# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1572
 
data_ag2hgo2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ag2 Hg O2' 
_chemical_formula_weight          448.33 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'O'  'O'   0.0106   0.0060 
 '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' 
 'Hg'  'Hg'  -2.3894   9.2266 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    P4(3)2(1)2 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-y+1/2, x+1/2, z+3/4' 
 'y+1/2, -x+1/2, z+1/4' 
 '-x+1/2, y+1/2, -z+3/4' 
 'x+1/2, -y+1/2, -z+1/4' 
 'y, x, -z' 
 '-y, -x, -z+1/2' 
 
_cell_length_a                    6.1737(6) 
_cell_length_b                    6.1737(6) 
_cell_length_c                    8.4219(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      321.00(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_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     9.277 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              760 
_exptl_absorpt_coefficient_mu     59.546 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2006 
_diffrn_reflns_av_R_equivalents   0.0748 
_diffrn_reflns_av_sigmaI/netI     0.0351 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -8 
_diffrn_reflns_limit_k_max        6 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          4.09 
_diffrn_reflns_theta_max          28.19 
_reflns_number_total              388 
_reflns_number_gt                 375 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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^)+(0.0341P)^2^+4.2321P] 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        0.0114(10) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.03(2) 
_refine_ls_number_reflns          388 
_refine_ls_number_parameters      25 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0322 
_refine_ls_R_factor_gt            0.0308 
_refine_ls_wR_factor_ref          0.0827 
_refine_ls_wR_factor_gt           0.0821 
_refine_ls_goodness_of_fit_ref    1.272 
_refine_ls_restrained_S_all       1.272 
_refine_ls_shift/su_max           0.007 
_refine_ls_shift/su_mean          0.002 
 
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 
Hg1 Hg 0.78253(9) 0.78253(9) 0.0000 0.0230(3) Uani 1 2 d S . . 
Ag2 Ag 0.0023(2) 0.2464(2) 0.12316(12) 0.0275(4) Uani 1 1 d . . . 
O1 O 0.3756(16) 0.7525(16) 0.0207(11) 0.024(2) 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 
Hg1 0.0243(4) 0.0243(4) 0.0203(4) 0.0006(2) -0.0006(2) -0.0003(2) 
Ag2 0.0256(6) 0.0321(7) 0.0248(6) 0.0013(4) 0.0005(5) 0.0014(5) 
O1 0.022(4) 0.029(5) 0.020(4) -0.001(4) 0.002(4) 0.000(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 
Hg1 O1 2.026(9) 6_565 ? 
Hg1 O1 2.026(9) 3_654 ? 
Hg1 O1 2.525(10) 7 ? 
Hg1 O1 2.525(10) . ? 
Hg1 Ag2 3.3340(15) 1_665 ? 
Hg1 Ag2 3.3340(15) 7_665 ? 
Ag2 O1 2.117(10) 7_455 ? 
Ag2 O1 2.121(10) 4_455 ? 
Ag2 Ag2 2.974(2) 7 ? 
Ag2 Ag2 3.046(2) 8 ? 
Ag2 Ag2 3.0558(13) 4_455 ? 
Ag2 Ag2 3.0558(13) 3_554 ? 
Ag2 Ag2 3.0873(3) 6_455 ? 
Ag2 Ag2 3.0873(3) 6 ? 
Ag2 Hg1 3.3340(15) 1_445 ? 
O1 Hg1 2.026(9) 4_465 ? 
O1 Ag2 2.117(10) 7_565 ? 
O1 Ag2 2.121(10) 3_554 ? 
 
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 Hg1 O1 165.6(6) 6_565 3_654 ? 
O1 Hg1 O1 88.9(4) 6_565 7 ? 
O1 Hg1 O1 102.0(3) 3_654 7 ? 
O1 Hg1 O1 102.0(3) 6_565 . ? 
O1 Hg1 O1 88.9(4) 3_654 . ? 
O1 Hg1 O1 81.9(4) 7 . ? 
O1 Hg1 Ag2 71.3(3) 6_565 1_665 ? 
O1 Hg1 Ag2 95.5(3) 3_654 1_665 ? 
O1 Hg1 Ag2 154.9(2) 7 1_665 ? 
O1 Hg1 Ag2 116.5(2) . 1_665 ? 
O1 Hg1 Ag2 95.5(3) 6_565 7_665 ? 
O1 Hg1 Ag2 71.3(3) 3_654 7_665 ? 
O1 Hg1 Ag2 116.5(2) 7 7_665 ? 
O1 Hg1 Ag2 154.9(2) . 7_665 ? 
Ag2 Hg1 Ag2 52.98(4) 1_665 7_665 ? 
O1 Ag2 O1 178.52(6) 7_455 4_455 ? 
O1 Ag2 Ag2 99.2(3) 7_455 7 ? 
O1 Ag2 Ag2 81.9(3) 4_455 7 ? 
O1 Ag2 Ag2 103.0(3) 7_455 8 ? 
O1 Ag2 Ag2 77.1(3) 4_455 8 ? 
Ag2 Ag2 Ag2 119.29(3) 7 8 ? 
O1 Ag2 Ag2 80.0(3) 7_455 4_455 ? 
O1 Ag2 Ag2 98.8(2) 4_455 4_455 ? 
Ag2 Ag2 Ag2 179.23(6) 7 4_455 ? 
Ag2 Ag2 Ag2 60.80(2) 8 4_455 ? 
O1 Ag2 Ag2 77.3(3) 7_455 3_554 ? 
O1 Ag2 Ag2 102.6(3) 4_455 3_554 ? 
Ag2 Ag2 Ag2 61.58(2) 7 3_554 ? 
Ag2 Ag2 Ag2 178.94(5) 8 3_554 ? 
Ag2 Ag2 Ag2 118.34(3) 4_455 3_554 ? 
O1 Ag2 Ag2 43.3(3) 7_455 6_455 ? 
O1 Ag2 Ag2 136.7(3) 4_455 6_455 ? 
Ag2 Ag2 Ag2 121.40(5) 7 6_455 ? 
Ag2 Ag2 Ag2 59.76(4) 8 6_455 ? 
Ag2 Ag2 Ag2 57.91(6) 4_455 6_455 ? 
Ag2 Ag2 Ag2 120.48(4) 3_554 6_455 ? 
O1 Ag2 Ag2 136.8(3) 7_455 6 ? 
O1 Ag2 Ag2 43.2(3) 4_455 6 ? 
Ag2 Ag2 Ag2 60.51(4) 7 6 ? 
Ag2 Ag2 Ag2 120.28(5) 8 6 ? 
Ag2 Ag2 Ag2 120.17(4) 4_455 6 ? 
Ag2 Ag2 Ag2 59.44(6) 3_554 6 ? 
Ag2 Ag2 Ag2 177.97(9) 6_455 6 ? 
O1 Ag2 Hg1 81.3(3) 7_455 1_445 ? 
O1 Ag2 Hg1 100.0(3) 4_455 1_445 ? 
Ag2 Ag2 Hg1 63.51(2) 7 1_445 ? 
Ag2 Ag2 Hg1 65.19(4) 8 1_445 ? 
Ag2 Ag2 Hg1 116.12(5) 4_455 1_445 ? 
Ag2 Ag2 Hg1 115.87(3) 3_554 1_445 ? 
Ag2 Ag2 Hg1 66.97(4) 6_455 1_445 ? 
Ag2 Ag2 Hg1 114.99(6) 6 1_445 ? 
Hg1 O1 Ag2 121.1(5) 4_465 7_565 ? 
Hg1 O1 Ag2 112.3(4) 4_465 3_554 ? 
Ag2 O1 Ag2 93.5(4) 7_565 3_554 ? 
Hg1 O1 Hg1 110.8(4) 4_465 . ? 
Ag2 O1 Hg1 106.4(4) 7_565 . ? 
Ag2 O1 Hg1 111.5(4) 3_554 . ? 
 
_diffrn_measured_fraction_theta_max    0.989 
_diffrn_reflns_theta_full              28.19 
_diffrn_measured_fraction_theta_full   0.989 
_refine_diff_density_max    2.782 
_refine_diff_density_min   -1.314 
_refine_diff_density_rms    0.482