data_1100700 _chemical_formula_sum 'C12 H12 Ag F6 N2 P S' _chemical_formula_weight 469.14 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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' _cell_length_a 13.657(4) _cell_length_b 8.278(3) _cell_length_c 14.071(4) _cell_angle_alpha 90.00 _cell_angle_beta 103.063(4) _cell_angle_gamma 90.00 _cell_volume 1549.7(8) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 26.50 _exptl_crystal_description block _exptl_crystal_colour gold _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.61 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.011 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 920 _exptl_absorpt_coefficient_mu 1.599 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5627 _exptl_absorpt_correction_T_max 0.8387 _exptl_absorpt_process_details 'SADABS (Sheldrick 1996)' _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 2 _diffrn_reflns_number 19328 _diffrn_reflns_av_R_equivalents 0.0320 _diffrn_reflns_av_sigmaI/netI 0.0207 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 26.50 _reflns_number_total 3176 _reflns_number_gt 2720 _reflns_threshold_expression >2sigma(I) _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^)+(0.0521P)^2^+2.5837P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3176 _refine_ls_number_parameters 208 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0426 _refine_ls_R_factor_gt 0.0353 _refine_ls_wR_factor_ref 0.0940 _refine_ls_wR_factor_gt 0.0899 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.716973(19) 0.88094(4) 0.346590(19) 0.03500(12) Uani 1 1 d . . . S1 S 0.61044(7) 0.64585(10) 0.25348(6) 0.02902(19) Uani 1 1 d . . . P1 P 0.75202(7) 0.47423(11) -0.03813(7) 0.0279(2) Uani 1 1 d . . . F11 F 0.7244(5) 0.5149(7) -0.1474(2) 0.141(2) Uani 1 1 d . . . F12 F 0.8645(2) 0.4542(4) -0.0415(4) 0.1084(17) Uani 1 1 d . . . F13 F 0.7791(4) 0.4340(4) 0.0746(2) 0.0985(14) Uani 1 1 d . . . F14 F 0.6390(2) 0.4947(4) -0.0320(3) 0.0879(13) Uani 1 1 d . . . F15 F 0.77129(18) 0.6624(3) -0.0129(2) 0.0448(6) Uani 1 1 d . . . F16 F 0.7319(2) 0.2863(3) -0.0602(3) 0.0640(8) Uani 1 1 d . . . N1 N 0.5625(2) 0.9514(4) 0.3658(2) 0.0280(6) Uani 1 1 d . . . N2 N 0.6345(2) 0.9927(3) 0.1340(2) 0.0251(6) Uani 1 1 d . . . C1 C 0.5423(3) 1.1022(5) 0.3903(3) 0.0368(8) Uani 1 1 d . . . H1 H 0.5968 1.1755 0.4094 0.044 Uiso 1 1 calc R . . C2 C 0.4470(3) 1.1565(6) 0.3891(3) 0.0466(10) Uani 1 1 d . . . H2 H 0.4357 1.2644 0.4070 0.056 Uiso 1 1 calc R . . C3 C 0.3680(3) 1.0497(6) 0.3610(3) 0.0466(10) Uani 1 1 d . . . H3 H 0.3010 1.0831 0.3593 0.056 Uiso 1 1 calc R . . C4 C 0.3874(3) 0.8945(5) 0.3357(3) 0.0390(9) Uani 1 1 d . . . H4 H 0.3339 0.8197 0.3166 0.047 Uiso 1 1 calc R . . C5 C 0.4855(3) 0.8474(4) 0.3380(2) 0.0277(7) Uani 1 1 d . . . C6 C 0.5075(3) 0.6761(4) 0.3135(3) 0.0324(8) Uani 1 1 d . . . H6A H 0.4458 0.6306 0.2710 0.039 Uiso 1 1 calc R . . H6B H 0.5218 0.6127 0.3747 0.039 Uiso 1 1 calc R . . C7 C 0.5593(3) 0.7260(4) 0.1315(2) 0.0280(7) Uani 1 1 d . . . H7A H 0.6033 0.6918 0.0881 0.034 Uiso 1 1 calc R . . H7B H 0.4922 0.6776 0.1060 0.034 Uiso 1 1 calc R . . C8 C 0.5493(2) 0.9061(4) 0.1269(2) 0.0224(6) Uani 1 1 d . . . C9 C 0.4572(2) 0.9799(4) 0.1176(2) 0.0269(7) Uani 1 1 d . . . H9 H 0.3980 0.9167 0.1107 0.032 Uiso 1 1 calc R . . C10 C 0.4517(3) 1.1466(5) 0.1185(3) 0.0346(8) Uani 1 1 d . . . H10 H 0.3889 1.1995 0.1130 0.042 Uiso 1 1 calc R . . C11 C 0.5388(3) 1.2344(4) 0.1275(3) 0.0355(8) Uani 1 1 d . . . H11 H 0.5371 1.3491 0.1290 0.043 Uiso 1 1 calc R . . C12 C 0.6280(3) 1.1547(4) 0.1343(3) 0.0317(8) Uani 1 1 d . . . H12 H 0.6876 1.2163 0.1394 0.038 Uiso 1 1 calc R . . 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 0.01986(16) 0.0543(2) 0.03006(16) 0.00241(12) 0.00400(11) -0.00358(11) S1 0.0340(5) 0.0223(4) 0.0298(4) 0.0027(3) 0.0051(3) 0.0026(3) P1 0.0244(4) 0.0261(4) 0.0348(5) -0.0062(4) 0.0099(4) -0.0025(3) F11 0.257(7) 0.127(4) 0.0286(17) -0.0031(19) 0.014(3) -0.064(4) F12 0.0478(18) 0.0556(19) 0.241(5) -0.042(3) 0.073(3) -0.0141(15) F13 0.161(4) 0.073(2) 0.0492(18) 0.0136(16) -0.003(2) -0.046(2) F14 0.0314(14) 0.0541(17) 0.182(4) -0.036(2) 0.0319(19) -0.0058(12) F15 0.0444(13) 0.0259(11) 0.0657(16) -0.0040(11) 0.0159(12) -0.0046(10) F16 0.0498(15) 0.0361(13) 0.114(2) -0.0341(15) 0.0359(16) -0.0134(11) N1 0.0256(14) 0.0327(15) 0.0266(14) -0.0015(12) 0.0079(11) -0.0006(12) N2 0.0218(13) 0.0294(14) 0.0239(13) 0.0032(11) 0.0046(11) -0.0032(11) C1 0.040(2) 0.037(2) 0.0358(19) -0.0074(16) 0.0124(16) -0.0027(16) C2 0.051(3) 0.048(2) 0.045(2) -0.0027(19) 0.019(2) 0.015(2) C3 0.034(2) 0.067(3) 0.044(2) 0.006(2) 0.0194(18) 0.015(2) C4 0.0238(18) 0.059(3) 0.0357(19) 0.0062(18) 0.0090(15) -0.0040(16) C5 0.0255(17) 0.0348(18) 0.0233(15) 0.0038(13) 0.0067(13) -0.0025(14) C6 0.0321(19) 0.0328(18) 0.0339(18) 0.0024(15) 0.0105(15) -0.0066(15) C7 0.0327(18) 0.0246(16) 0.0247(16) -0.0031(13) 0.0025(13) -0.0028(13) C8 0.0243(16) 0.0243(16) 0.0175(14) 0.0007(12) 0.0024(12) -0.0026(12) C9 0.0207(16) 0.0333(18) 0.0261(16) 0.0060(14) 0.0038(13) -0.0010(13) C10 0.0337(19) 0.038(2) 0.0322(18) 0.0049(15) 0.0071(15) 0.0119(16) C11 0.047(2) 0.0230(16) 0.0359(19) 0.0031(14) 0.0074(16) 0.0035(15) C12 0.0350(19) 0.0277(17) 0.0307(17) 0.0032(14) 0.0040(15) -0.0105(14) _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 N2 2.190(3) 2_655 ? Ag1 N1 2.263(3) . ? Ag1 S1 2.5997(11) . ? Ag1 Ag1 3.0515(10) 2_655 ? S1 C6 1.814(4) . ? S1 C7 1.825(3) . ? P1 F11 1.535(3) . ? P1 F12 1.557(3) . ? P1 F14 1.575(3) . ? P1 F13 1.580(3) . ? P1 F16 1.598(3) . ? P1 F15 1.606(2) . ? N1 C1 1.340(5) . ? N1 C5 1.347(5) . ? N2 C12 1.344(5) . ? N2 C8 1.350(4) . ? N2 Ag1 2.190(3) 2_655 ? C1 C2 1.373(6) . ? C2 C3 1.382(7) . ? C3 C4 1.375(6) . ? C4 C5 1.389(5) . ? C5 C6 1.505(5) . ? C7 C8 1.497(4) . ? C8 C9 1.378(5) . ? C9 C10 1.382(5) . ? C10 C11 1.375(6) . ? C11 C12 1.370(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 N2 Ag1 N1 137.61(11) 2_655 . ? N2 Ag1 S1 140.92(7) 2_655 . ? N1 Ag1 S1 79.77(8) . . ? N2 Ag1 Ag1 70.08(7) 2_655 2_655 ? N1 Ag1 Ag1 125.29(7) . 2_655 ? S1 Ag1 Ag1 78.20(3) . 2_655 ? C6 S1 C7 102.43(17) . . ? C6 S1 Ag1 93.82(12) . . ? C7 S1 Ag1 104.68(11) . . ? F11 P1 F12 90.8(3) . . ? F11 P1 F14 90.5(3) . . ? F12 P1 F14 178.6(3) . . ? F11 P1 F13 179.2(3) . . ? F12 P1 F13 90.0(3) . . ? F14 P1 F13 88.7(2) . . ? F11 P1 F16 91.5(2) . . ? F12 P1 F16 91.03(16) . . ? F14 P1 F16 89.30(15) . . ? F13 P1 F16 88.89(19) . . ? F11 P1 F15 90.0(2) . . ? F12 P1 F15 89.81(15) . . ? F14 P1 F15 89.83(15) . . ? F13 P1 F15 89.58(17) . . ? F16 P1 F15 178.26(16) . . ? C1 N1 C5 118.6(3) . . ? C1 N1 Ag1 121.5(2) . . ? C5 N1 Ag1 119.2(2) . . ? C12 N2 C8 118.3(3) . . ? C12 N2 Ag1 118.7(2) . 2_655 ? C8 N2 Ag1 122.9(2) . 2_655 ? N1 C1 C2 123.4(4) . . ? C1 C2 C3 118.1(4) . . ? C4 C3 C2 119.2(4) . . ? C3 C4 C5 119.9(4) . . ? N1 C5 C4 120.8(3) . . ? N1 C5 C6 119.1(3) . . ? C4 C5 C6 120.0(3) . . ? C5 C6 S1 116.9(2) . . ? C8 C7 S1 114.5(2) . . ? N2 C8 C9 121.6(3) . . ? N2 C8 C7 117.2(3) . . ? C9 C8 C7 121.2(3) . . ? C8 C9 C10 119.5(3) . . ? C11 C10 C9 118.7(3) . . ? C12 C11 C10 119.3(3) . . ? N2 C12 C11 122.6(3) . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.906 _refine_diff_density_min -1.112 _refine_diff_density_rms 0.138