) . . ? C2 C3 H3 122.6 . . ? S1 C3 H3 122.6 . . ? N1 C4 H4A 109.5 . . ? N1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? O2 C5 N2A 151.3(11) . . ? O2 C5 N2B 146.8(10) . . ? N2A C5 N2B 61.8(9) . . ? O2 C5 C6B 107.8(9) . . ? N2A C5 C6B 43.8(9) . . ? N2B C5 C6B 105.3(9) . . ? O2 C5 C6A 102.4(10) . . ? N2A C5 C6A 106.3(11) . . ? N2B C5 C6A 44.4(9) . . ? C6B C5 C6A 149.3(10) . . ? C7A C6A C5 110.2(18) . . ? C6A C7A S2 108.3(17) . . ? C7B C6B C5 109.3(13) . . ? C6B C7B S2 110.5(11) . . ? C1 N1 C4 123.1(5) . . ? C1 N1 S1 114.4(5) . . ? C4 N1 S1 122.5(5) . . ? C5 N2A C8A 115.7(17) . . ? C5 N2A S2 126.6(12) . . ? C8A N2A S2 117.1(14) . . ? C5 N2B C8B 116.3(13) . . ? C5 N2B S2 126.0(9) . . ? C8B N2B S2 117.7(11) . . ? C1 O1 Ag1 130.2(4) . . ? C1 O1 Ag2 129.7(4) . . ? Ag1 O1 Ag2 95.69(15) . . ? C5 O2 Ag2 135.4(5) . . ? C5 O2 Ag1 124.7(5) . . ? Ag2 O2 Ag1 98.27(18) . . ? N1 S1 C3 89.9(3) . . ? N2B S2 N2A 45.1(6) . . ? N2B S2 C7B 88.6(6) . . ? N2A S2 C7B 44.1(6) . . ? N2B S2 C7A 41.9(8) . . ? N2A S2 C7A 86.8(9) . . ? C7B S2 C7A 130.4(8) . . ? F5 Sb1 F3 92.6(4) . . ? F5 Sb1 F1 88.9(4) . . ? F3 Sb1 F1 177.5(4) . . ? F5 Sb1 F6 176.9(4) . . ? F3 Sb1 F6 89.8(4) . . ? F1 Sb1 F6 88.6(4) . . ? F5 Sb1 F2 87.6(3) . . ? F3 Sb1 F2 86.4(4) . . ? F1 Sb1 F2 91.8(4) . . ? F6 Sb1 F2 90.6(3) . . ? F5 Sb1 F4 92.7(3) . . ? F3 Sb1 F4 92.3(3) . . ? F1 Sb1 F4 89.6(3) . . ? F6 Sb1 F4 89.1(3) . . ? F2 Sb1 F4 178.6(3) . . ? _geom_special_details ; Distance SDEV 3.5364 (0.0014) Ag1 - Ag2 Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) - 10.5786 (0.0209) x + 13.4654 (0.0442) y + 6.8701 (0.0277) z = 6.9776 (0.0371) * 0.0000 (0.0000) Ag2 * 0.0000 (0.0000) O1 * 0.0000 (0.0000) O2 Rms deviation of fitted atoms = 0.0000 - 7.9359 (0.0344) x + 14.5445 (0.0501) y + 7.8721 (0.0193) z = 8.9244 (0.0443) Angle to previous plane (with approximate esd) = 15.41 ( 0.37 ) * 0.0000 (0.0000) Ag1 * 0.0000 (0.0000) O1 * 0.0000 (0.0000) O2 Rms deviation of fitted atoms = 0.0000 14.5470 (0.0085) x - 0.5114 (0.0742) y - 3.8089 (0.0264) z = 4.2865 (0.0482) Angle to previous plane (with approximate esd) = 60.17 ( 0.23 ) * -0.0044 (0.0033) N1 * 0.0063 (0.0033) S1 * 0.0001 (0.0036) C1 * 0.0061 (0.0046) C2 * -0.0081 (0.0046) C3 0.0123 (0.0118) C4 -0.0154 (0.0088) O1 Rms deviation of fitted atoms = 0.0057 14.0032 (0.0184) x - 2.2550 (0.1125) y - 1.9979 (0.0605) z = 3.6358 (0.0894) Angle to previous plane (with approximate esd) = 10.76 ( 0.21 ) * 0.0548 (0.0101) N2A_b * -0.0269 (0.0056) S2 * 0.0047 (0.0083) C6A_b * -0.0136 (0.0089) C8A_b * -0.0190 (0.0063) O2 Rms deviation of fitted atoms = 0.0293 - 9.3371 (0.0153) x + 14.1072 (0.0487) y + 7.4567 (0.0211) z = 8.1275 (0.0392) Angle to previous plane (with approximate esd) = 56.43 ( 0.30 ) * 0.1186 (0.0022) Ag1 * 0.1203 (0.0022) Ag2 * -0.1166 (0.0022) O1 * -0.1223 (0.0022) O2 Rms deviation of fitted atoms = 0.1195 14.5470 (0.0085) x - 0.5114 (0.0742) y - 3.8089 (0.0264) z = 4.2865 (0.0482) Angle to previous plane (with approximate esd) = 53.00 ( 0.18 ) * -0.0044 (0.0033) N1 * 0.0063 (0.0033) S1 * 0.0001 (0.0036) C1 * 0.0061 (0.0046) C2 * -0.0081 (0.0046) C3 0.0123 (0.0118) C4 -0.0154 (0.0088) O1 Rms deviation of fitted atoms = 0.0057 - 9.3371 (0.0153) x + 14.1072 (0.0487) y + 7.4567 (0.0211) z = 8.1275 (0.0392) Angle to previous plane (with approximate esd) = 53.00 ( 0.18 ) * 0.1186 (0.0022) Ag1 * 0.1203 (0.0022) Ag2 * -0.1166 (0.0022) O1 * -0.1223 (0.0022) O2 Rms deviation of fitted atoms = 0.1195 13.8435 (0.0209) x - 1.2026 (0.1071) y - 1.4815 (0.0519) z = 4.4303 (0.0840) Angle to previous plane (with approximate esd) = 60.30 ( 0.27 ) * 0.0192 (0.0097) N2B_a * -0.0093 (0.0052) S2 * 0.0012 (0.0078) C6B_a * -0.0047 (0.0080) C8B_a * -0.0063 (0.0057) O2 Rms deviation of fitted atoms = 0.0102 14.5470 (0.0085) x - 0.5114 (0.0742) y - 3.8089 (0.0264) z = 4.2865 (0.0482) Angle to previous plane (with approximate esd) = 12.71 ( 0.22 ) * -0.0044 (0.0033) N1 * 0.0063 (0.0033) S1 * 0.0001 (0.0036) C1 * 0.0061 (0.0046) C2 * -0.0081 (0.0046) C3 0.0123 (0.0118) C4 -0.0154 (0.0088) O1 Rms deviation of fitted atoms = 0.0057 - 7.9359 (0.0344) x + 14.5445 (0.0501) y + 7.8721 (0.0193) z = 8.9244 (0.0443) Angle to previous plane (with approximate esd) = 60.17 ( 0.23 ) * 0.0000 (0.0000) Ag1 * 0.0000 (0.0000) O1 * 0.0000 (0.0000) O2 Rms deviation of fitted atoms = 0.0000 - 4.1502 (0.0130) x + 11.2114 (0.0443) y + 9.3932 (0.0115) z = 7.3912 (0.0301) Angle to previous plane (with approximate esd) = 23.78 ( 0.27 ) * -0.0201 (0.0002) Ag1 * 0.2716 (0.0024) O1_$1 * -0.2515 (0.0022) O2_$1 Rms deviation of fitted atoms = 0.2140 ;