# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

 
data_CdCu(SeO3)2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Cd Cu O6 Se2' 
_chemical_formula_weight          429.86 
 
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' 
 'Se'  'Se'  -0.0929   2.2259 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cu'  'Cu'   0.3201   1.2651 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cd'  'Cd'  -0.8075   1.2024 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/c  
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    7.515(4) 
_cell_length_b                    10.394(5) 
_cell_length_c                    7.257(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  94.400(9) 
_cell_angle_gamma                 90.00 
_cell_volume                      565.2(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used           1565
_cell_measurement_theta_min             2.7184
_cell_measurement_theta_max             27.4797
 
_exptl_crystal_description        block 
_exptl_crystal_colour             green 
_exptl_crystal_size_max           0.33 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.19 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     5.052 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              772 
_exptl_absorpt_coefficient_mu     20.365 
_exptl_absorpt_correction_type          'Multi-scan'
_exptl_absorpt_correction_T_max         1.0000
_exptl_absorpt_correction_T_min         0.4891
_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   'Mercury2 (2x2 bin mode)' 
_diffrn_measurement_method         'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         <1.0% 
_diffrn_reflns_number             4342 
_diffrn_reflns_av_R_equivalents   0.0538 
_diffrn_reflns_av_sigmaI/netI     0.0519 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          2.72 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              1288 
_reflns_number_gt                 1117 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection              'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement              'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction               'CrystalClear (Rigaku Inc., 2007)'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0234P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0031(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          1288 
_refine_ls_number_parameters      92 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0343 
_refine_ls_R_factor_gt            0.0286 
_refine_ls_wR_factor_ref          0.0633 
_refine_ls_wR_factor_gt           0.0614 
_refine_ls_goodness_of_fit_ref    0.979 
_refine_ls_restrained_S_all       0.979 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cd1 Cd 0.26040(5) 0.45029(5) -0.01337(6) 0.01542(15) Uani 1 1 d . . . 
Cu1 Cu 0.31649(9) 0.41806(7) 0.52307(10) 0.01145(18) Uani 1 1 d . . . 
Se1 Se 0.05320(7) 0.60709(6) 0.30253(8) 0.01149(16) Uani 1 1 d . . . 
Se2 Se 0.56763(7) 0.27986(5) 0.24616(8) 0.00935(16) Uani 1 1 d . . . 
O1 O -0.1315(5) 0.5144(4) 0.3305(5) 0.0129(8) Uani 1 1 d . . . 
O2 O 0.0134(5) 0.6382(5) 0.0760(6) 0.0185(9) Uani 1 1 d . . . 
O3 O 0.2118(5) 0.4890(4) 0.2877(5) 0.0134(9) Uani 1 1 d . . . 
O4 O 0.5433(5) 0.3802(4) 0.4278(5) 0.0119(8) Uani 1 1 d . . . 
O5 O 0.3610(5) 0.2109(4) 0.2213(6) 0.0161(9) Uani 1 1 d . . . 
O6 O 0.5477(5) 0.3861(4) 0.0687(6) 0.0155(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 
Cd1 0.0100(2) 0.0268(3) 0.0095(2) 0.00042(18) 0.00122(16) -0.00375(18) 
Cu1 0.0077(3) 0.0187(4) 0.0084(4) 0.0024(3) 0.0035(3) 0.0030(3) 
Se1 0.0078(3) 0.0167(3) 0.0101(3) -0.0009(2) 0.0014(2) 0.0001(2) 
Se2 0.0070(3) 0.0134(3) 0.0079(3) -0.0008(2) 0.0019(2) 0.0006(2) 
O1 0.0070(18) 0.020(2) 0.012(2) 0.0013(17) 0.0033(16) 0.0016(16) 
O2 0.013(2) 0.032(3) 0.010(2) 0.0083(19) -0.0008(17) -0.0038(19) 
O3 0.0069(18) 0.027(2) 0.006(2) -0.0012(17) 0.0003(15) 0.0031(17) 
O4 0.0090(18) 0.018(2) 0.009(2) -0.0034(16) 0.0028(15) -0.0005(16) 
O5 0.0091(19) 0.026(2) 0.014(2) -0.0076(18) 0.0052(16) -0.0058(17) 
O6 0.014(2) 0.022(2) 0.010(2) 0.0042(17) 0.0003(17) -0.0005(18) 
 
_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 
Cd1 O2 2.267(4) 3_565 ? 
Cd1 O3 2.278(4) . ? 
Cd1 O6 2.285(4) 3_665 ? 
Cd1 O6 2.294(4) . ? 
Cd1 O1 2.455(4) 3_565 ? 
Cd1 O5 2.704(4) 4_565 ? 
Cd1 O2 2.805(5) . ? 
Cd1 O5 3.077(5) . ? 
Cd1 Se1 3.0910(13) 3_565 ? 
Cu1 O4 1.928(4) . ? 
Cu1 O1 1.945(4) 3_566 ? 
Cu1 O3 1.968(4) . ? 
Cu1 O5 1.976(4) 4_566 ? 
Cu1 O4 2.362(4) 3_666 ? 
Se1 O2 1.680(4) . ? 
Se1 O1 1.715(4) . ? 
Se1 O3 1.720(4) . ? 
Se1 Cd1 3.0910(13) 3_565 ? 
Se2 O6 1.694(4) . ? 
Se2 O4 1.701(4) . ? 
Se2 O5 1.707(4) . ? 
O1 Cu1 1.945(4) 3_566 ? 
O1 Cd1 2.455(4) 3_565 ? 
O2 Cd1 2.267(4) 3_565 ? 
O4 Cu1 2.362(4) 3_666 ? 
O5 Cu1 1.976(4) 4_565 ? 
O6 Cd1 2.285(4) 3_665 ? 
 
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 Cd1 O3 93.10(14) 3_565 . ? 
O2 Cd1 O6 147.32(15) 3_565 3_665 ? 
O3 Cd1 O6 100.77(15) . 3_665 ? 
O2 Cd1 O6 139.06(17) 3_565 . ? 
O3 Cd1 O6 91.10(14) . . ? 
O6 Cd1 O6 70.61(18) 3_665 . ? 
O2 Cd1 O1 65.55(14) 3_565 3_565 ? 
O3 Cd1 O1 142.35(14) . 3_565 ? 
O6 Cd1 O1 86.15(14) 3_665 3_565 ? 
O6 Cd1 O1 125.63(13) . 3_565 ? 
O2 Cd1 O5 84.55(14) 3_565 4_565 ? 
O3 Cd1 O5 150.05(14) . 4_565 ? 
O6 Cd1 O5 96.97(14) 3_665 4_565 ? 
O6 Cd1 O5 72.28(14) . 4_565 ? 
O1 Cd1 O5 62.42(13) 3_565 4_565 ? 
O2 Cd1 O2 73.87(18) 3_565 . ? 
O3 Cd1 O2 59.85(13) . . ? 
O6 Cd1 O2 87.72(14) 3_665 . ? 
O6 Cd1 O2 140.25(14) . . ? 
O1 Cd1 O2 83.80(13) 3_565 . ? 
O5 Cd1 O2 145.34(12) 4_565 . ? 
O2 Cd1 O5 87.92(14) 3_565 . ? 
O3 Cd1 O5 70.28(13) . . ? 
O6 Cd1 O5 124.57(13) 3_665 . ? 
O6 Cd1 O5 55.58(12) . . ? 
O1 Cd1 O5 134.63(13) 3_565 . ? 
O5 Cd1 O5 79.79(6) 4_565 . ? 
O2 Cd1 O5 125.03(11) . . ? 
O2 Cd1 Se1 32.10(10) 3_565 3_565 ? 
O3 Cd1 Se1 121.01(10) . 3_565 ? 
O6 Cd1 Se1 118.87(11) 3_665 3_565 ? 
O6 Cd1 Se1 140.66(11) . 3_565 ? 
O1 Cd1 Se1 33.60(9) 3_565 3_565 ? 
O5 Cd1 Se1 68.73(9) 4_565 3_565 ? 
O2 Cd1 Se1 78.91(9) . 3_565 ? 
O5 Cd1 Se1 111.23(8) . 3_565 ? 
O4 Cu1 O1 163.37(17) . 3_566 ? 
O4 Cu1 O3 94.05(16) . . ? 
O1 Cu1 O3 94.83(17) 3_566 . ? 
O4 Cu1 O5 91.00(17) . 4_566 ? 
O1 Cu1 O5 86.30(17) 3_566 4_566 ? 
O3 Cu1 O5 156.92(19) . 4_566 ? 
O4 Cu1 O4 80.74(17) . 3_666 ? 
O1 Cu1 O4 85.76(16) 3_566 3_666 ? 
O3 Cu1 O4 86.71(17) . 3_666 ? 
O5 Cu1 O4 116.35(17) 4_566 3_666 ? 
O2 Se1 O1 98.0(2) . . ? 
O2 Se1 O3 98.5(2) . . ? 
O1 Se1 O3 100.2(2) . . ? 
O2 Se1 Cd1 45.84(14) . 3_565 ? 
O1 Se1 Cd1 52.40(14) . 3_565 ? 
O3 Se1 Cd1 108.39(14) . 3_565 ? 
O6 Se2 O4 100.4(2) . . ? 
O6 Se2 O5 99.6(2) . . ? 
O4 Se2 O5 100.84(18) . . ? 
Se1 O1 Cu1 118.7(2) . 3_566 ? 
Se1 O1 Cd1 94.00(17) . 3_565 ? 
Cu1 O1 Cd1 102.18(16) 3_566 3_565 ? 
Se1 O2 Cd1 102.06(18) . 3_565 ? 
Se1 O2 Cd1 91.20(18) . . ? 
Cd1 O2 Cd1 106.13(18) 3_565 . ? 
Se1 O3 Cu1 116.5(2) . . ? 
Se1 O3 Cd1 110.42(19) . . ? 
Cu1 O3 Cd1 133.1(2) . . ? 
Se2 O4 Cu1 123.6(2) . . ? 
Se2 O4 Cu1 126.0(2) . 3_666 ? 
Cu1 O4 Cu1 99.26(17) . 3_666 ? 
Se2 O5 Cu1 117.6(2) . 4_565 ? 
Se2 O5 Cd1 84.38(17) . . ? 
Cu1 O5 Cd1 97.17(16) 4_565 . ? 
Se2 O6 Cd1 126.8(2) . 3_665 ? 
Se2 O6 Cd1 114.41(19) . . ? 
Cd1 O6 Cd1 109.39(18) 3_665 . ? 
 
_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    1.026 
_refine_diff_density_min   -1.416 
_refine_diff_density_rms    0.293 
 



#===end 

 
data_HgCu(SeO3)2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Cu Hg O6 Se2' 
_chemical_formula_weight          518.05 
 
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' 
 'Se'  'Se'  -0.0929   2.2259 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cu'  'Cu'   0.3201   1.2651 
 '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             monoclinic  
_symmetry_space_group_name_H-M    P2(1)/c 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    7.5825(6) 
_cell_length_b                    10.3667(7) 
_cell_length_c                    7.4127(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  95.011(6) 
_cell_angle_gamma                 90.00 
_cell_volume                      580.45(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used           1639
_cell_measurement_theta_min             2.6964
_cell_measurement_theta_max             27.4719 
 
_exptl_crystal_description        rodlike
_exptl_crystal_colour             blue  
_exptl_crystal_size_max           0.45 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     5.928 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              900 
_exptl_absorpt_coefficient_mu     42.584 
_exptl_absorpt_correction_type          'Multi-scan'
_exptl_absorpt_correction_T_max         1.0000
_exptl_absorpt_correction_T_min         0.4168
_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   'Mercury2 (2x2 bin mode)' 
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         <1.0% 
_diffrn_reflns_number             4470 
_diffrn_reflns_av_R_equivalents   0.0359 
_diffrn_reflns_av_sigmaI/netI     0.0356 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          3.34 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              1307 
_reflns_number_gt                 1236 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection              'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement              'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction               'CrystalClear (Rigaku Inc., 2007)'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0192P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0056(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          1307 
_refine_ls_number_parameters      92 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0251 
_refine_ls_R_factor_gt            0.0229 
_refine_ls_wR_factor_ref          0.0495 
_refine_ls_wR_factor_gt           0.0486 
_refine_ls_goodness_of_fit_ref    1.096 
_refine_ls_restrained_S_all       1.096 
_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 
Hg1 Hg 0.26022(3) 0.44500(2) -0.00908(3) 0.01371(11) Uani 1 1 d . . . 
Cu1 Cu 0.31685(10) 0.41798(7) 0.51939(9) 0.00919(17) Uani 1 1 d . . . 
Se1 Se 0.04854(8) 0.60863(5) 0.30948(8) 0.00920(15) Uani 1 1 d . . . 
Se2 Se 0.56817(7) 0.28146(5) 0.24440(7) 0.00660(14) Uani 1 1 d . . . 
O1 O -0.1315(6) 0.5153(4) 0.3411(6) 0.0128(9) Uani 1 1 d . . . 
O2 O 0.0029(6) 0.6423(4) 0.0866(6) 0.0174(10) Uani 1 1 d . . . 
O3 O 0.2070(5) 0.4922(4) 0.2923(5) 0.0115(9) Uani 1 1 d . . . 
O4 O 0.5391(5) 0.3837(4) 0.4184(5) 0.0095(8) Uani 1 1 d . . . 
O5 O 0.3645(6) 0.2121(4) 0.2131(6) 0.0117(9) Uani 1 1 d . . . 
O6 O 0.5493(6) 0.3848(4) 0.0646(6) 0.0132(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 
Hg1 0.01077(17) 0.02176(16) 0.00858(14) -0.00047(8) 0.00076(10) -0.00277(9) 
Cu1 0.0081(4) 0.0133(3) 0.0067(4) 0.0028(3) 0.0034(3) 0.0030(3) 
Se1 0.0087(3) 0.0116(3) 0.0074(3) -0.0009(2) 0.0012(2) 0.0001(2) 
Se2 0.0071(3) 0.0072(3) 0.0057(3) -0.00059(19) 0.0015(2) 0.0010(2) 
O1 0.008(2) 0.017(2) 0.014(2) 0.0007(17) 0.0038(18) -0.0013(18) 
O2 0.019(2) 0.020(2) 0.013(2) 0.0060(18) 0.0027(19) -0.006(2) 
O3 0.008(2) 0.018(2) 0.008(2) -0.0016(16) 0.0022(17) 0.0087(18) 
O4 0.007(2) 0.014(2) 0.008(2) -0.0046(15) 0.0028(17) -0.0012(17) 
O5 0.006(2) 0.018(2) 0.012(2) -0.0051(16) 0.0041(17) -0.0045(17) 
O6 0.014(2) 0.017(2) 0.009(2) 0.0060(16) -0.0009(18) -0.0024(18) 
 
_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 O2 2.220(5) 3_565 ? 
Hg1 O6 2.298(4) . ? 
Hg1 O6 2.340(4) 3_665 ? 
Hg1 O3 2.356(4) . ? 
Hg1 O1 2.600(4) 3_565 ? 
Hg1 O5 2.793(4) 4_565 ? 
Hg1 O2 2.956(4) . ? 
Hg1 O5 2.990(4) . ? 
Hg1 Se1 3.1366(7) 3_565 ? 
Cu1 O4 1.935(4) . ? 
Cu1 O1 1.943(4) 3_566 ? 
Cu1 O3 1.968(4) . ? 
Cu1 O5 1.980(4) 4_566 ? 
Cu1 O4 2.355(4) 3_666 ? 
Se1 O2 1.695(4) . ? 
Se1 O1 1.706(4) . ? 
Se1 O3 1.716(4) . ? 
Se1 Hg1 3.1366(7) 3_565 ? 
Se2 O4 1.699(4) . ? 
Se2 O5 1.701(4) . ? 
Se2 O6 1.706(4) . ? 
O1 Cu1 1.943(4) 3_566 ? 
O1 Hg1 2.600(4) 3_565 ? 
O2 Hg1 2.220(5) 3_565 ? 
O4 Cu1 2.355(4) 3_666 ? 
O5 Cu1 1.980(4) 4_565 ? 
O6 Hg1 2.340(4) 3_665 ? 
 
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 Hg1 O6 140.11(16) 3_565 . ? 
O2 Hg1 O6 144.75(15) 3_565 3_665 ? 
O6 Hg1 O6 69.89(17) . 3_665 ? 
O2 Hg1 O3 96.06(15) 3_565 . ? 
O6 Hg1 O3 94.01(14) . . ? 
O6 Hg1 O3 99.77(15) 3_665 . ? 
O2 Hg1 O1 64.22(14) 3_565 3_565 ? 
O6 Hg1 O1 122.63(14) . 3_565 ? 
O6 Hg1 O1 84.30(14) 3_665 3_565 ? 
O3 Hg1 O1 141.59(14) . 3_565 ? 
O2 Hg1 O5 82.96(14) 3_565 4_565 ? 
O6 Hg1 O5 72.01(14) . 4_565 ? 
O6 Hg1 O5 95.23(13) 3_665 4_565 ? 
O3 Hg1 O5 154.56(13) . 4_565 ? 
O1 Hg1 O5 60.10(13) 3_565 4_565 ? 
O2 Hg1 O2 75.35(16) 3_565 . ? 
O6 Hg1 O2 140.08(14) . . ? 
O6 Hg1 O2 87.18(14) 3_665 . ? 
O3 Hg1 O2 57.15(13) . . ? 
O1 Hg1 O2 85.21(13) 3_565 . ? 
O5 Hg1 O2 144.66(12) 4_565 . ? 
O2 Hg1 O5 90.10(13) 3_565 . ? 
O6 Hg1 O5 56.55(13) . . ? 
O6 Hg1 O5 124.63(13) 3_665 . ? 
O3 Hg1 O5 72.80(13) . . ? 
O1 Hg1 O5 135.13(12) 3_565 . ? 
O5 Hg1 O5 81.78(5) 4_565 . ? 
O2 Hg1 O5 125.11(11) . . ? 
O2 Hg1 Se1 31.34(11) 3_565 3_565 ? 
O6 Hg1 Se1 139.25(11) . 3_565 ? 
O6 Hg1 Se1 116.29(10) 3_665 3_565 ? 
O3 Hg1 Se1 122.07(10) . 3_565 ? 
O1 Hg1 Se1 32.94(9) 3_565 3_565 ? 
O5 Hg1 Se1 67.37(9) 4_565 3_565 ? 
O2 Hg1 Se1 79.95(9) . 3_565 ? 
O5 Hg1 Se1 113.15(8) . 3_565 ? 
O4 Cu1 O1 164.93(18) . 3_566 ? 
O4 Cu1 O3 93.36(17) . . ? 
O1 Cu1 O3 92.54(17) 3_566 . ? 
O4 Cu1 O5 92.60(17) . 4_566 ? 
O1 Cu1 O5 87.21(17) 3_566 4_566 ? 
O3 Cu1 O5 157.40(18) . 4_566 ? 
O4 Cu1 O4 80.30(16) . 3_666 ? 
O1 Cu1 O4 85.97(16) 3_566 3_666 ? 
O3 Cu1 O4 88.89(16) . 3_666 ? 
O5 Cu1 O4 113.60(17) 4_566 3_666 ? 
O2 Se1 O1 98.8(2) . . ? 
O2 Se1 O3 99.1(2) . . ? 
O1 Se1 O3 100.7(2) . . ? 
O2 Se1 Hg1 42.95(15) . 3_565 ? 
O1 Se1 Hg1 55.98(15) . 3_565 ? 
O3 Se1 Hg1 107.86(14) . 3_565 ? 
O4 Se2 O5 100.99(19) . . ? 
O4 Se2 O6 101.2(2) . . ? 
O5 Se2 O6 98.4(2) . . ? 
Se1 O1 Cu1 119.7(2) . 3_566 ? 
Se1 O1 Hg1 91.08(17) . 3_565 ? 
Cu1 O1 Hg1 102.60(18) 3_566 3_565 ? 
Se1 O2 Hg1 105.7(2) . 3_565 ? 
Se1 O2 Hg1 90.48(17) . . ? 
Hg1 O2 Hg1 104.65(15) 3_565 . ? 
Se1 O3 Cu1 117.3(2) . . ? 
Se1 O3 Hg1 113.3(2) . . ? 
Cu1 O3 Hg1 129.44(19) . . ? 
Se2 O4 Cu1 125.7(2) . . ? 
Se2 O4 Cu1 127.2(2) . 3_666 ? 
Cu1 O4 Cu1 99.70(16) . 3_666 ? 
Se2 O5 Cu1 119.5(2) . 4_565 ? 
Se2 O5 Hg1 85.82(15) . . ? 
Cu1 O5 Hg1 97.33(16) 4_565 . ? 
Se2 O6 Hg1 111.7(2) . . ? 
Se2 O6 Hg1 126.8(2) . 3_665 ? 
Hg1 O6 Hg1 110.11(17) . 3_665 ? 
 
_diffrn_measured_fraction_theta_max    0.981 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   0.981 
_refine_diff_density_max    1.119 
_refine_diff_density_min   -1.525 
_refine_diff_density_rms    0.265 
 
 


#===end 

 
data_Hg2Cu3(Te3O8)2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Cu3 Hg2 O16 Te6' 
_chemical_formula_weight          1613.40 
 
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' 
 'Te'  'Te'  -0.5308   1.6751 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cu'  'Cu'   0.3201   1.2651 
 '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            tetragonal 
_symmetry_space_group_name_H-M    P42(1)2 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z' 
 '-y+1/2, x+1/2, z' 
 'y+1/2, -x+1/2, z' 
 '-x+1/2, y+1/2, -z' 
 'x+1/2, -y+1/2, -z' 
 'y, x, -z' 
 '-y, -x, -z' 
 
_cell_length_a                    8.7073(6) 
_cell_length_b                    8.7073(6) 
_cell_length_c                    11.2931(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      856.21(14) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used           3083
_cell_measurement_theta_min             2.9541
_cell_measurement_theta_max             27.4855 
 
_exptl_crystal_description        brick
_exptl_crystal_colour             dark 
_exptl_crystal_size_max           0.32 
_exptl_crystal_size_mid           0.18 
_exptl_crystal_size_min           0.14 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     6.258 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1374 
_exptl_absorpt_coefficient_mu     31.632 
_exptl_absorpt_correction_type          'Multi-scan'
_exptl_absorpt_correction_T_max         1.0000
_exptl_absorpt_correction_T_min         0.7486
_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   'Saturn724 (2x2 bin mode)' 
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         <1.0% 
_diffrn_reflns_number             7291 
_diffrn_reflns_av_R_equivalents   0.0936 
_diffrn_reflns_av_sigmaI/netI     0.0616 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.95 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              991 
_reflns_number_gt                 910 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection              'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement              'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction               'CrystalClear (Rigaku Inc., 2007)'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0194P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.025(16) 
_refine_ls_number_reflns          991 
_refine_ls_number_parameters      65 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.0346 
_refine_ls_R_factor_gt            0.0307 
_refine_ls_wR_factor_ref          0.0743 
_refine_ls_wR_factor_gt           0.0730 
_refine_ls_goodness_of_fit_ref    1.039 
_refine_ls_restrained_S_all       1.037 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Hg1 Hg 0.10398(5) 0.10398(5) 0.5000 0.0198(2) Uani 1 2 d S . . 
Cu1 Cu 0.5000 0.0000 0.3234(3) 0.0084(6) Uani 1 4 d S . . 
Cu2 Cu 0.0000 0.5000 0.3952(3) 0.0090(6) Uani 1 4 d S . . 
Cu3 Cu 0.5000 0.0000 0.0534(3) 0.0095(6) Uani 1 4 d S . . 
Te1 Te 0.28201(10) 0.29727(10) 0.26971(7) 0.01013(19) Uani 1 1 d . . . 
Te2 Te 0.17456(8) 0.17456(8) 0.0000 0.0105(2) Uani 1 2 d S . . 
O1 O 0.3002(10) 0.0949(10) 0.3218(9) 0.014(2) Uani 1 1 d . . . 
O2 O 0.1128(10) 0.2606(10) 0.1687(9) 0.015(2) Uani 1 1 d U . . 
O3 O 0.1510(11) 0.3399(11) 0.3996(8) 0.0146(19) Uani 1 1 d . . . 
O4 O 0.3759(10) 0.1821(10) 0.0625(8) 0.013(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 0.0198(3) 0.0198(3) 0.0197(4) -0.0007(4) 0.0007(4) -0.0086(3) 
Cu1 0.0085(9) 0.0085(9) 0.0082(15) 0.000 0.000 0.000 
Cu2 0.0088(10) 0.0088(10) 0.0092(16) 0.000 0.000 0.000 
Cu3 0.0100(10) 0.0100(10) 0.0085(15) 0.000 0.000 0.000 
Te1 0.0090(5) 0.0097(5) 0.0117(4) 0.0012(3) 0.0007(3) 0.0010(3) 
Te2 0.0105(3) 0.0105(3) 0.0104(5) 0.0006(5) -0.0006(5) -0.0003(4) 
O1 0.010(5) 0.007(4) 0.025(5) -0.002(4) -0.001(4) -0.002(3) 
O2 0.011(3) 0.019(3) 0.014(3) -0.001(3) -0.001(2) 0.000(2) 
O3 0.013(5) 0.019(5) 0.012(5) -0.003(4) 0.004(4) 0.007(4) 
O4 0.013(5) 0.011(5) 0.015(5) -0.001(4) -0.007(4) 0.003(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 O3 2.382(10) 7_556 ? 
Hg1 O3 2.382(10) . ? 
Hg1 Hg1 2.5609(13) 2 ? 
Hg1 O1 2.641(10) 7_556 ? 
Hg1 O1 2.641(10) . ? 
Cu1 O1 1.926(9) 4 ? 
Cu1 O1 1.926(8) 3_545 ? 
Cu1 O1 1.926(8) . ? 
Cu1 O1 1.926(8) 2_655 ? 
Cu1 Cu3 3.050(5) . ? 
Cu2 O3 1.917(8) 3 ? 
Cu2 O3 1.917(8) 4_455 ? 
Cu2 O3 1.917(8) . ? 
Cu2 O3 1.917(8) 2_565 ? 
Cu3 O4 1.922(9) 3_545 ? 
Cu3 O4 1.922(9) 4 ? 
Cu3 O4 1.922(9) 2_655 ? 
Cu3 O4 1.922(9) . ? 
Te1 O1 1.865(9) . ? 
Te1 O2 1.891(9) . ? 
Te1 O3 1.895(8) . ? 
Te2 O4 1.891(8) . ? 
Te2 O4 1.891(8) 7 ? 
Te2 O2 2.117(10) . ? 
Te2 O2 2.117(10) 7 ? 
 
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 
O3 Hg1 O3 86.0(5) 7_556 . ? 
O3 Hg1 Hg1 137.0(2) 7_556 2 ? 
O3 Hg1 Hg1 137.0(2) . 2 ? 
O3 Hg1 O1 63.4(3) 7_556 7_556 ? 
O3 Hg1 O1 79.1(3) . 7_556 ? 
Hg1 Hg1 O1 115.85(19) 2 7_556 ? 
O3 Hg1 O1 79.1(3) 7_556 . ? 
O3 Hg1 O1 63.4(3) . . ? 
Hg1 Hg1 O1 115.85(19) 2 . ? 
O1 Hg1 O1 128.3(4) 7_556 . ? 
O1 Cu1 O1 178.9(7) 4 3_545 ? 
O1 Cu1 O1 89.994(7) 4 . ? 
O1 Cu1 O1 89.994(7) 3_545 . ? 
O1 Cu1 O1 89.994(7) 4 2_655 ? 
O1 Cu1 O1 89.994(7) 3_545 2_655 ? 
O1 Cu1 O1 178.9(7) . 2_655 ? 
O1 Cu1 Cu3 89.4(3) 4 . ? 
O1 Cu1 Cu3 89.4(3) 3_545 . ? 
O1 Cu1 Cu3 89.4(3) . . ? 
O1 Cu1 Cu3 89.4(3) 2_655 . ? 
O3 Cu2 O3 177.0(6) 3 4_455 ? 
O3 Cu2 O3 89.962(16) 3 . ? 
O3 Cu2 O3 89.962(15) 4_455 . ? 
O3 Cu2 O3 89.962(15) 3 2_565 ? 
O3 Cu2 O3 89.962(16) 4_455 2_565 ? 
O3 Cu2 O3 177.0(6) . 2_565 ? 
O4 Cu3 O4 173.9(6) 3_545 4 ? 
O4 Cu3 O4 89.84(3) 3_545 2_655 ? 
O4 Cu3 O4 89.84(3) 4 2_655 ? 
O4 Cu3 O4 89.84(3) 3_545 . ? 
O4 Cu3 O4 89.84(3) 4 . ? 
O4 Cu3 O4 173.9(6) 2_655 . ? 
O4 Cu3 Cu1 86.9(3) 3_545 . ? 
O4 Cu3 Cu1 86.9(3) 4 . ? 
O4 Cu3 Cu1 86.9(3) 2_655 . ? 
O4 Cu3 Cu1 86.9(3) . . ? 
O1 Te1 O2 95.6(4) . . ? 
O1 Te1 O3 89.5(4) . . ? 
O2 Te1 O3 91.8(4) . . ? 
O4 Te2 O4 94.3(5) . 7 ? 
O4 Te2 O2 83.5(4) . . ? 
O4 Te2 O2 90.9(4) 7 . ? 
O4 Te2 O2 90.9(4) . 7 ? 
O4 Te2 O2 83.5(4) 7 7 ? 
O2 Te2 O2 171.9(5) . 7 ? 
Te1 O1 Cu1 119.0(5) . . ? 
Te1 O1 Hg1 99.0(4) . . ? 
Cu1 O1 Hg1 126.1(5) . . ? 
Te1 O2 Te2 113.9(4) . . ? 
Te1 O3 Cu2 122.4(5) . . ? 
Te1 O3 Hg1 107.6(4) . . ? 
Cu2 O3 Hg1 121.5(4) . . ? 
Te2 O4 Cu3 118.2(5) . . ? 
 
_diffrn_measured_fraction_theta_max    0.984 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   0.984 
_refine_diff_density_max    2.026 
_refine_diff_density_min   -2.317 
_refine_diff_density_rms    0.387 



#===end 