# ic010715i.cif data_ss56 _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C H Ag Cl O3 S' _chemical_formula_weight 236.40 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' '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 Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 13.2411(15) _cell_length_b 7.5439(12) _cell_length_c 4.9248(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 491.94(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.192 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 444 _exptl_absorpt_coefficient_mu 4.943 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker R3 Diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 634 _diffrn_reflns_av_R_equivalents 0.0243 _diffrn_reflns_av_sigmaI/netI 0.0379 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_l_min 1 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 5.18 _diffrn_reflns_theta_max 27.48 _reflns_number_total 522 _reflns_number_gt 442 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1067P)^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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 522 _refine_ls_number_parameters 44 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0647 _refine_ls_R_factor_gt 0.0580 _refine_ls_wR_factor_ref 0.1540 _refine_ls_wR_factor_gt 0.1471 _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_restrained_S_all 1.093 _refine_ls_shift/su_max 0.207 _refine_ls_shift/su_mean 0.005 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 Ag Ag 0.5000 0.0000 0.5000 0.0227(5) Uani 1 2 d S . . Cl Cl 0.33929(14) 0.2500 0.6560(4) 0.0251(6) Uani 1 2 d S . . S S 0.12681(16) 0.2500 0.5066(3) 0.0149(6) Uani 1 2 d S . . O1 O 0.0642(5) 0.2500 0.2608(10) 0.0234(12) Uani 1 2 d S . . O2 O 0.1168(3) 0.0881(5) 0.6625(7) 0.0224(9) Uani 1 1 d . . . C C 0.2511(6) 0.2500 0.3773(13) 0.0187(14) Uani 1 2 d S . . H H 0.262(12) 0.16(2) 0.28(2) 0.022 Uiso 0.50 1 d P . . 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 Ag 0.0230(7) 0.0201(7) 0.0249(6) 0.00119(17) -0.00710(18) -0.0051(2) Cl 0.0202(10) 0.0285(11) 0.0267(9) 0.000 0.0008(6) 0.000 S 0.0170(11) 0.0125(10) 0.0152(9) 0.000 0.0031(5) 0.000 O1 0.028(3) 0.018(3) 0.025(3) 0.000 -0.008(2) 0.000 O2 0.024(2) 0.017(2) 0.0261(18) 0.0061(14) 0.0050(14) 0.0000(16) C 0.025(4) 0.020(4) 0.011(3) 0.000 0.002(2) 0.000 _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 Ag O2 2.366(4) 6_657 ? Ag O2 2.366(4) 2_554 ? Ag O1 2.435(3) 6_656 ? Ag O1 2.435(3) 2 ? Ag Cl 2.9454(15) . ? Cl C 1.802(8) . ? S O2 1.449(3) 7_565 ? S O2 1.449(3) . ? S O1 1.467(5) . ? S C 1.765(8) . ? O1 Ag 2.435(3) 2_554 ? O1 Ag 2.435(3) 4_455 ? O2 Ag 2.366(4) 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 Ag O2 180.00(15) 6_657 2_554 ? O2 Ag O1 85.70(16) 6_657 6_656 ? O2 Ag O1 94.30(16) 2_554 6_656 ? O2 Ag O1 94.30(16) 6_657 2 ? O2 Ag O1 85.70(16) 2_554 2 ? O1 Ag O1 180.0(4) 6_656 2 ? O2 Ag Cl 96.26(10) 6_657 . ? O2 Ag Cl 83.74(10) 2_554 . ? O1 Ag Cl 83.90(12) 6_656 . ? O1 Ag Cl 96.10(12) 2 . ? C Cl Ag 105.62(19) . . ? O2 S O2 114.9(3) 7_565 . ? O2 S O1 112.7(2) 7_565 . ? O2 S O1 112.7(2) . . ? O2 S C 106.1(2) 7_565 . ? O2 S C 106.1(2) . . ? O1 S C 103.3(3) . . ? S O1 Ag 129.23(9) . 2_554 ? S O1 Ag 129.23(9) . 4_455 ? Ag O1 Ag 101.53(18) 2_554 4_455 ? S O2 Ag 132.0(2) . 2 ? S C Cl 109.2(3) . . ? _diffrn_measured_fraction_theta_max 0.859 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.859 _refine_diff_density_max 1.918 _refine_diff_density_min -1.342 _refine_diff_density_rms 0.346 #===END