# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_kb23 _database_code_depnum_ccdc_archive 'CCDC 869550' #TrackingRef 'kb23-[Ag-BuIm-2][Tf2N].cif' _audit_creation_date 2012-02-22 _audit_creation_method ; Olex2 1.1-alpha (compiled 2011.11.01 svn.r2039, GUI svn.r3906) ; _chemical_name_common ; bis(N-butylimidazole)silver bistriflimide ; _chemical_name_systematic ; bis(N-butylimidazole)silver bis(trifluoromethyl)sulfonylimide ; _chemical_formula_moiety 'C14 H24 Ag N4, C2 F6 N O4 S2' _chemical_formula_sum 'C16 H24 Ag F6 N5 O4 S2' _chemical_formula_weight 636.39 _chemical_melting_point 315 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' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 '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' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, -y, -z' _cell_length_a 8.9816(7) _cell_length_b 16.8076(12) _cell_length_c 18.0174(18) _cell_angle_alpha 111.575(3) _cell_angle_beta 90.026(6) _cell_angle_gamma 97.337(4) _cell_volume 2505.3(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4745 _cell_measurement_temperature 100 _cell_measurement_theta_max 71.352 _cell_measurement_theta_min 2.854 _exptl_absorpt_coefficient_mu 8.728 _exptl_absorpt_correction_T_max 0.754 _exptl_absorpt_correction_T_min 0.432 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2008/1 (Bruker,2008) was used for absorption correction. ; _exptl_crystal_colour colourless _exptl_crystal_colour_modifier ? _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.687 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1280 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.02 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0729 _diffrn_reflns_av_unetI/netI 0.0916 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 26010 _diffrn_reflns_theta_full 66.50 _diffrn_reflns_theta_max 71.63 _diffrn_reflns_theta_min 2.64 _diffrn_ambient_temperature 100 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.966 _diffrn_measurement_device_type 'SMART 6000' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator 'crossed G\"obel mirrors' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_source 'fine-focus sealed tube' _diffrn_source_current 40.0 _diffrn_source_power 1.8 _diffrn_source_target Cu _diffrn_source_voltage 45.0 _reflns_number_gt 7415 _reflns_number_total 9459 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'SAINT v6.28A (Bruker, 2002)' _computing_data_collection 'SMART v5.625 (Bruker, 2001)' _computing_data_reduction 'SAINT v6.28A (Bruker, 2002)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _refine_diff_density_max 1.070 _refine_diff_density_min -0.687 _refine_diff_density_rms 0.131 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 613 _refine_ls_number_reflns 9459 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0585 _refine_ls_R_factor_gt 0.0443 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1003 _refine_ls_wR_factor_ref 0.1077 _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. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 0.24540(3) 0.517574(16) 0.470282(16) 0.01796(9) Uani 1 1 d . . . Ag2 Ag 0.73840(3) 0.481686(16) 0.029271(16) 0.01788(9) Uani 1 1 d . . . N1 N 0.0842(4) 0.4549(2) 0.3756(2) 0.0186(7) Uani 1 1 d . . . C2 C -0.0210(4) 0.3913(2) 0.3741(2) 0.0162(8) Uani 1 1 d . . . H2 H -0.0392 0.3728 0.4176 0.019 Uiso 1 1 calc R . . N3 N -0.0983(4) 0.3565(2) 0.3033(2) 0.0186(7) Uani 1 1 d . . . C4 C -0.0381(5) 0.3994(3) 0.2556(2) 0.0236(9) Uani 1 1 d . . . H4 H -0.0685 0.3885 0.2018 0.028 Uiso 1 1 calc R . . C5 C 0.0735(5) 0.4603(3) 0.3010(3) 0.0245(9) Uani 1 1 d . . . H5 H 0.1346 0.5003 0.2842 0.029 Uiso 1 1 calc R . . C6 C -0.2150(4) 0.2813(2) 0.2796(2) 0.0204(8) Uani 1 1 d . . . H6A H -0.2958 0.2899 0.2471 0.025 Uiso 1 1 calc R . . H6B H -0.2595 0.2757 0.3280 0.025 Uiso 1 1 calc R . . C7 C -0.1522(5) 0.1993(2) 0.2320(3) 0.0228(9) Uani 1 1 d . . . H7A H -0.0704 0.1914 0.2644 0.027 Uiso 1 1 calc R . . H7B H -0.1086 0.2049 0.1835 0.027 Uiso 1 1 calc R . . C8 C -0.2716(5) 0.1196(3) 0.2074(3) 0.0270(10) Uani 1 1 d . . . H8A H -0.3163 0.1145 0.2559 0.032 Uiso 1 1 calc R . . H8B H -0.3526 0.1271 0.1743 0.032 Uiso 1 1 calc R . . C9 C -0.2080(6) 0.0370(3) 0.1605(4) 0.0397(12) Uani 1 1 d . . . H9A H -0.2883 -0.0122 0.1463 0.060 Uiso 1 1 calc R . . H9B H -0.1288 0.0287 0.1933 0.060 Uiso 1 1 calc R . . H9C H -0.1658 0.0411 0.1117 0.060 Uiso 1 1 calc R . . N10 N 0.3999(4) 0.5693(2) 0.56857(19) 0.0189(7) Uani 1 1 d . . . C11 C 0.5077(4) 0.6351(2) 0.5835(2) 0.0175(8) Uani 1 1 d . . . H11 H 0.5267 0.6679 0.5505 0.021 Uiso 1 1 calc R . . N12 N 0.5877(4) 0.6496(2) 0.6519(2) 0.0180(7) Uani 1 1 d . . . C13 C 0.5281(5) 0.5896(3) 0.6822(2) 0.0203(8) Uani 1 1 d . . . H13 H 0.5607 0.5836 0.7299 0.024 Uiso 1 1 calc R . . C14 C 0.4121(5) 0.5399(2) 0.6301(2) 0.0188(8) Uani 1 1 d . . . H14 H 0.3494 0.4925 0.6354 0.023 Uiso 1 1 calc R . . C15 C 0.7106(4) 0.7204(3) 0.6899(2) 0.0187(8) Uani 1 1 d . . . H15A H 0.7770 0.7278 0.6484 0.022 Uiso 1 1 calc R . . H15B H 0.7713 0.7054 0.7274 0.022 Uiso 1 1 calc R . . C16 C 0.6503(4) 0.8045(2) 0.7347(2) 0.0184(8) Uani 1 1 d . . . H16A H 0.5817 0.7963 0.7751 0.022 Uiso 1 1 calc R . . H16B H 0.5915 0.8200 0.6967 0.022 Uiso 1 1 calc R . . C17 C 0.7757(5) 0.8787(3) 0.7765(3) 0.0232(9) Uani 1 1 d . . . H17A H 0.8378 0.8618 0.8122 0.028 Uiso 1 1 calc R . . H17B H 0.8412 0.8887 0.7357 0.028 Uiso 1 1 calc R . . C18 C 0.7170(6) 0.9623(3) 0.8252(3) 0.0343(11) Uani 1 1 d . . . H18A H 0.8018 1.0073 0.8507 0.051 Uiso 1 1 calc R . . H18B H 0.6536 0.9532 0.8664 0.051 Uiso 1 1 calc R . . H18C H 0.6576 0.9803 0.7900 0.051 Uiso 1 1 calc R . . N19 N 0.6081(4) 0.5445(2) 0.12387(19) 0.0168(7) Uani 1 1 d . . . C20 C 0.5325(4) 0.6082(2) 0.1259(2) 0.0177(8) Uani 1 1 d . . . H20 H 0.5226 0.6266 0.0824 0.021 Uiso 1 1 calc R . . N21 N 0.4726(4) 0.6431(2) 0.1961(2) 0.0179(7) Uani 1 1 d . . . C22 C 0.5112(5) 0.6003(3) 0.2438(2) 0.0223(8) Uani 1 1 d . . . H22 H 0.4847 0.6108 0.2973 0.027 Uiso 1 1 calc R . . C23 C 0.5954(5) 0.5395(3) 0.1986(3) 0.0249(9) Uani 1 1 d . . . H23 H 0.6385 0.5000 0.2157 0.030 Uiso 1 1 calc R . . C24 C 0.3913(4) 0.7178(2) 0.2194(2) 0.0197(8) Uani 1 1 d . . . H24A H 0.3074 0.7093 0.2525 0.024 Uiso 1 1 calc R . . H24B H 0.3479 0.7223 0.1708 0.024 Uiso 1 1 calc R . . C25 C 0.4935(5) 0.8016(3) 0.2663(3) 0.0218(8) Uani 1 1 d . . . H25A H 0.5379 0.7966 0.3145 0.026 Uiso 1 1 calc R . . H25B H 0.5767 0.8103 0.2329 0.026 Uiso 1 1 calc R . . C26 C 0.4092(5) 0.8796(3) 0.2917(3) 0.0268(9) Uani 1 1 d . . . H26A H 0.3276 0.8716 0.3263 0.032 Uiso 1 1 calc R . . H26B H 0.3628 0.8839 0.2437 0.032 Uiso 1 1 calc R . . C27 C 0.5130(6) 0.9630(3) 0.3368(4) 0.0411(13) Uani 1 1 d . . . H27A H 0.4551 1.0118 0.3521 0.062 Uiso 1 1 calc R . . H27B H 0.5929 0.9715 0.3024 0.062 Uiso 1 1 calc R . . H27C H 0.5575 0.9594 0.3849 0.062 Uiso 1 1 calc R . . N28 N 0.8685(4) 0.4298(2) -0.06934(19) 0.0174(7) Uani 1 1 d . . . C29 C 0.9444(4) 0.3637(2) -0.0849(2) 0.0176(8) Uani 1 1 d . . . H29 H 0.9468 0.3304 -0.0523 0.021 Uiso 1 1 calc R . . N30 N 1.0176(4) 0.3494(2) -0.1522(2) 0.0166(7) Uani 1 1 d . . . C31 C 0.9862(5) 0.4098(2) -0.1826(2) 0.0195(8) Uani 1 1 d . . . H31 H 1.0219 0.4160 -0.2301 0.023 Uiso 1 1 calc R . . C32 C 0.8935(5) 0.4589(2) -0.1306(2) 0.0198(8) Uani 1 1 d . . . H32 H 0.8526 0.5060 -0.1361 0.024 Uiso 1 1 calc R . . C33 C 1.1060(4) 0.2790(2) -0.1897(2) 0.0171(8) Uani 1 1 d . . . H33A H 1.1688 0.2716 -0.1481 0.021 Uiso 1 1 calc R . . H33B H 1.1739 0.2938 -0.2273 0.021 Uiso 1 1 calc R . . C34 C 1.0041(5) 0.1942(2) -0.2347(2) 0.0206(8) Uani 1 1 d . . . H34A H 0.9377 0.1791 -0.1966 0.025 Uiso 1 1 calc R . . H34B H 0.9395 0.2023 -0.2752 0.025 Uiso 1 1 calc R . . C35 C 1.0927(5) 0.1203(3) -0.2758(3) 0.0233(9) Uani 1 1 d . . . H35A H 1.1512 0.1092 -0.2349 0.028 Uiso 1 1 calc R . . H35B H 1.1647 0.1372 -0.3107 0.028 Uiso 1 1 calc R . . C36 C 0.9914(6) 0.0370(3) -0.3262(3) 0.0360(11) Uani 1 1 d . . . H36A H 1.0535 -0.0087 -0.3515 0.054 Uiso 1 1 calc R . . H36B H 0.9347 0.0472 -0.3675 0.054 Uiso 1 1 calc R . . H36C H 0.9213 0.0192 -0.2917 0.054 Uiso 1 1 calc R . . C37 C 0.8391(6) 0.7872(3) 0.4803(3) 0.0312(10) Uani 1 1 d . . . F38 F 0.9104(4) 0.8376(2) 0.4466(2) 0.0442(8) Uani 1 1 d . . . F39 F 0.6935(4) 0.7769(2) 0.4623(3) 0.0554(9) Uani 1 1 d . . . F40 F 0.8597(4) 0.82716(18) 0.55949(19) 0.0458(8) Uani 1 1 d . . . S41 S 0.90340(11) 0.68080(6) 0.44834(6) 0.0188(2) Uani 1 1 d . . . O42 O 0.8160(3) 0.63884(19) 0.49374(18) 0.0240(6) Uani 1 1 d . . . O43 O 0.8796(4) 0.6469(2) 0.36354(18) 0.0323(7) Uani 1 1 d . . . N44 N 1.0724(4) 0.6984(2) 0.48084(19) 0.0198(7) Uani 1 1 d . . . S45 S 1.21083(11) 0.72303(6) 0.43595(6) 0.0188(2) Uani 1 1 d . . . O46 O 1.1762(4) 0.7449(2) 0.36918(18) 0.0296(7) Uani 1 1 d . . . O47 O 1.3212(4) 0.6666(2) 0.4281(2) 0.0305(7) Uani 1 1 d . . . C48 C 1.2974(5) 0.8253(3) 0.5128(3) 0.0259(9) Uani 1 1 d . . . F49 F 1.2037(3) 0.88242(18) 0.5333(2) 0.0474(8) Uani 1 1 d . . . F50 F 1.3412(4) 0.8120(2) 0.57728(18) 0.0503(9) Uani 1 1 d . . . F51 F 1.4172(3) 0.85585(18) 0.48438(18) 0.0355(6) Uani 1 1 d . . . C52 C 0.8030(5) 0.7856(3) 0.9797(3) 0.0284(10) Uani 1 1 d . . . F53 F 0.8046(4) 0.82471(17) 1.05822(18) 0.0457(8) Uani 1 1 d . . . F54 F 0.7536(4) 0.8373(2) 0.9470(2) 0.0428(7) Uani 1 1 d . . . F55 F 0.9412(4) 0.7732(2) 0.9585(3) 0.0549(9) Uani 1 1 d . . . S56 S 0.68309(11) 0.68005(6) 0.94737(6) 0.0189(2) Uani 1 1 d . . . O57 O 0.7498(3) 0.63738(19) 0.99196(18) 0.0238(6) Uani 1 1 d . . . O58 O 0.6892(4) 0.6464(2) 0.86249(18) 0.0327(8) Uani 1 1 d . . . N59 N 0.5239(4) 0.6989(2) 0.9814(2) 0.0214(7) Uani 1 1 d . . . S60 S 0.39701(11) 0.72504(6) 0.93763(6) 0.0193(2) Uani 1 1 d . . . O61 O 0.4426(4) 0.7479(2) 0.87110(19) 0.0311(7) Uani 1 1 d . . . O62 O 0.2592(4) 0.6690(2) 0.9289(2) 0.0321(7) Uani 1 1 d . . . C63 C 0.3621(5) 0.8271(3) 1.0156(3) 0.0270(9) Uani 1 1 d . . . F64 F 0.4832(4) 0.88339(18) 1.0366(2) 0.0506(9) Uani 1 1 d . . . F65 F 0.2572(3) 0.85868(18) 0.98804(18) 0.0375(7) Uani 1 1 d . . . F66 F 0.3121(4) 0.8134(2) 1.07982(18) 0.0497(9) 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 0.02148(15) 0.01436(14) 0.01379(14) 0.00088(11) -0.00402(11) 0.00066(10) Ag2 0.02181(15) 0.01424(14) 0.01384(15) 0.00086(11) 0.00234(11) 0.00239(10) N1 0.0217(17) 0.0169(16) 0.0159(16) 0.0052(13) -0.0018(13) 0.0007(13) C2 0.0166(18) 0.0180(18) 0.0129(17) 0.0037(15) -0.0019(15) 0.0049(14) N3 0.0253(17) 0.0116(14) 0.0150(16) 0.0001(12) -0.0035(14) 0.0032(13) C4 0.032(2) 0.024(2) 0.0163(19) 0.0098(17) -0.0039(17) -0.0002(17) C5 0.034(2) 0.0203(19) 0.020(2) 0.0088(17) -0.0055(18) 0.0013(17) C6 0.0201(19) 0.0161(18) 0.022(2) 0.0043(16) -0.0034(16) -0.0009(15) C7 0.021(2) 0.0148(18) 0.029(2) 0.0046(17) -0.0019(17) 0.0030(15) C8 0.032(2) 0.019(2) 0.027(2) 0.0060(18) -0.0052(19) 0.0001(17) C9 0.040(3) 0.019(2) 0.051(3) 0.002(2) -0.004(2) 0.0056(19) N10 0.0236(17) 0.0159(15) 0.0132(15) 0.0013(13) -0.0006(13) 0.0012(13) C11 0.022(2) 0.0161(17) 0.0138(18) 0.0037(15) 0.0005(15) 0.0052(15) N12 0.0218(17) 0.0164(15) 0.0156(16) 0.0057(13) -0.0014(13) 0.0025(13) C13 0.027(2) 0.0205(19) 0.0119(18) 0.0052(15) 0.0004(16) 0.0012(16) C14 0.023(2) 0.0167(18) 0.0156(18) 0.0064(15) 0.0012(16) -0.0035(15) C15 0.0172(18) 0.0203(19) 0.0173(18) 0.0063(16) 0.0018(15) -0.0002(15) C16 0.0173(18) 0.0155(18) 0.0185(19) 0.0024(15) 0.0012(16) 0.0003(14) C17 0.026(2) 0.0150(18) 0.023(2) 0.0022(16) -0.0010(17) -0.0018(16) C18 0.040(3) 0.017(2) 0.038(3) 0.0006(19) 0.002(2) 0.0049(19) N19 0.0237(17) 0.0128(14) 0.0118(15) 0.0020(12) 0.0041(13) 0.0029(12) C20 0.023(2) 0.0146(17) 0.0147(18) 0.0054(15) -0.0016(16) -0.0002(14) N21 0.0203(16) 0.0163(15) 0.0135(15) 0.0019(13) -0.0002(13) 0.0008(12) C22 0.032(2) 0.0205(19) 0.0159(18) 0.0080(16) 0.0057(17) 0.0051(16) C23 0.035(2) 0.021(2) 0.022(2) 0.0124(17) 0.0049(18) 0.0042(17) C24 0.0181(19) 0.0169(18) 0.0203(19) 0.0023(16) 0.0037(16) 0.0031(15) C25 0.0176(19) 0.0179(19) 0.024(2) 0.0025(16) 0.0023(16) -0.0012(15) C26 0.031(2) 0.0157(19) 0.029(2) 0.0043(17) -0.0016(19) -0.0001(17) C27 0.041(3) 0.015(2) 0.057(3) 0.003(2) -0.002(3) -0.0011(19) N28 0.0239(17) 0.0136(15) 0.0102(15) -0.0009(12) -0.0022(13) 0.0021(12) C29 0.0196(19) 0.0144(17) 0.0169(18) 0.0041(15) -0.0006(15) 0.0009(14) N30 0.0188(16) 0.0147(15) 0.0158(15) 0.0050(13) -0.0010(13) 0.0018(12) C31 0.031(2) 0.0130(17) 0.0139(18) 0.0046(15) 0.0037(16) 0.0040(15) C32 0.022(2) 0.0176(18) 0.021(2) 0.0083(16) -0.0007(16) 0.0062(15) C33 0.0176(18) 0.0141(17) 0.0172(18) 0.0028(15) 0.0010(15) 0.0033(14) C34 0.0211(19) 0.0165(18) 0.022(2) 0.0045(16) -0.0024(16) 0.0021(15) C35 0.025(2) 0.0184(19) 0.023(2) 0.0042(16) 0.0007(17) 0.0010(16) C36 0.035(3) 0.019(2) 0.045(3) 0.002(2) 0.008(2) -0.0005(18) C37 0.033(2) 0.031(2) 0.038(3) 0.021(2) 0.010(2) 0.0106(19) F38 0.0522(19) 0.0398(16) 0.059(2) 0.0366(16) 0.0146(16) 0.0142(14) F39 0.0339(17) 0.054(2) 0.088(3) 0.034(2) 0.0087(17) 0.0161(15) F40 0.068(2) 0.0236(14) 0.0376(17) 0.0011(12) 0.0185(15) 0.0067(14) S41 0.0226(5) 0.0188(4) 0.0130(4) 0.0046(4) 0.0007(4) -0.0005(3) O42 0.0248(15) 0.0223(14) 0.0223(15) 0.0073(12) 0.0005(12) -0.0026(11) O43 0.0321(17) 0.0438(19) 0.0138(14) 0.0040(13) -0.0034(13) -0.0004(14) N44 0.0250(18) 0.0211(16) 0.0137(16) 0.0087(13) -0.0004(14) -0.0018(13) S45 0.0240(5) 0.0159(4) 0.0160(4) 0.0057(4) 0.0022(4) 0.0014(3) O46 0.0360(18) 0.0374(17) 0.0203(15) 0.0172(14) 0.0038(13) 0.0025(14) O47 0.0307(17) 0.0209(14) 0.0403(19) 0.0102(14) 0.0057(14) 0.0086(12) C48 0.029(2) 0.023(2) 0.021(2) 0.0033(17) 0.0031(18) -0.0010(17) F49 0.0384(16) 0.0202(13) 0.063(2) -0.0091(13) 0.0081(15) 0.0046(12) F50 0.063(2) 0.0533(19) 0.0262(15) 0.0136(14) -0.0154(15) -0.0191(16) F51 0.0293(14) 0.0269(13) 0.0447(16) 0.0109(12) 0.0052(12) -0.0083(11) C52 0.025(2) 0.031(2) 0.032(2) 0.017(2) -0.0092(19) -0.0044(18) F53 0.072(2) 0.0208(13) 0.0343(16) 0.0013(12) -0.0215(16) -0.0033(13) F54 0.0439(17) 0.0378(16) 0.058(2) 0.0343(15) -0.0054(15) -0.0050(13) F55 0.0272(16) 0.054(2) 0.084(3) 0.029(2) 0.0023(17) -0.0034(14) S56 0.0250(5) 0.0185(4) 0.0120(4) 0.0033(4) -0.0004(4) 0.0053(4) O57 0.0265(15) 0.0215(14) 0.0243(15) 0.0078(12) 0.0028(12) 0.0090(11) O58 0.0325(17) 0.046(2) 0.0122(14) 0.0007(13) 0.0004(13) 0.0104(15) N59 0.0265(18) 0.0244(17) 0.0171(16) 0.0100(14) 0.0029(14) 0.0096(14) S60 0.0247(5) 0.0166(4) 0.0167(4) 0.0066(4) -0.0024(4) 0.0021(4) O61 0.0358(18) 0.0443(19) 0.0207(15) 0.0193(14) 0.0010(13) 0.0107(15) O62 0.0279(16) 0.0240(15) 0.0436(19) 0.0128(14) -0.0076(15) -0.0005(13) C63 0.032(2) 0.023(2) 0.024(2) 0.0047(18) -0.0015(19) 0.0079(18) F64 0.0421(17) 0.0205(13) 0.069(2) -0.0069(14) -0.0152(16) 0.0033(12) F65 0.0416(16) 0.0301(14) 0.0429(16) 0.0126(13) -0.0053(13) 0.0150(12) F66 0.078(2) 0.0501(19) 0.0255(15) 0.0110(14) 0.0140(15) 0.0322(17) _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 N1 2.099(3) . ? Ag1 N10 2.092(3) . ? Ag2 N19 2.094(3) . ? Ag2 N28 2.099(3) . ? N1 C2 1.326(5) . ? N1 C5 1.382(5) . ? C2 N3 1.342(5) . ? N3 C4 1.381(6) . ? N3 C6 1.464(5) . ? C4 C5 1.358(6) . ? C6 C7 1.511(5) . ? C7 C8 1.528(6) . ? C8 C9 1.520(6) . ? N10 C11 1.319(5) . ? N10 C14 1.379(5) . ? C11 N12 1.353(5) . ? N12 C13 1.368(5) . ? N12 C15 1.472(5) . ? C13 C14 1.365(6) . ? C15 C16 1.517(5) . ? C16 C17 1.530(5) . ? C17 C18 1.518(6) . ? N19 C20 1.328(5) . ? N19 C23 1.383(5) . ? C20 N21 1.330(5) . ? N21 C22 1.377(5) . ? N21 C24 1.460(5) . ? C22 C23 1.365(6) . ? C24 C25 1.528(5) . ? C25 C26 1.521(6) . ? C26 C27 1.524(6) . ? N28 C29 1.321(5) . ? N28 C32 1.370(5) . ? C29 N30 1.337(5) . ? N30 C31 1.376(5) . ? N30 C33 1.463(5) . ? C31 C32 1.364(6) . ? C33 C34 1.530(5) . ? C34 C35 1.517(6) . ? C35 C36 1.533(6) . ? C37 F38 1.317(6) . ? C37 F39 1.322(6) . ? C37 F40 1.336(6) . ? C37 S41 1.835(5) . ? S41 O42 1.437(3) . ? S41 O43 1.426(3) . ? S41 N44 1.578(3) . ? N44 S45 1.577(4) . ? S45 O46 1.426(3) . ? S45 O47 1.430(3) . ? S45 C48 1.839(4) . ? C48 F49 1.309(6) . ? C48 F50 1.329(6) . ? C48 F51 1.318(6) . ? C52 F53 1.322(6) . ? C52 F54 1.330(5) . ? C52 F55 1.319(6) . ? C52 S56 1.844(4) . ? S56 O57 1.433(3) . ? S56 O58 1.426(3) . ? S56 N59 1.579(4) . ? N59 S60 1.580(3) . ? S60 O61 1.432(3) . ? S60 O62 1.427(3) . ? S60 C63 1.838(4) . ? C63 F64 1.302(6) . ? C63 F65 1.318(5) . ? C63 F66 1.329(6) . ? 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 N10 Ag1 N1 174.08(13) . . ? N19 Ag2 N28 173.95(12) . . ? C2 N1 Ag1 123.4(3) . . ? C2 N1 C5 105.8(3) . . ? C5 N1 Ag1 130.3(3) . . ? N1 C2 N3 111.1(3) . . ? C2 N3 C4 107.5(3) . . ? C2 N3 C6 125.3(4) . . ? C4 N3 C6 126.9(3) . . ? C5 C4 N3 106.1(4) . . ? C4 C5 N1 109.5(4) . . ? N3 C6 C7 111.4(3) . . ? C6 C7 C8 112.5(4) . . ? C9 C8 C7 112.5(4) . . ? C11 N10 Ag1 127.3(3) . . ? C11 N10 C14 106.0(3) . . ? C14 N10 Ag1 126.8(3) . . ? N10 C11 N12 110.9(3) . . ? C11 N12 C13 107.7(3) . . ? C11 N12 C15 126.4(3) . . ? C13 N12 C15 125.9(3) . . ? C14 C13 N12 106.0(3) . . ? C13 C14 N10 109.5(4) . . ? N12 C15 C16 111.3(3) . . ? C15 C16 C17 112.3(3) . . ? C18 C17 C16 113.0(4) . . ? C20 N19 Ag2 124.0(3) . . ? C20 N19 C23 105.2(3) . . ? C23 N19 Ag2 130.3(3) . . ? N19 C20 N21 111.9(3) . . ? C20 N21 C22 107.6(3) . . ? C20 N21 C24 125.5(3) . . ? C22 N21 C24 126.8(4) . . ? C23 C22 N21 106.0(4) . . ? C22 C23 N19 109.3(4) . . ? N21 C24 C25 111.9(3) . . ? C26 C25 C24 112.2(3) . . ? C25 C26 C27 111.7(4) . . ? C29 N28 Ag2 127.5(3) . . ? C29 N28 C32 105.8(3) . . ? C32 N28 Ag2 126.7(3) . . ? N28 C29 N30 111.5(4) . . ? C29 N30 C31 107.3(3) . . ? C29 N30 C33 126.4(3) . . ? C31 N30 C33 126.1(4) . . ? C32 C31 N30 105.8(4) . . ? C31 C32 N28 109.5(3) . . ? N30 C33 C34 111.1(3) . . ? C35 C34 C33 112.4(3) . . ? C34 C35 C36 112.5(4) . . ? F38 C37 F39 109.1(4) . . ? F38 C37 F40 108.1(4) . . ? F38 C37 S41 112.7(3) . . ? F39 C37 F40 107.6(4) . . ? F39 C37 S41 109.2(4) . . ? F40 C37 S41 110.1(3) . . ? O42 S41 C37 103.1(2) . . ? O42 S41 N44 107.76(18) . . ? O43 S41 C37 104.2(2) . . ? O43 S41 O42 118.60(19) . . ? O43 S41 N44 115.8(2) . . ? N44 S41 C37 105.7(2) . . ? S45 N44 S41 124.4(2) . . ? N44 S45 C48 100.8(2) . . ? O46 S45 N44 116.11(19) . . ? O46 S45 O47 118.5(2) . . ? O46 S45 C48 104.8(2) . . ? O47 S45 N44 110.6(2) . . ? O47 S45 C48 103.3(2) . . ? F49 C48 S45 111.3(3) . . ? F49 C48 F50 109.0(4) . . ? F49 C48 F51 109.2(4) . . ? F50 C48 S45 110.2(3) . . ? F51 C48 S45 108.9(3) . . ? F51 C48 F50 108.1(4) . . ? F53 C52 F54 107.9(4) . . ? F53 C52 S56 110.3(3) . . ? F54 C52 S56 111.5(3) . . ? F55 C52 F53 108.8(4) . . ? F55 C52 F54 109.4(4) . . ? F55 C52 S56 108.8(3) . . ? O57 S56 C52 102.41(19) . . ? O57 S56 N59 107.43(19) . . ? O58 S56 C52 104.3(2) . . ? O58 S56 O57 118.6(2) . . ? O58 S56 N59 116.24(19) . . ? N59 S56 C52 106.1(2) . . ? S56 N59 S60 124.2(2) . . ? N59 S60 C63 100.8(2) . . ? O61 S60 N59 115.8(2) . . ? O61 S60 C63 104.8(2) . . ? O62 S60 N59 110.9(2) . . ? O62 S60 O61 118.1(2) . . ? O62 S60 C63 103.9(2) . . ? F64 C63 S60 111.7(3) . . ? F64 C63 F65 109.5(4) . . ? F64 C63 F66 108.6(4) . . ? F65 C63 S60 108.7(3) . . ? F65 C63 F66 107.9(4) . . ? F66 C63 S60 110.3(3) . . ? data_check _database_code_depnum_ccdc_archive 'CCDC 869551' #TrackingRef 'kb24-[Ag-EtIm--BuIm-][Tf2N].cif' _audit_creation_date 2012-02-27 _audit_creation_method ; Olex2 1.1-alpha (compiled 2011.11.01 svn.r2039, GUI svn.r3906) ; _chemical_name_common ; (N-butylimidazole)(N-ethylimidazole)silver bistriflimide ; _chemical_name_systematic ; (N-butylimidazole)(N-ethylimidazole)silver bis(trifluoromethyl)sulfonylimide ; _chemical_formula_moiety 'C12 H20 Ag N4, C2 F6 N O4 S2' _chemical_formula_sum 'C14 H20 Ag F6 N5 O4 S2' _chemical_formula_weight 608.34 _chemical_melting_point ? 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' N N 0.0311 0.0180 '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' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x, -y-1/2, z-1/2' _cell_length_a 15.2285(9) _cell_length_b 8.9449(7) _cell_length_c 18.0327(11) _cell_angle_alpha 90.00 _cell_angle_beta 114.034(3) _cell_angle_gamma 90.00 _cell_volume 2243.4(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2407 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 70.074 _cell_measurement_theta_min 3.179 _exptl_absorpt_coefficient_mu 9.714 _exptl_absorpt_correction_T_min 0.159 _exptl_absorpt_correction_T_max 0.443 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2008/1 (Bruker,2008) was used for absorption correction. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.801 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description ? _exptl_crystal_F_000 1216 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.1059 _diffrn_reflns_av_unetI/netI 0.0834 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 17237 _diffrn_reflns_theta_full 66.49 _diffrn_reflns_theta_max 66.49 _diffrn_reflns_theta_min 3.18 _diffrn_ambient_temperature 100 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'SMART 6000' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator 'crossed G\"obel mirrors' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_source 'fine-focus sealed tube' _diffrn_source_current 40.0 _diffrn_source_power 1.8 _diffrn_source_target Cu _diffrn_source_voltage 45.0 _reflns_number_gt 3025 _reflns_number_total 3946 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'SAINT v6.45A (Bruker, 2003)' _computing_data_collection 'SMART v5.625 (Bruker, 2001)' _computing_data_reduction 'SAINT v6.45A (Bruker, 2003)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _refine_diff_density_max 2.835 _refine_diff_density_min -0.932 _refine_diff_density_rms 0.185 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 339 _refine_ls_number_reflns 3946 _refine_ls_number_restraints 95 _refine_ls_R_factor_all 0.0894 _refine_ls_R_factor_gt 0.0678 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1096P)^2^+8.0419P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1753 _refine_ls_wR_factor_ref 0.1980 _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. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 0.48355(4) 0.23567(6) 0.02661(3) 0.0327(2) Uani 1 1 d . . . N1 N 0.5474(5) 0.0924(7) 0.1264(4) 0.0332(14) Uani 1 1 d . . . C2 C 0.6202(6) 0.0029(8) 0.1369(5) 0.0333(17) Uani 1 1 d . . . H2 H 0.6460 -0.0140 0.0978 0.040 Uiso 1 1 calc R . . N3 N 0.6526(5) -0.0608(7) 0.2100(4) 0.0361(15) Uani 1 1 d . . . C4 C 0.6010(6) -0.0064(9) 0.2502(5) 0.0385(18) Uani 1 1 d . . . H4 H 0.6093 -0.0295 0.3041 0.046 Uiso 1 1 calc R . . C5 C 0.5353(6) 0.0876(10) 0.1977(5) 0.0379(18) Uani 1 1 d . . . H5 H 0.4881 0.1418 0.2085 0.046 Uiso 1 1 calc R . . C6 C 0.7360(7) -0.1599(12) 0.2445(6) 0.052(2) Uani 1 1 d . . . H6A H 0.7401 -0.2223 0.2007 0.063 Uiso 1 1 calc R . . H6B H 0.7272 -0.2275 0.2844 0.063 Uiso 1 1 calc R . . C7 C 0.8284(9) -0.0747(18) 0.2856(11) 0.107(6) Uani 1 1 d . . . H7A H 0.8821 -0.1452 0.3076 0.161 Uiso 1 1 calc R . . H7B H 0.8252 -0.0145 0.3298 0.161 Uiso 1 1 calc R . . H7C H 0.8380 -0.0089 0.2461 0.161 Uiso 1 1 calc R . . N8 N 0.4260(4) 0.3822(7) -0.0731(4) 0.0314(14) Uani 1 1 d . . . C9 C 0.3526(5) 0.4714(9) -0.0897(5) 0.0318(16) Uani 1 1 d . . . H9 H 0.3163 0.4799 -0.0578 0.038 Uiso 1 1 calc R . . N10 N 0.3352(4) 0.5496(7) -0.1578(4) 0.0302(14) Uani 1 1 d . . . C11 C 0.4025(6) 0.5081(9) -0.1855(5) 0.0349(17) Uani 1 1 d . . . H11 H 0.4098 0.5454 -0.2320 0.042 Uiso 1 1 calc R . . C12 C 0.4568(5) 0.4028(9) -0.1331(5) 0.0330(16) Uani 1 1 d . . . H12 H 0.5089 0.3510 -0.1376 0.040 Uiso 1 1 calc R . . C13 C 0.2570(6) 0.6553(10) -0.1984(5) 0.0386(18) Uani 1 1 d . B . H13A H 0.2782 0.7293 -0.2285 0.046 Uiso 1 1 calc R . . H13B H 0.2427 0.7100 -0.1569 0.046 Uiso 1 1 calc R . . C14 C 0.1678(8) 0.5814(13) -0.2557(7) 0.064(3) Uani 1 1 d U . . H14A H 0.1847 0.5134 -0.2912 0.076 Uiso 1 1 calc R A 1 H14B H 0.1241 0.6589 -0.2908 0.076 Uiso 1 1 calc R A 1 C15 C 0.1139(11) 0.492(2) -0.2153(11) 0.111(5) Uani 0.29(2) 1 d PDU B 1 H15A H 0.1623 0.4806 -0.1588 0.134 Uiso 0.29(2) 1 calc PR B 1 H15B H 0.1082 0.3916 -0.2399 0.134 Uiso 0.29(2) 1 calc PR B 1 C16 C 0.019(3) 0.508(8) -0.205(4) 0.124(8) Uani 0.29(2) 1 d PDU B 1 H16A H 0.0168 0.4337 -0.1660 0.186 Uiso 0.29(2) 1 calc PR B 1 H16B H -0.0351 0.4930 -0.2574 0.186 Uiso 0.29(2) 1 calc PR B 1 H16C H 0.0154 0.6088 -0.1847 0.186 Uiso 0.29(2) 1 calc PR B 1 C15' C 0.1139(11) 0.492(2) -0.2153(11) 0.111(5) Uani 0.71(2) 1 d PDU B 2 H15C H 0.1574 0.4125 -0.1821 0.134 Uiso 0.71(2) 1 calc PR B 2 H15D H 0.1007 0.5596 -0.1775 0.134 Uiso 0.71(2) 1 calc PR B 2 C16' C 0.0191(15) 0.419(3) -0.2704(15) 0.124(8) Uani 0.71(2) 1 d PDU B 2 H16D H -0.0094 0.3690 -0.2371 0.186 Uiso 0.71(2) 1 calc PR B 2 H16E H 0.0311 0.3449 -0.3053 0.186 Uiso 0.71(2) 1 calc PR B 2 H16F H -0.0252 0.4953 -0.3042 0.186 Uiso 0.71(2) 1 calc PR B 2 C21 C 0.8869(8) -0.1932(14) 0.0067(8) 0.042(3) Uani 0.724(5) 1 d PD C 1 F22 F 0.9149(7) -0.3187(11) 0.0478(8) 0.080(3) Uani 0.724(5) 1 d PD C 1 F23 F 0.8999(7) -0.2104(13) -0.0630(6) 0.078(3) Uani 0.724(5) 1 d PD C 1 F24 F 0.9397(9) -0.0844(16) 0.0462(11) 0.069(3) Uani 0.724(5) 1 d PD C 1 S25 S 0.7590(2) -0.1649(3) -0.0176(2) 0.0339(7) Uani 0.724(5) 1 d PD C 1 O26 O 0.7117(7) -0.2946(10) -0.0612(11) 0.057(3) Uani 0.724(5) 1 d PD C 1 O27 O 0.7560(8) -0.1382(11) 0.0597(6) 0.056(2) Uani 0.724(5) 1 d PD C 1 N28 N 0.7364(7) -0.0280(11) -0.0767(6) 0.038(2) Uani 0.724(5) 1 d PD C 1 S29 S 0.7030(3) 0.1334(5) -0.0627(3) 0.0312(9) Uani 0.724(5) 1 d PD C 1 O30 O 0.6558(10) 0.2019(12) -0.1405(5) 0.045(3) Uani 0.724(5) 1 d PD C 1 O31 O 0.6566(6) 0.1428(12) -0.0093(6) 0.048(2) Uani 0.724(5) 1 d PD C 1 C32 C 0.8141(9) 0.2403(14) -0.0131(10) 0.046(2) Uani 0.724(5) 1 d PD C 1 F33 F 0.7916(9) 0.3840(10) -0.0074(7) 0.063(3) Uani 0.724(5) 1 d PD C 1 F34 F 0.8696(8) 0.2310(9) -0.0515(9) 0.063(3) Uani 0.724(5) 1 d PD C 1 F35 F 0.8630(10) 0.1900(11) 0.0631(7) 0.061(3) Uani 0.724(5) 1 d PD C 1 C21' C 0.8591(16) -0.210(3) 0.0245(13) 0.042(3) Uani 0.276(5) 1 d PD C 2 F22' F 0.8439(18) -0.258(3) 0.0877(15) 0.080(3) Uani 0.276(5) 1 d PD C 2 F23' F 0.8939(18) -0.324(3) -0.0062(16) 0.078(3) Uani 0.276(5) 1 d PD C 2 F24' F 0.924(3) -0.108(4) 0.047(3) 0.069(3) Uani 0.276(5) 1 d PD C 2 S25' S 0.7450(6) -0.1501(10) -0.0560(6) 0.0339(7) Uani 0.276(5) 1 d PD C 2 O26' O 0.681(2) -0.273(3) -0.069(3) 0.057(3) Uani 0.276(5) 1 d PD C 2 O27' O 0.7677(18) -0.109(3) -0.1230(12) 0.056(2) Uani 0.276(5) 1 d PD C 2 N28' N 0.7211(16) -0.0195(19) -0.0100(12) 0.038(2) Uani 0.276(5) 1 d PD C 2 S29' S 0.6968(11) 0.1457(15) -0.0430(8) 0.0312(9) Uani 0.276(5) 1 d PD C 2 O30' O 0.657(3) 0.157(4) -0.1288(12) 0.045(3) Uani 0.276(5) 1 d PD C 2 O31' O 0.6546(18) 0.227(3) 0.0025(15) 0.048(2) Uani 0.276(5) 1 d PD C 2 C32' C 0.8145(16) 0.237(3) -0.0137(19) 0.046(2) Uani 0.276(5) 1 d PD C 2 F33' F 0.796(3) 0.381(3) -0.036(2) 0.063(3) Uani 0.276(5) 1 d PD C 2 F34' F 0.867(2) 0.177(3) -0.047(3) 0.063(3) Uani 0.276(5) 1 d PD C 2 F35' F 0.865(3) 0.232(4) 0.0672(19) 0.061(3) Uani 0.276(5) 1 d PD C 2 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 0.0333(3) 0.0418(4) 0.0246(3) 0.0040(2) 0.0135(2) -0.0034(2) N1 0.033(3) 0.039(3) 0.033(4) -0.005(3) 0.019(3) -0.004(3) C2 0.039(4) 0.032(4) 0.032(4) 0.001(3) 0.017(3) -0.004(3) N3 0.043(4) 0.034(3) 0.031(4) 0.000(3) 0.014(3) 0.002(3) C4 0.053(5) 0.042(4) 0.030(4) 0.002(3) 0.026(4) -0.002(4) C5 0.046(5) 0.050(5) 0.032(4) 0.005(4) 0.029(4) 0.000(4) C6 0.054(6) 0.058(6) 0.043(5) 0.005(4) 0.018(4) 0.014(4) C7 0.042(6) 0.106(11) 0.142(15) 0.036(11) 0.005(8) 0.013(7) N8 0.030(3) 0.036(3) 0.030(3) 0.002(3) 0.015(3) -0.004(3) C9 0.034(4) 0.043(4) 0.024(4) -0.004(3) 0.018(3) -0.002(3) N10 0.029(3) 0.036(3) 0.030(3) 0.003(3) 0.017(3) 0.000(2) C11 0.042(4) 0.039(4) 0.033(4) 0.005(3) 0.024(4) 0.005(3) C12 0.031(4) 0.044(4) 0.029(4) 0.006(3) 0.017(3) 0.007(3) C13 0.038(4) 0.044(4) 0.037(5) 0.006(4) 0.019(4) 0.011(3) C14 0.054(6) 0.064(6) 0.059(7) 0.002(5) 0.011(5) 0.013(5) C15 0.093(9) 0.126(12) 0.112(11) 0.001(9) 0.039(8) -0.019(8) C16 0.099(12) 0.17(2) 0.113(17) -0.044(14) 0.049(11) -0.041(11) C15' 0.093(9) 0.126(12) 0.112(11) 0.001(9) 0.039(8) -0.019(8) C16' 0.099(12) 0.17(2) 0.113(17) -0.044(14) 0.049(11) -0.041(11) C21 0.039(7) 0.046(6) 0.050(7) -0.004(5) 0.026(5) 0.010(5) F22 0.070(6) 0.066(5) 0.112(8) 0.031(6) 0.046(6) 0.031(4) F23 0.056(5) 0.128(8) 0.064(5) -0.005(6) 0.039(4) 0.019(5) F24 0.034(5) 0.070(6) 0.090(5) -0.024(5) 0.013(4) 0.003(3) S25 0.0359(13) 0.0350(12) 0.040(2) 0.0000(16) 0.0250(17) 0.0007(10) O26 0.049(7) 0.046(5) 0.074(7) -0.008(5) 0.024(8) -0.010(5) O27 0.078(6) 0.066(5) 0.043(5) 0.010(4) 0.044(5) 0.016(5) N28 0.041(5) 0.049(5) 0.032(5) -0.005(4) 0.023(4) 0.003(4) S29 0.0326(12) 0.0390(13) 0.031(3) 0.0031(15) 0.0224(14) 0.0056(9) O30 0.060(4) 0.052(8) 0.023(4) 0.010(4) 0.015(4) 0.012(6) O31 0.040(4) 0.079(7) 0.039(5) 0.003(5) 0.032(4) 0.011(5) C32 0.044(5) 0.044(5) 0.058(6) -0.010(4) 0.029(5) -0.002(4) F33 0.083(5) 0.035(3) 0.079(9) -0.015(4) 0.043(6) -0.003(3) F34 0.058(4) 0.051(7) 0.102(6) -0.014(7) 0.056(4) -0.015(5) F35 0.050(4) 0.057(8) 0.060(4) -0.022(5) 0.005(3) 0.003(5) C21' 0.039(7) 0.046(6) 0.050(7) -0.004(5) 0.026(5) 0.010(5) F22' 0.070(6) 0.066(5) 0.112(8) 0.031(6) 0.046(6) 0.031(4) F23' 0.056(5) 0.128(8) 0.064(5) -0.005(6) 0.039(4) 0.019(5) F24' 0.034(5) 0.070(6) 0.090(5) -0.024(5) 0.013(4) 0.003(3) S25' 0.0359(13) 0.0350(12) 0.040(2) 0.0000(16) 0.0250(17) 0.0007(10) O26' 0.049(7) 0.046(5) 0.074(7) -0.008(5) 0.024(8) -0.010(5) O27' 0.078(6) 0.066(5) 0.043(5) 0.010(4) 0.044(5) 0.016(5) N28' 0.041(5) 0.049(5) 0.032(5) -0.005(4) 0.023(4) 0.003(4) S29' 0.0326(12) 0.0390(13) 0.031(3) 0.0031(15) 0.0224(14) 0.0056(9) O30' 0.060(4) 0.052(8) 0.023(4) 0.010(4) 0.015(4) 0.012(6) O31' 0.040(4) 0.079(7) 0.039(5) 0.003(5) 0.032(4) 0.011(5) C32' 0.044(5) 0.044(5) 0.058(6) -0.010(4) 0.029(5) -0.002(4) F33' 0.083(5) 0.035(3) 0.079(9) -0.015(4) 0.043(6) -0.003(3) F34' 0.058(4) 0.051(7) 0.102(6) -0.014(7) 0.056(4) -0.015(5) F35' 0.050(4) 0.057(8) 0.060(4) -0.022(5) 0.005(3) 0.003(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 N1 2.098(7) . ? Ag1 N8 2.106(6) . ? N1 C2 1.318(10) . ? N1 C5 1.371(10) . ? C2 N3 1.332(11) . ? N3 C4 1.359(11) . ? N3 C6 1.463(11) . ? C4 C5 1.355(12) . ? C6 C7 1.503(17) . ? N8 C9 1.304(10) . ? N8 C12 1.356(10) . ? C9 N10 1.342(10) . ? N10 C11 1.362(10) . ? N10 C13 1.463(10) . ? C11 C12 1.353(11) . ? C13 C14 1.485(14) . ? C14 C15 1.53(2) . ? C15 C16 1.534(10) . ? C21 F22 1.317(15) . ? C21 F23 1.358(15) . ? C21 F24 1.278(15) . ? C21 S25 1.832(12) . ? S25 O26 1.422(10) . ? S25 O27 1.433(9) . ? S25 N28 1.567(10) . ? N28 S29 1.584(9) . ? S29 O30 1.427(8) . ? S29 O31 1.411(8) . ? S29 C32 1.829(11) . ? C32 F33 1.345(12) . ? C32 F34 1.294(13) . ? C32 F35 1.346(15) . ? C21' F22' 1.32(2) . ? C21' F23' 1.37(2) . ? C21' F24' 1.28(2) . ? C21' S25' 1.832(18) . ? S25' O26' 1.424(17) . ? S25' O27' 1.435(15) . ? S25' N28' 1.560(15) . ? N28' S29' 1.580(16) . ? S29' O30' 1.417(16) . ? S29' O31' 1.428(16) . ? S29' C32' 1.839(16) . ? C32' F33' 1.348(18) . ? C32' F34' 1.295(19) . ? C32' F35' 1.34(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 N1 Ag1 N8 177.3(2) . . ? C2 N1 Ag1 124.3(6) . . ? C2 N1 C5 105.8(7) . . ? C5 N1 Ag1 129.1(6) . . ? N1 C2 N3 110.8(7) . . ? C2 N3 C4 108.2(7) . . ? C2 N3 C6 126.0(8) . . ? C4 N3 C6 125.5(8) . . ? C5 C4 N3 105.8(7) . . ? C4 C5 N1 109.4(7) . . ? N3 C6 C7 112.2(9) . . ? C9 N8 Ag1 126.6(5) . . ? C9 N8 C12 106.0(7) . . ? C12 N8 Ag1 127.3(5) . . ? N8 C9 N10 111.1(7) . . ? C9 N10 C11 107.2(7) . . ? C9 N10 C13 127.8(7) . . ? C11 N10 C13 125.0(7) . . ? C12 C11 N10 105.7(7) . . ? C11 C12 N8 109.9(7) . . ? N10 C13 C14 112.8(7) . . ? C13 C14 C15 114.7(10) . . ? C14 C15 C16 136(3) . . ? F22 C21 F23 106.8(10) . . ? F22 C21 S25 108.7(10) . . ? F23 C21 S25 109.6(8) . . ? F24 C21 F22 110.5(13) . . ? F24 C21 F23 107.8(14) . . ? F24 C21 S25 113.2(10) . . ? O26 S25 C21 105.6(6) . . ? O26 S25 O27 117.7(9) . . ? O26 S25 N28 109.9(8) . . ? O27 S25 C21 104.0(6) . . ? O27 S25 N28 116.5(5) . . ? N28 S25 C21 100.9(6) . . ? S25 N28 S29 126.9(6) . . ? N28 S29 C32 105.1(5) . . ? O30 S29 N28 107.5(6) . . ? O30 S29 C32 104.6(7) . . ? O31 S29 N28 116.4(6) . . ? O31 S29 O30 117.0(7) . . ? O31 S29 C32 104.8(6) . . ? F33 C32 S29 108.8(9) . . ? F33 C32 F35 107.1(11) . . ? F34 C32 S29 112.4(9) . . ? F34 C32 F33 110.2(11) . . ? F34 C32 F35 108.3(11) . . ? F35 C32 S29 110.0(9) . . ? F22' C21' F23' 110(2) . . ? F22' C21' S25' 109.5(18) . . ? F23' C21' S25' 107.2(16) . . ? F24' C21' F22' 110(3) . . ? F24' C21' F23' 107(3) . . ? F24' C21' S25' 114(2) . . ? O26' S25' C21' 105.8(17) . . ? O26' S25' O27' 117(2) . . ? O26' S25' N28' 111.5(19) . . ? O27' S25' C21' 105.4(13) . . ? O27' S25' N28' 116.4(13) . . ? N28' S25' C21' 98.5(11) . . ? S25' N28' S29' 124.7(13) . . ? N28' S29' C32' 104.8(12) . . ? O30' S29' N28' 114.2(16) . . ? O30' S29' O31' 119.8(18) . . ? O30' S29' C32' 102.5(17) . . ? O31' S29' N28' 110.4(14) . . ? O31' S29' C32' 102.9(14) . . ? F33' C32' S29' 106.4(18) . . ? F34' C32' S29' 113.3(18) . . ? F34' C32' F33' 110(2) . . ? F34' C32' F35' 108(2) . . ? F35' C32' S29' 111(2) . . ? F35' C32' F33' 108(2) . . ? data_kb29n _database_code_depnum_ccdc_archive 'CCDC 869552' #TrackingRef 'kb29n-[Ag-MeIm-2][Tf2N].cif' _audit_creation_date 2012-02-28 _audit_creation_method ; Olex2 1.1-alpha (compiled 2011.11.01 svn.r2039, GUI svn.r3906) ; _chemical_name_common ; bis(N-methylimidazole)silver bistriflimide ; _chemical_name_systematic ; bis(N-methylimidazole)silver bis(trifluoromethyl)sulfonylimide ; _chemical_formula_moiety 'C2 F6 N O4 S2, C8 H12 Ag N4' _chemical_formula_sum 'C10 H12 Ag F6 N5 O4 S2' _chemical_formula_weight 552.26 _chemical_melting_point ? 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' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 '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' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x, -y-1/2, z-1/2' _cell_length_a 11.9627(5) _cell_length_b 9.0478(3) _cell_length_c 17.1295(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.760(2) _cell_angle_gamma 90.00 _cell_volume 1853.87(13) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4451 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 71.300 _cell_measurement_theta_min 3.695 _exptl_absorpt_coefficient_mu 11.676 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.412 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2008/1 (Bruker,2008) was used for absorption correction. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.979 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1088 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0775 _diffrn_reflns_av_unetI/netI 0.0676 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 15161 _diffrn_reflns_theta_full 66.50 _diffrn_reflns_theta_max 66.59 _diffrn_reflns_theta_min 3.70 _diffrn_ambient_temperature 100 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'SMART 6000' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator 'crossed G\"obel mirrors' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_source 'fine-focus sealed tube' _reflns_number_gt 2860 _reflns_number_total 3248 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'SAINT v6.45A (Bruker, 2003)' _computing_data_collection 'SMART v5.625 (Bruker, 2001)' _computing_data_reduction 'SAINT v6.45A (Bruker, 2003)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _refine_diff_density_max 1.258 _refine_diff_density_min -0.929 _refine_diff_density_rms 0.129 _refine_ls_extinction_coef 0.00042(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 256 _refine_ls_number_reflns 3248 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0568 _refine_ls_R_factor_gt 0.0504 _refine_ls_restrained_S_all 1.122 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+8.3144P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1248 _refine_ls_wR_factor_ref 0.1292 _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. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 0.50671(4) -0.21435(5) 0.02174(3) 0.0279(2) Uani 1 1 d . . . N1 N 0.5868(4) -0.0672(5) 0.0980(3) 0.0259(11) Uani 1 1 d . . . C2 C 0.6883(5) -0.0085(6) 0.0914(4) 0.0268(13) Uani 1 1 d . . . H2 H 0.7367 -0.0257 0.0488 0.032 Uiso 1 1 calc R . . N3 N 0.7133(4) 0.0774(5) 0.1521(3) 0.0275(11) Uani 1 1 d . . . C4 C 0.6236(5) 0.0746(7) 0.1999(4) 0.0334(14) Uani 1 1 d . . . H4 H 0.6165 0.1262 0.2479 0.040 Uiso 1 1 calc R . . C5 C 0.5470(6) -0.0146(8) 0.1668(5) 0.0394(16) Uani 1 1 d . . . H5 H 0.4762 -0.0376 0.1880 0.047 Uiso 1 1 calc R . . C6 C 0.8153(8) 0.1612(9) 0.1631(6) 0.054(2) Uani 1 1 d . . . H6A H 0.7973 0.2597 0.1832 0.081 Uiso 1 1 calc R . . H6B H 0.8534 0.1708 0.1131 0.081 Uiso 1 1 calc R . . H6C H 0.8644 0.1099 0.2005 0.081 Uiso 1 1 calc R . . N7 N 0.4230(4) -0.3648(5) -0.0512(3) 0.0271(11) Uani 1 1 d . . . C8 C 0.3234(5) -0.4209(7) -0.0394(4) 0.0293(13) Uani 1 1 d . . . H8 H 0.2773 -0.3974 0.0036 0.035 Uiso 1 1 calc R . . N9 N 0.2957(5) -0.5159(6) -0.0964(3) 0.0310(12) Uani 1 1 d . . . C10 C 0.3815(7) -0.5208(8) -0.1475(4) 0.0432(18) Uani 1 1 d . . . H10 H 0.3852 -0.5784 -0.1937 0.052 Uiso 1 1 calc R . . C11 C 0.4603(6) -0.4273(9) -0.1193(4) 0.0408(17) Uani 1 1 d . . . H11 H 0.5303 -0.4077 -0.1428 0.049 Uiso 1 1 calc R . . C12 C 0.1903(6) -0.5973(9) -0.1042(5) 0.0439(19) Uani 1 1 d . . . H12A H 0.1457 -0.5825 -0.0572 0.066 Uiso 1 1 calc R . . H12B H 0.2060 -0.7029 -0.1106 0.066 Uiso 1 1 calc R . . H12C H 0.1485 -0.5610 -0.1499 0.066 Uiso 1 1 calc R . . C13 C 0.0741(6) -0.1613(9) 0.0956(5) 0.0431(18) Uani 1 1 d . . . F14 F -0.0151(4) -0.0844(8) 0.1032(5) 0.096(2) Uani 1 1 d U . . F15 F 0.0541(4) -0.2919(5) 0.1284(4) 0.0703(17) Uani 1 1 d . . . F16 F 0.0935(8) -0.1854(9) 0.0214(4) 0.110(3) Uani 1 1 d . . . S17 S 0.19414(15) -0.08043(18) 0.14215(11) 0.0386(4) Uani 1 1 d . . . O18 O 0.1675(9) -0.0633(8) 0.2215(4) 0.091(2) Uani 1 1 d U . . O19 O 0.2820(5) -0.1774(9) 0.1256(6) 0.092(2) Uani 1 1 d U . . N20 N 0.2005(6) 0.0666(7) 0.0920(4) 0.0428(15) Uani 1 1 d . . . S21 S 0.24462(13) 0.21497(17) 0.12657(10) 0.0316(4) Uani 1 1 d . . . O22 O 0.3124(4) 0.2065(6) 0.1943(3) 0.0444(13) Uani 1 1 d . . . O23 O 0.2840(5) 0.3001(7) 0.0621(4) 0.0643(19) Uani 1 1 d . . . C24 C 0.1213(8) 0.3142(10) 0.1560(6) 0.056(2) Uani 1 1 d . . . F25 F 0.0484(5) 0.3293(7) 0.0990(4) 0.086(2) Uani 1 1 d . . . F26 F 0.0703(5) 0.2410(9) 0.2134(4) 0.094(2) Uani 1 1 d . . . F27 F 0.1512(7) 0.4459(7) 0.1808(5) 0.108(3) Uani 1 1 d U . . 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 0.0349(3) 0.0185(3) 0.0299(3) -0.00028(16) -0.01293(18) -0.00597(17) N1 0.028(3) 0.020(2) 0.029(3) -0.002(2) -0.010(2) -0.001(2) C2 0.037(3) 0.016(3) 0.027(3) -0.002(2) -0.005(2) -0.004(2) N3 0.037(3) 0.017(2) 0.029(3) -0.003(2) -0.005(2) -0.001(2) C4 0.036(3) 0.028(3) 0.036(4) -0.017(3) 0.000(3) 0.000(3) C5 0.028(3) 0.035(4) 0.056(5) -0.011(3) 0.002(3) 0.003(3) C6 0.065(5) 0.036(4) 0.061(5) -0.004(4) -0.008(4) -0.004(4) N7 0.033(3) 0.019(2) 0.029(3) 0.006(2) -0.013(2) -0.010(2) C8 0.035(3) 0.019(3) 0.033(4) 0.008(3) -0.011(3) -0.005(2) N9 0.036(3) 0.026(3) 0.030(3) 0.009(2) -0.013(2) -0.015(2) C10 0.060(5) 0.043(4) 0.027(4) -0.002(3) -0.004(3) -0.029(4) C11 0.045(4) 0.044(4) 0.033(4) -0.006(3) -0.003(3) -0.023(3) C12 0.037(4) 0.042(4) 0.052(5) 0.017(3) -0.022(3) -0.023(3) C13 0.031(4) 0.039(4) 0.059(5) 0.010(4) -0.008(3) -0.008(3) F14 0.036(3) 0.087(4) 0.166(6) 0.048(4) -0.004(3) 0.011(3) F15 0.053(3) 0.042(3) 0.115(5) 0.026(3) -0.025(3) -0.023(2) F16 0.160(7) 0.104(5) 0.065(4) -0.022(4) -0.021(4) -0.072(5) S17 0.0437(9) 0.0196(8) 0.0520(11) 0.0028(7) -0.0153(8) -0.0048(6) O18 0.168(6) 0.057(4) 0.047(4) 0.014(3) -0.012(4) -0.035(4) O19 0.037(3) 0.064(4) 0.175(7) 0.004(4) -0.003(4) -0.001(3) N20 0.063(4) 0.034(3) 0.031(3) 0.002(2) -0.003(3) -0.010(3) S21 0.0346(8) 0.0240(8) 0.0360(9) 0.0118(6) -0.0112(6) -0.0092(6) O22 0.044(3) 0.042(3) 0.047(3) 0.015(2) -0.020(2) -0.010(2) O23 0.069(4) 0.061(4) 0.062(4) 0.038(3) -0.025(3) -0.038(3) C24 0.054(5) 0.048(5) 0.065(6) -0.008(4) -0.014(4) 0.028(4) F25 0.061(3) 0.086(4) 0.110(5) 0.004(4) -0.048(3) 0.025(3) F26 0.058(3) 0.143(6) 0.082(5) -0.018(4) 0.014(3) 0.046(4) F27 0.125(5) 0.057(3) 0.141(6) -0.039(4) -0.045(4) 0.041(4) _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 N1 2.089(5) . ? Ag1 N7 2.093(5) . ? N1 C2 1.332(8) . ? N1 C5 1.363(9) . ? C2 N3 1.329(8) . ? N3 C4 1.359(8) . ? N3 C6 1.448(10) . ? C4 C5 1.341(9) . ? N7 C8 1.314(8) . ? N7 C11 1.377(9) . ? C8 N9 1.339(8) . ? N9 C10 1.358(10) . ? N9 C12 1.465(8) . ? C10 C11 1.351(10) . ? C13 F14 1.282(10) . ? C13 F15 1.332(9) . ? C13 F16 1.313(11) . ? C13 S17 1.789(7) . ? S17 O18 1.408(8) . ? S17 O19 1.401(8) . ? S17 N20 1.587(6) . ? N20 S21 1.557(6) . ? S21 O22 1.409(5) . ? S21 O23 1.432(6) . ? S21 C24 1.804(8) . ? C24 F25 1.308(10) . ? C24 F26 1.338(13) . ? C24 F27 1.313(11) . ? 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 N1 Ag1 N7 177.9(2) . . ? C2 N1 Ag1 127.8(4) . . ? C2 N1 C5 105.2(5) . . ? C5 N1 Ag1 126.9(4) . . ? N3 C2 N1 111.3(6) . . ? C2 N3 C4 106.9(5) . . ? C2 N3 C6 126.0(6) . . ? C4 N3 C6 127.0(6) . . ? C5 C4 N3 107.2(6) . . ? C4 C5 N1 109.4(6) . . ? C8 N7 Ag1 126.0(5) . . ? C8 N7 C11 106.0(5) . . ? C11 N7 Ag1 128.0(4) . . ? N7 C8 N9 110.6(6) . . ? C8 N9 C10 108.0(5) . . ? C8 N9 C12 126.4(6) . . ? C10 N9 C12 125.6(6) . . ? C11 C10 N9 106.3(6) . . ? C10 C11 N7 109.1(6) . . ? F14 C13 F15 106.5(6) . . ? F14 C13 F16 110.2(8) . . ? F14 C13 S17 113.4(7) . . ? F15 C13 S17 108.8(5) . . ? F16 C13 F15 107.2(7) . . ? F16 C13 S17 110.4(6) . . ? O18 S17 C13 106.5(5) . . ? O18 S17 N20 116.3(4) . . ? O19 S17 C13 104.7(4) . . ? O19 S17 O18 116.4(6) . . ? O19 S17 N20 112.0(5) . . ? N20 S17 C13 98.4(3) . . ? S21 N20 S17 122.3(4) . . ? N20 S21 C24 105.1(4) . . ? O22 S21 N20 117.1(3) . . ? O22 S21 O23 118.2(3) . . ? O22 S21 C24 105.1(4) . . ? O23 S21 N20 106.5(4) . . ? O23 S21 C24 103.1(5) . . ? F25 C24 S21 112.5(7) . . ? F25 C24 F26 107.1(8) . . ? F25 C24 F27 108.8(8) . . ? F26 C24 S21 110.0(6) . . ? F27 C24 S21 108.8(7) . . ? F27 C24 F26 109.7(9) . . ? data_nrb32 _database_code_depnum_ccdc_archive 'CCDC 869553' #TrackingRef 'nrb32-[Ag-MeIm--BuIm-][Tf2N].cif' _audit_creation_date 2012-02-27 _audit_creation_method ; Olex2 1.1-alpha (compiled 2011.11.01 svn.r2039, GUI svn.r3906) ; _chemical_name_common ; (N-butylimidazole)(N-methylimidazole)silver bistriflimide ; _chemical_name_systematic ; (N-butylimidazole)(N-methylimidazole)silver bis(trifluoromethyl)sulfonylimide ; _chemical_formula_moiety 'C11 H18 Ag N4, C2 F6 N O4 S2' _chemical_formula_sum 'C13 H18 Ag F6 N5 O4 S2' _chemical_formula_weight 594.31 _chemical_melting_point ? _chemical_oxdiff_formula 'C13 H18 Ag N5 F6 O4 S' 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' Ag Ag -0.8971 1.1015 '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' 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' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x, -y-1/2, z-1/2' _cell_length_a 14.7961(11) _cell_length_b 9.0675(6) _cell_length_c 17.9641(15) _cell_angle_alpha 90.00 _cell_angle_beta 109.152(9) _cell_angle_gamma 90.00 _cell_volume 2276.7(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6884 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 29.0068 _cell_measurement_theta_min 2.9088 _exptl_absorpt_coefficient_mu 1.146 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.828 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. (Agilent,2012) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.734 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description ? _exptl_crystal_F_000 1184 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0257 _diffrn_reflns_av_unetI/netI 0.0203 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 18599 _diffrn_reflns_theta_full 26.37 _diffrn_reflns_theta_max 26.37 _diffrn_reflns_theta_min 3.11 _diffrn_ambient_temperature 298.0 _diffrn_detector_area_resol_mean 15.9631 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -20.00 25.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -17.1513 -99.0000 30.0000 45 #__ type_ start__ end____ width___ exp.time_ 2 omega -89.00 25.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -17.1513 -19.0000 0.0000 114 #__ type_ start__ end____ width___ exp.time_ 3 omega -7.00 56.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 18.8701 -99.0000 -90.0000 63 #__ type_ start__ end____ width___ exp.time_ 4 omega -20.00 5.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -17.1513 -99.0000 -60.0000 25 #__ type_ start__ end____ width___ exp.time_ 5 omega -20.00 5.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -17.1513 -99.0000 120.0000 25 #__ type_ start__ end____ width___ exp.time_ 6 omega -80.00 -13.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -17.1513 -57.0000 -30.0000 67 #__ type_ start__ end____ width___ exp.time_ 7 omega -3.00 91.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 18.8701 38.0000 -60.0000 94 ; _diffrn_measurement_device_type 'Agilent Technologies SuperNova' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0029685000 _diffrn_orient_matrix_UB_12 -0.0370927000 _diffrn_orient_matrix_UB_13 0.0339204000 _diffrn_orient_matrix_UB_21 -0.0069901000 _diffrn_orient_matrix_UB_22 0.0684604000 _diffrn_orient_matrix_UB_23 0.0163324000 _diffrn_orient_matrix_UB_31 -0.0501802000 _diffrn_orient_matrix_UB_32 -0.0075481000 _diffrn_orient_matrix_UB_33 -0.0181315000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_source 'SuperNova (Mo) X-ray Source' _reflns_number_gt 3570 _reflns_number_total 4655 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _refine_diff_density_max 0.609 _refine_diff_density_min -0.373 _refine_diff_density_rms 0.058 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 353 _refine_ls_number_reflns 4655 _refine_ls_number_restraints 39 _refine_ls_R_factor_all 0.0590 _refine_ls_R_factor_gt 0.0443 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+1.2783P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1200 _refine_ls_wR_factor_ref 0.1334 _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. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 0.98567(2) 0.73223(4) 0.465249(19) 0.08294(17) Uani 1 1 d . . . N1 N 1.0543(2) 0.5894(4) 0.40881(18) 0.0745(8) Uani 1 1 d . A . C2 C 1.1294(3) 0.5104(4) 0.4444(2) 0.0731(9) Uani 1 1 d . A . H2 H 1.1554 0.5005 0.4988 0.088 Uiso 1 1 calc R . . N3 N 1.1645(3) 0.4457(4) 0.3936(2) 0.0818(9) Uani 1 1 d . . . C4 C 1.1076(4) 0.4854(6) 0.3206(3) 0.0998(14) Uani 1 1 d . A . H4 H 1.1144 0.4571 0.2730 0.120 Uiso 1 1 calc R . . C5 C 1.0401(4) 0.5728(6) 0.3304(3) 0.0952(13) Uani 1 1 d . . . H5 H 0.9909 0.6160 0.2900 0.114 Uiso 1 1 calc R A . C6 C 1.2494(4) 0.3521(6) 0.4147(4) 0.1170(17) Uani 0.50 1 d P A -1 H6A H 1.2460 0.2875 0.3708 0.140 Uiso 0.50 1 calc PR A -1 H6B H 1.2505 0.2907 0.4593 0.140 Uiso 0.50 1 calc PR A -1 C7 C 1.3433(10) 0.4441(19) 0.4363(12) 0.183(7) Uani 0.50 1 d P A -1 H7A H 1.3441 0.4977 0.3898 0.219 Uiso 0.50 1 calc PR A -1 H7B H 1.3423 0.5164 0.4759 0.219 Uiso 0.50 1 calc PR A -1 C8 C 1.4327(17) 0.358(3) 0.466(2) 0.285(15) Uani 0.50 1 d P A -1 H8A H 1.4358 0.2920 0.4248 0.342 Uiso 0.50 1 calc PR A -1 H8B H 1.4287 0.2976 0.5096 0.342 Uiso 0.50 1 calc PR A -1 C9 C 1.5241(15) 0.442(4) 0.494(3) 0.312(17) Uani 0.50 1 d P A -1 H9A H 1.5770 0.3747 0.5081 0.468 Uiso 0.50 1 calc PR A -1 H9B H 1.5259 0.5000 0.5394 0.468 Uiso 0.50 1 calc PR A -1 H9C H 1.5284 0.5064 0.4529 0.468 Uiso 0.50 1 calc PR A -1 C15' C 1.2494(4) 0.3521(6) 0.4147(4) 0.1170(17) Uani 0.50 1 d P A -2 H15A H 1.2588 0.3155 0.3677 0.176 Uiso 0.50 1 calc PR A -2 H15B H 1.2409 0.2706 0.4459 0.176 Uiso 0.50 1 calc PR A -2 H15C H 1.3042 0.4084 0.4445 0.176 Uiso 0.50 1 calc PR A -2 N10 N 0.9244(2) 0.8765(4) 0.52600(19) 0.0735(8) Uani 1 1 d . B . C11 C 0.8484(3) 0.9588(5) 0.4969(2) 0.0755(10) Uani 1 1 d . B . H11 H 0.8119 0.9621 0.4438 0.091 Uiso 1 1 calc R . . N12 N 0.8299(2) 1.0377(4) 0.5529(2) 0.0746(8) Uani 1 1 d . . . C13 C 0.8990(3) 1.0051(5) 0.6214(2) 0.0866(12) Uani 1 1 d . B . H13 H 0.9052 1.0442 0.6707 0.104 Uiso 1 1 calc R . . C14 C 0.9569(3) 0.9058(5) 0.6052(2) 0.0887(12) Uani 1 1 d . . . H14 H 1.0105 0.8637 0.6418 0.106 Uiso 1 1 calc R B . C15 C 0.7497(3) 1.1381(5) 0.5422(3) 0.0985(14) Uani 0.50 1 d P B -1 H15D H 0.7532 1.1803 0.5921 0.148 Uiso 0.50 1 calc PR B -1 H15E H 0.6907 1.0849 0.5211 0.148 Uiso 0.50 1 calc PR B -1 H15F H 0.7523 1.2153 0.5064 0.148 Uiso 0.50 1 calc PR B -1 C6' C 0.7497(3) 1.1381(5) 0.5422(3) 0.0985(14) Uani 0.50 1 d P B -2 H6'A H 0.7434 1.2004 0.4969 0.118 Uiso 0.50 1 calc PR B -2 H6'B H 0.7634 1.2014 0.5881 0.118 Uiso 0.50 1 calc PR B -2 C7' C 0.6553(9) 1.0592(16) 0.5303(10) 0.156(6) Uani 0.50 1 d P B -2 H7'A H 0.6455 0.9900 0.4871 0.187 Uiso 0.50 1 calc PR B -2 H7'B H 0.6616 1.0019 0.5773 0.187 Uiso 0.50 1 calc PR B -2 C8' C 0.5696(11) 1.149(2) 0.5137(14) 0.195(8) Uani 0.50 1 d P B -2 H8'A H 0.5613 1.2042 0.4658 0.234 Uiso 0.50 1 calc PR B -2 H8'B H 0.5787 1.2190 0.5563 0.234 Uiso 0.50 1 calc PR B -2 C9' C 0.4805(10) 1.063(2) 0.5044(17) 0.210(9) Uani 0.50 1 d P B -2 H9'A H 0.4272 1.1292 0.4933 0.315 Uiso 0.50 1 calc PR B -2 H9'B H 0.4871 1.0100 0.5522 0.315 Uiso 0.50 1 calc PR B -2 H9'C H 0.4700 0.9943 0.4617 0.315 Uiso 0.50 1 calc PR B -2 C19 C 0.6320(8) 0.6989(15) 0.2895(8) 0.127(3) Uani 0.654(3) 1 d PD C 1 F20 F 0.6392(7) 0.7399(9) 0.3632(7) 0.207(4) Uani 0.654(3) 1 d PD C 1 F21 F 0.5984(8) 0.8169(11) 0.2467(6) 0.183(5) Uani 0.654(3) 1 d PD C 1 F22 F 0.5656(4) 0.5953(9) 0.2656(6) 0.165(4) Uani 0.654(3) 1 d PD C 1 S23 S 0.7474(3) 0.6398(5) 0.29012(19) 0.0906(10) Uani 0.654(3) 1 d PD C 1 O24 O 0.7271(5) 0.6029(7) 0.2072(3) 0.139(2) Uani 0.654(3) 1 d PD C 1 O25 O 0.8106(7) 0.7601(13) 0.3187(10) 0.128(3) Uani 0.654(3) 1 d PD C 1 N26 N 0.7666(4) 0.5023(6) 0.3456(3) 0.0841(13) Uani 0.654(3) 1 d PD C 1 S27 S 0.7917(5) 0.3433(6) 0.3251(3) 0.0790(9) Uani 0.654(3) 1 d PD C 1 O28 O 0.8367(5) 0.2684(7) 0.3969(4) 0.1027(17) Uani 0.654(3) 1 d PD C 1 O29 O 0.8314(11) 0.3317(15) 0.2647(9) 0.122(2) Uani 0.654(3) 1 d PD C 1 C30 C 0.6725(8) 0.2594(12) 0.2882(8) 0.114(3) Uani 0.654(3) 1 d PD C 1 F31 F 0.6840(5) 0.1162(10) 0.2872(11) 0.189(4) Uani 0.654(3) 1 d PD C 1 F32 F 0.6245(8) 0.2952(13) 0.3352(9) 0.155(4) Uani 0.654(3) 1 d PD C 1 F33 F 0.6229(9) 0.3076(8) 0.2197(7) 0.146(3) Uani 0.654(3) 1 d PD C 1 C19' C 0.6199(12) 0.694(3) 0.2679(13) 0.127(3) Uani 0.346(3) 1 d PD C 2 F20' F 0.5679(16) 0.601(3) 0.2922(16) 0.207(4) Uani 0.346(3) 1 d PD C 2 F21' F 0.6044(16) 0.821(2) 0.2965(12) 0.183(5) Uani 0.346(3) 1 d PD C 2 F22' F 0.6058(6) 0.7201(15) 0.1939(10) 0.165(4) Uani 0.346(3) 1 d PD C 2 S23' S 0.7418(6) 0.6508(10) 0.3189(4) 0.0906(10) Uani 0.346(3) 1 d PD C 2 O24' O 0.7480(10) 0.6341(14) 0.3976(5) 0.139(2) Uani 0.346(3) 1 d PD C 2 O25' O 0.7885(17) 0.773(3) 0.297(2) 0.128(3) Uani 0.346(3) 1 d PD C 2 N26' N 0.7578(7) 0.5109(11) 0.2717(5) 0.0841(13) Uani 0.346(3) 1 d PD C 2 S27' S 0.7919(10) 0.3584(12) 0.3063(7) 0.0790(9) Uani 0.346(3) 1 d PD C 2 O28' O 0.8371(11) 0.3470(14) 0.3882(8) 0.1027(17) Uani 0.346(3) 1 d PD C 2 O29' O 0.844(2) 0.295(3) 0.2587(18) 0.122(2) Uani 0.346(3) 1 d PD C 2 C30' C 0.6880(14) 0.237(2) 0.2815(14) 0.114(3) Uani 0.346(3) 1 d PD C 2 F31' F 0.7246(14) 0.102(2) 0.287(2) 0.189(4) Uani 0.346(3) 1 d PD C 2 F32' F 0.6413(18) 0.236(3) 0.3310(19) 0.155(4) Uani 0.346(3) 1 d PD C 2 F33' F 0.630(2) 0.251(2) 0.2112(14) 0.146(3) Uani 0.346(3) 1 d PD C 2 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 0.0781(2) 0.0880(3) 0.0915(3) -0.01274(16) 0.03967(19) -0.00225(15) N1 0.0759(19) 0.079(2) 0.0721(19) -0.0075(16) 0.0294(15) -0.0048(16) C2 0.083(2) 0.067(2) 0.073(2) -0.0025(19) 0.0296(19) -0.0060(19) N3 0.092(2) 0.0689(19) 0.096(2) -0.0096(17) 0.046(2) -0.0013(16) C4 0.119(4) 0.114(4) 0.077(3) -0.017(3) 0.046(3) -0.002(3) C5 0.103(3) 0.110(4) 0.069(3) -0.010(2) 0.023(2) 0.008(3) C6 0.118(4) 0.098(4) 0.148(5) -0.001(3) 0.060(4) 0.022(3) C7 0.111(9) 0.151(12) 0.31(2) 0.069(13) 0.097(12) 0.045(9) C8 0.18(2) 0.24(3) 0.46(5) 0.04(3) 0.15(3) 0.09(2) C9 0.101(16) 0.24(3) 0.59(5) -0.05(4) 0.09(2) -0.023(15) C15' 0.118(4) 0.098(4) 0.148(5) -0.001(3) 0.060(4) 0.022(3) N10 0.0722(18) 0.078(2) 0.0759(19) -0.0005(16) 0.0322(15) 0.0014(16) C11 0.074(2) 0.078(2) 0.073(2) 0.0009(19) 0.0237(18) -0.0022(19) N12 0.0710(18) 0.0721(19) 0.086(2) 0.0033(16) 0.0325(16) 0.0047(15) C13 0.096(3) 0.095(3) 0.074(3) -0.003(2) 0.034(2) 0.014(2) C14 0.087(3) 0.105(3) 0.072(2) 0.001(2) 0.022(2) 0.021(2) C15 0.087(3) 0.085(3) 0.130(4) 0.007(3) 0.045(3) 0.016(2) C6' 0.087(3) 0.085(3) 0.130(4) 0.007(3) 0.045(3) 0.016(2) C7' 0.121(9) 0.139(10) 0.237(15) 0.081(11) 0.098(10) 0.049(8) C8' 0.130(12) 0.184(17) 0.28(2) 0.064(17) 0.074(14) 0.052(12) C9' 0.078(9) 0.177(19) 0.37(2) 0.02(2) 0.061(13) 0.002(9) C19 0.105(5) 0.135(6) 0.140(9) 0.023(6) 0.036(6) 0.030(5) F20 0.205(8) 0.199(8) 0.263(11) -0.019(6) 0.139(8) 0.055(6) F21 0.131(4) 0.103(3) 0.255(13) 0.053(7) -0.017(8) 0.043(3) F22 0.056(2) 0.136(4) 0.276(10) 0.045(5) 0.019(3) -0.001(2) S23 0.0726(9) 0.0818(11) 0.109(3) 0.0162(18) 0.0184(16) 0.0027(7) O24 0.204(6) 0.130(4) 0.085(3) 0.025(3) 0.052(3) 0.037(4) O25 0.087(6) 0.107(4) 0.157(11) 0.023(4) -0.005(6) -0.015(4) N26 0.091(3) 0.086(3) 0.072(3) 0.005(3) 0.022(2) 0.013(2) S27 0.0789(7) 0.0799(13) 0.082(3) 0.0071(14) 0.0311(17) 0.0049(9) O28 0.107(3) 0.102(5) 0.088(3) 0.029(3) 0.016(2) 0.021(4) O29 0.145(6) 0.126(8) 0.129(4) 0.010(5) 0.090(3) 0.033(5) C30 0.119(6) 0.090(5) 0.124(6) 0.015(4) 0.026(5) -0.012(4) F31 0.127(8) 0.095(3) 0.316(7) 0.012(4) 0.035(9) -0.028(5) F32 0.104(5) 0.185(11) 0.196(5) 0.027(7) 0.077(4) 0.004(5) F33 0.146(4) 0.113(7) 0.130(4) -0.008(5) -0.021(3) -0.033(6) C19' 0.105(5) 0.135(6) 0.140(9) 0.023(6) 0.036(6) 0.030(5) F20' 0.205(8) 0.199(8) 0.263(11) -0.019(6) 0.139(8) 0.055(6) F21' 0.131(4) 0.103(3) 0.255(13) 0.053(7) -0.017(8) 0.043(3) F22' 0.056(2) 0.136(4) 0.276(10) 0.045(5) 0.019(3) -0.001(2) S23' 0.0726(9) 0.0818(11) 0.109(3) 0.0162(18) 0.0184(16) 0.0027(7) O24' 0.204(6) 0.130(4) 0.085(3) 0.025(3) 0.052(3) 0.037(4) O25' 0.087(6) 0.107(4) 0.157(11) 0.023(4) -0.005(6) -0.015(4) N26' 0.091(3) 0.086(3) 0.072(3) 0.005(3) 0.022(2) 0.013(2) S27' 0.0789(7) 0.0799(13) 0.082(3) 0.0071(14) 0.0311(17) 0.0049(9) O28' 0.107(3) 0.102(5) 0.088(3) 0.029(3) 0.016(2) 0.021(4) O29' 0.145(6) 0.126(8) 0.129(4) 0.010(5) 0.090(3) 0.033(5) C30' 0.119(6) 0.090(5) 0.124(6) 0.015(4) 0.026(5) -0.012(4) F31' 0.127(8) 0.095(3) 0.316(7) 0.012(4) 0.035(9) -0.028(5) F32' 0.104(5) 0.185(11) 0.196(5) 0.027(7) 0.077(4) 0.004(5) F33' 0.146(4) 0.113(7) 0.130(4) -0.008(5) -0.021(3) -0.033(6) _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 N1 2.100(3) . ? Ag1 N10 2.091(3) . ? N1 C2 1.301(5) . ? N1 C5 1.362(5) . ? C2 N3 1.325(5) . ? N3 C4 1.353(6) . ? N3 C6 1.459(6) . ? C4 C5 1.332(7) . ? C6 C7 1.558(17) . ? C7 C8 1.48(2) . ? C8 C9 1.49(4) . ? N10 C11 1.307(5) . ? N10 C14 1.370(5) . ? C11 N12 1.334(5) . ? N12 C13 1.350(5) . ? N12 C15 1.458(5) . ? C13 C14 1.339(6) . ? C7' C8' 1.451(18) . ? C8' C9' 1.49(3) . ? C19 F20 1.345(16) . ? C19 F21 1.316(12) . ? C19 F22 1.324(15) . ? C19 S23 1.786(10) . ? S23 O24 1.458(7) . ? S23 O25 1.419(9) . ? S23 N26 1.563(6) . ? N26 S27 1.562(7) . ? S27 O28 1.416(6) . ? S27 O29 1.396(8) . ? S27 C30 1.834(9) . ? C30 F31 1.311(10) . ? C30 F32 1.310(12) . ? C30 F33 1.285(10) . ? C19' F20' 1.31(2) . ? C19' F21' 1.310(18) . ? C19' F22' 1.30(2) . ? C19' S23' 1.777(15) . ? S23' O24' 1.394(11) . ? S23' O25' 1.433(15) . ? S23' N26' 1.587(10) . ? N26' S27' 1.532(12) . ? S27' O28' 1.406(12) . ? S27' O29' 1.445(13) . ? S27' C30' 1.823(14) . ? C30' F31' 1.325(16) . ? C30' F32' 1.293(17) . ? C30' F33' 1.278(15) . ? 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 N10 Ag1 N1 176.97(12) . . ? C2 N1 Ag1 125.0(3) . . ? C2 N1 C5 105.3(4) . . ? C5 N1 Ag1 129.2(3) . . ? N1 C2 N3 111.7(4) . . ? C2 N3 C4 106.9(4) . . ? C2 N3 C6 125.2(4) . . ? C4 N3 C6 127.9(4) . . ? C5 C4 N3 106.6(4) . . ? C4 C5 N1 109.6(4) . . ? N3 C6 C7 112.0(7) . . ? C8 C7 C6 115.3(16) . . ? C7 C8 C9 117(3) . . ? C11 N10 Ag1 127.7(3) . . ? C11 N10 C14 105.5(3) . . ? C14 N10 Ag1 126.8(3) . . ? N10 C11 N12 111.6(3) . . ? C11 N12 C13 106.8(3) . . ? C11 N12 C15 126.6(4) . . ? C13 N12 C15 126.7(4) . . ? C14 C13 N12 107.2(4) . . ? C13 C14 N10 109.0(4) . . ? C7' C8' C9' 114.3(17) . . ? F20 C19 S23 108.0(8) . . ? F21 C19 F20 104.1(11) . . ? F21 C19 F22 106.9(10) . . ? F21 C19 S23 115.1(10) . . ? F22 C19 F20 109.1(11) . . ? F22 C19 S23 113.2(9) . . ? O24 S23 C19 100.7(6) . . ? O24 S23 N26 113.7(4) . . ? O25 S23 C19 106.7(8) . . ? O25 S23 O24 115.9(9) . . ? O25 S23 N26 114.9(5) . . ? N26 S23 C19 102.6(5) . . ? S27 N26 S23 126.4(4) . . ? N26 S27 C30 101.1(5) . . ? O28 S27 N26 107.7(4) . . ? O28 S27 C30 103.8(5) . . ? O29 S27 N26 116.5(6) . . ? O29 S27 O28 118.7(8) . . ? O29 S27 C30 106.7(8) . . ? F31 C30 S27 107.6(8) . . ? F32 C30 S27 108.9(9) . . ? F32 C30 F31 110.8(10) . . ? F33 C30 S27 112.6(8) . . ? F33 C30 F31 111.1(10) . . ? F33 C30 F32 105.8(11) . . ? F20' C19' F21' 104(2) . . ? F20' C19' S23' 107.1(17) . . ? F21' C19' S23' 105.6(16) . . ? F22' C19' F20' 123(2) . . ? F22' C19' F21' 104.5(18) . . ? F22' C19' S23' 111.3(13) . . ? O24' S23' C19' 105.4(10) . . ? O24' S23' O25' 119.4(18) . . ? O24' S23' N26' 118.9(8) . . ? O25' S23' C19' 100.8(12) . . ? O25' S23' N26' 107.4(18) . . ? N26' S23' C19' 101.8(9) . . ? S27' N26' S23' 126.3(8) . . ? N26' S27' C30' 107.8(10) . . ? O28' S27' N26' 118.1(10) . . ? O28' S27' O29' 115.3(16) . . ? O28' S27' C30' 106.5(11) . . ? O29' S27' N26' 106.6(13) . . ? O29' S27' C30' 100.8(15) . . ? F31' C30' S27' 104.3(14) . . ? F32' C30' S27' 115.8(17) . . ? F32' C30' F31' 103.6(18) . . ? F33' C30' S27' 114.7(15) . . ? F33' C30' F31' 107.0(19) . . ? F33' C30' F32' 110(2) . . ?