# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Zhang, Qichun' _publ_author_name 'Qichun Zhang' _publ_contact_author_email qczhang@ntu.edu.sg data_Hg4In2S3Cl8 _database_code_depnum_ccdc_archive 'CCDC 876060' #TrackingRef '- Hg4In2S3Cl8.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Cl8 Hg4 In2 S3' _chemical_formula_weight 1411.78 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cl Cl 0.1484 0.1585 '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' In In -0.7276 1.3100 '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 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 13.510(3) _cell_length_b 7.3400(15) _cell_length_c 18.190(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1803.8(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 block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.199 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2408 _exptl_absorpt_coefficient_mu 37.938 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.00 _exptl_absorpt_correction_T_max 0.00 _exptl_absorpt_process_details 'SADABS(Sheldrick, 1996)' _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 'APEX II CCD detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 14769 _diffrn_reflns_av_R_equivalents 0.0532 _diffrn_reflns_av_sigmaI/netI 0.0398 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 30.58 _reflns_number_total 2706 _reflns_number_gt 2299 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SMART & SAINT' _computing_data_reduction 'Siemens XPERP' _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^)+(0.0849P)^2^+83.5891P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000306(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 2706 _refine_ls_number_parameters 95 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0616 _refine_ls_R_factor_gt 0.0509 _refine_ls_wR_factor_ref 0.1493 _refine_ls_wR_factor_gt 0.1392 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.001 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 Hg2 Hg 0.304770(5) 0.2500 0.593472(4) 0.02563(2) Uani 1 2 d S . . Hg3 Hg 0.109396(4) -0.002864(7) 0.682170(3) 0.02198(1) Uani 1 1 d . . . Hg1 Hg 0.5000 0.0000 0.5000 0.02754(2) Uani 1 2 d S . . In2 In -0.101105(8) -0.2500 0.777265(6) 0.01568(3) Uani 1 2 d S . . In1 In 0.173443(8) -0.2500 0.452660(6) 0.01713(3) Uani 1 2 d S . . S3 S 0.00325(3) -0.2500 0.65799(2) 0.01618(9) Uani 1 2 d S . . S2 S 0.21591(3) 0.2500 0.70475(2) 0.01727(9) Uani 1 2 d S . . S1 S 0.39192(3) 0.2500 0.48028(2) 0.01701(10) Uani 1 2 d S . . Cl3 Cl 0.33976(3) -0.2500 0.41345(3) 0.03346(13) Uani 1 2 d S . . Cl2 Cl 0.07699(3) -0.2500 0.34341(2) 0.02886(12) Uani 1 2 d S . . Cl6 Cl -0.25055(3) -0.2500 0.70810(3) 0.03928(16) Uani 1 2 d S . . Cl1 Cl 0.13364(3) 0.02772(5) 0.508885(19) 0.02775(8) Uani 1 1 d . . . Cl4 Cl -0.02158(3) 0.01766(4) 0.824998(16) 0.02681(8) Uani 1 1 d . . . Cl5 Cl -0.20479(5) -0.2500 0.89354(4) 0.0560(2) Uani 1 2 d S . . 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 Hg2 0.01979(3) 0.03789(4) 0.01921(3) 0.000 0.01214(2) 0.000 Hg3 0.02235(2) 0.02280(2) 0.02077(2) 0.00164(2) 0.00683(2) -0.00459(2) Hg1 0.03061(3) 0.02727(3) 0.02472(3) -0.00245(3) 0.00648(3) 0.00853(3) In2 0.01412(4) 0.02651(5) 0.00642(4) 0.000 0.00364(4) 0.000 In1 0.01418(4) 0.02419(5) 0.01301(5) 0.000 -0.00190(4) 0.000 S3 0.01586(15) 0.02350(18) 0.00919(15) 0.000 0.00240(13) 0.000 S2 0.01570(15) 0.02288(18) 0.01324(16) 0.000 0.00330(14) 0.000 S1 0.01833(16) 0.02880(19) 0.00389(15) 0.000 0.00169(13) 0.000 Cl3 0.01559(16) 0.0544(3) 0.0304(2) 0.000 0.00504(17) 0.000 Cl2 0.02486(18) 0.0454(2) 0.01632(18) 0.000 -0.01137(15) 0.000 Cl6 0.01591(17) 0.0777(4) 0.0242(2) 0.000 -0.00288(17) 0.000 Cl1 0.03266(15) 0.02783(14) 0.02277(14) -0.00512(12) -0.00031(13) 0.00066(13) Cl4 0.04238(17) 0.02852(14) 0.00952(11) -0.00620(10) -0.00051(12) -0.00480(13) Cl5 0.0459(3) 0.0872(5) 0.0349(3) 0.000 0.0214(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 Hg2 S2 2.3534(6) . ? Hg2 S1 2.3717(5) . ? Hg3 S3 2.3538(4) . ? Hg3 S2 2.3842(4) . ? Hg1 S1 2.3724(4) 5_656 ? Hg1 S1 2.3724(4) . ? In2 Cl6 2.3789(6) . ? In2 Cl4 2.4017(5) . ? In2 Cl4 2.4017(5) 7 ? In2 Cl5 2.5368(8) . ? In2 S3 2.5874(6) . ? In1 Cl1 2.3432(5) . ? In1 Cl1 2.3432(5) 7 ? In1 Cl3 2.3574(6) . ? In1 Cl2 2.3764(6) . ? S3 Hg3 2.3538(4) 7 ? S2 Hg3 2.3842(4) 7_565 ? S1 Hg1 2.3724(4) 3_656 ? 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 S2 Hg2 S1 179.092(14) . . ? S3 Hg3 S2 178.998(13) . . ? S1 Hg1 S1 180.000(18) 5_656 . ? Cl6 In2 Cl4 124.810(11) . . ? Cl6 In2 Cl4 124.810(11) . 7 ? Cl4 In2 Cl4 109.78(2) . 7 ? Cl6 In2 Cl5 88.41(2) . . ? Cl4 In2 Cl5 86.883(15) . . ? Cl4 In2 Cl5 86.883(15) 7 . ? Cl6 In2 S3 91.09(2) . . ? Cl4 In2 S3 93.405(13) . . ? Cl4 In2 S3 93.405(13) 7 . ? Cl5 In2 S3 179.498(18) . . ? Cl1 In1 Cl1 120.91(2) . 7 ? Cl1 In1 Cl3 110.535(11) . . ? Cl1 In1 Cl3 110.535(11) 7 . ? Cl1 In1 Cl2 103.837(13) . . ? Cl1 In1 Cl2 103.837(13) 7 . ? Cl3 In1 Cl2 105.64(2) . . ? Hg3 S3 Hg3 100.82(2) . 7 ? Hg3 S3 In2 100.094(14) . . ? Hg3 S3 In2 100.094(14) 7 . ? Hg2 S2 Hg3 99.190(15) . . ? Hg2 S2 Hg3 99.190(15) . 7_565 ? Hg3 S2 Hg3 102.24(2) . 7_565 ? Hg2 S1 Hg1 100.039(14) . 3_656 ? Hg2 S1 Hg1 100.039(14) . . ? Hg1 S1 Hg1 101.34(2) 3_656 . ? _diffrn_measured_fraction_theta_max 0.912 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 5.610 _refine_diff_density_min -4.240 _refine_diff_density_rms 0.624 # Attachment '- Hg4In2Se3Cl8.CIF' data_Hg4In2Se3Cl8 _database_code_depnum_ccdc_archive 'CCDC 876061' #TrackingRef '- Hg4In2Se3Cl8.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Cl8 Hg4 In2 Se3' _chemical_formula_weight 1552.48 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cl Cl 0.1484 0.1585 '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' In In -0.7276 1.3100 '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 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 13.7113(11) _cell_length_b 7.4616(6) _cell_length_c 18.4305(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1885.6(3) _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 block _exptl_crystal_colour grey _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.469 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2624 _exptl_absorpt_coefficient_mu 41.751 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.00 _exptl_absorpt_correction_T_max 0.00 _exptl_absorpt_process_details 'SADABS(Sheldrick, 1996)' _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 'APEX II CCD detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 14265 _diffrn_reflns_av_R_equivalents 0.0619 _diffrn_reflns_av_sigmaI/netI 0.0362 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.95 _diffrn_reflns_theta_max 27.46 _reflns_number_total 2316 _reflns_number_gt 2066 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SMART & SAINT' _computing_data_reduction 'Siemens XPERP' _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^)+(0.0408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00203(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 2316 _refine_ls_number_parameters 95 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0415 _refine_ls_R_factor_gt 0.0356 _refine_ls_wR_factor_ref 0.0805 _refine_ls_wR_factor_gt 0.0776 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.059 _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 Hg2 Hg 0.69574(3) 0.2500 0.40559(3) 0.03321(16) Uani 1 2 d S . . Hg3 Hg 0.89319(2) -0.00299(4) 0.31743(2) 0.02840(13) Uani 1 1 d . . . Hg1 Hg 0.5000 0.0000 0.5000 0.03703(16) Uani 1 2 d S . . In2 In 1.10380(5) -0.2500 0.22047(4) 0.01868(19) Uani 1 2 d S . . In1 In 1.17533(5) 0.2500 0.45333(4) 0.02111(19) Uani 1 2 d S . . Se1 Se 0.61409(8) 0.2500 0.52609(6) 0.0231(3) Uani 1 2 d S . . Se2 Se 0.78128(8) 0.2500 0.28718(6) 0.0210(2) Uani 1 2 d S . . Se3 Se 1.00540(8) -0.2500 0.34808(6) 0.0196(2) Uani 1 2 d S . . Cl3 Cl 1.3389(2) 0.2500 0.41211(18) 0.0348(7) Uani 1 2 d S . . Cl2 Cl 1.0790(2) 0.2500 0.34553(17) 0.0330(7) Uani 1 2 d S . . Cl6 Cl 1.2547(2) -0.2500 0.28760(19) 0.0398(8) Uani 1 2 d S . . Cl1 Cl 1.13522(17) -0.0251(3) 0.50790(12) 0.0294(5) Uani 1 1 d . . . Cl4 Cl 1.02354(17) 0.0172(3) 0.17547(11) 0.0288(5) Uani 1 1 d . . . Cl5 Cl 1.2014(3) -0.2500 0.1041(2) 0.0629(13) Uani 1 2 d S . . 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 Hg2 0.0310(3) 0.0420(3) 0.0266(3) 0.000 0.0141(2) 0.000 Hg3 0.0330(2) 0.0227(2) 0.0296(2) -0.00194(14) 0.00663(13) 0.00635(13) Hg1 0.0440(3) 0.0294(3) 0.0377(3) 0.0040(2) 0.0051(2) -0.0121(2) In2 0.0222(4) 0.0224(4) 0.0115(4) 0.000 0.0032(3) 0.000 In1 0.0229(4) 0.0214(4) 0.0191(4) 0.000 -0.0008(3) 0.000 Se1 0.0274(6) 0.0281(6) 0.0139(6) 0.000 -0.0006(4) 0.000 Se2 0.0240(5) 0.0241(6) 0.0150(6) 0.000 0.0001(4) 0.000 Se3 0.0246(5) 0.0232(6) 0.0111(5) 0.000 0.0024(4) 0.000 Cl3 0.0254(14) 0.0497(19) 0.0292(18) 0.000 0.0050(11) 0.000 Cl2 0.0341(15) 0.0389(18) 0.0259(17) 0.000 -0.0120(12) 0.000 Cl6 0.0234(14) 0.064(2) 0.0323(19) 0.000 -0.0026(12) 0.000 Cl1 0.0378(11) 0.0258(10) 0.0247(11) 0.0041(9) -0.0036(9) -0.0031(9) Cl4 0.0455(13) 0.0249(11) 0.0160(11) 0.0062(8) -0.0020(9) 0.0048(9) Cl5 0.054(2) 0.103(4) 0.032(2) 0.000 0.0289(17) 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 Hg2 Se2 2.4776(12) . ? Hg2 Se1 2.4869(12) . ? Hg3 Se3 2.4664(8) . ? Hg3 Se2 2.4958(8) . ? Hg1 Se1 2.4816(7) 5_656 ? Hg1 Se1 2.4816(7) . ? In2 Cl6 2.410(3) . ? In2 Cl4 2.423(2) 7 ? In2 Cl4 2.423(2) . ? In2 Cl5 2.528(3) . ? In2 Se3 2.7114(13) . ? In1 Cl1 2.351(2) 7_565 ? In1 Cl1 2.351(2) . ? In1 Cl3 2.368(3) . ? In1 Cl2 2.386(3) . ? Se1 Hg1 2.4816(7) 3_656 ? Se2 Hg3 2.4958(8) 7_565 ? Se3 Hg3 2.4664(8) 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 Se2 Hg2 Se1 178.50(4) . . ? Se3 Hg3 Se2 179.20(3) . . ? Se1 Hg1 Se1 180.0 5_656 . ? Cl6 In2 Cl4 124.43(6) . 7 ? Cl6 In2 Cl4 124.43(6) . . ? Cl4 In2 Cl4 110.69(11) 7 . ? Cl6 In2 Cl5 88.93(13) . . ? Cl4 In2 Cl5 87.13(8) 7 . ? Cl4 In2 Cl5 87.13(8) . . ? Cl6 In2 Se3 88.96(9) . . ? Cl4 In2 Se3 94.06(6) 7 . ? Cl4 In2 Se3 94.06(6) . . ? Cl5 In2 Se3 177.88(11) . . ? Cl1 In1 Cl1 121.65(12) 7_565 . ? Cl1 In1 Cl3 111.02(7) 7_565 . ? Cl1 In1 Cl3 111.02(7) . . ? Cl1 In1 Cl2 103.10(7) 7_565 . ? Cl1 In1 Cl2 103.10(7) . . ? Cl3 In1 Cl2 104.92(12) . . ? Hg1 Se1 Hg1 97.48(4) . 3_656 ? Hg1 Se1 Hg2 96.36(3) . . ? Hg1 Se1 Hg2 96.36(3) 3_656 . ? Hg2 Se2 Hg3 95.41(3) . 7_565 ? Hg2 Se2 Hg3 95.41(3) . . ? Hg3 Se2 Hg3 98.29(4) 7_565 . ? Hg3 Se3 Hg3 96.71(4) 7 . ? Hg3 Se3 In2 96.41(3) 7 . ? Hg3 Se3 In2 96.41(3) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.885 _refine_diff_density_min -2.119 _refine_diff_density_rms 0.352 # Attachment '- Hg4In2Te3Cl8.CIF' data_Hg4In2Te3Cl8 _database_code_depnum_ccdc_archive 'CCDC 876062' #TrackingRef '- Hg4In2Te3Cl8.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Cl8 Hg4 In2 Te3' _chemical_formula_weight 1698.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 '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' Hg Hg -2.3894 9.2266 '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 15.057(3) _cell_length_b 7.6745(15) _cell_length_c 18.879(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2181.6(8) _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 block _exptl_crystal_colour chocolate _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.171 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2840 _exptl_absorpt_coefficient_mu 35.014 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.00 _exptl_absorpt_correction_T_max 0.00 _exptl_absorpt_process_details 'SADABS(Sheldrick, 1996)' _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 'APEX II CCD detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 19377 _diffrn_reflns_av_R_equivalents 0.1073 _diffrn_reflns_av_sigmaI/netI 0.0973 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 27.46 _reflns_number_total 2497 _reflns_number_gt 2151 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SMART & SAINT' _computing_data_reduction 'Siemens XPERP' _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^)+(0.0214P)^2^+14.2302P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00266(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 2497 _refine_ls_number_parameters 95 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0426 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_ref 0.0776 _refine_ls_wR_factor_gt 0.0750 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _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 Hg2 Hg 0.30479(4) 0.2500 0.40419(3) 0.04740(19) Uani 1 2 d S . . Hg3 Hg 0.10328(3) -0.00325(4) 0.31680(2) 0.03940(15) Uani 1 1 d . . . Hg1 Hg 0.5000 0.0000 0.5000 0.0597(2) Uani 1 2 d S . . Te2 Te 0.22134(5) 0.2500 0.27930(4) 0.0280(2) Uani 1 2 d S . . Te1 Te 0.37901(5) 0.2500 0.53270(4) 0.0319(2) Uani 1 2 d S . . Te3 Te -0.01637(5) -0.2500 0.35391(4) 0.02551(19) Uani 1 2 d S . . In2 In -0.10628(5) -0.2500 0.21576(4) 0.0236(2) Uani 1 2 d S . . In1 In -0.17790(5) 0.2500 0.45465(5) 0.0267(2) Uani 1 2 d S . . Cl2 Cl -0.3364(2) 0.2500 0.41238(19) 0.0414(8) Uani 1 2 d S . . Cl4 Cl -0.02617(17) 0.0148(3) 0.17644(12) 0.0366(5) Uani 1 1 d . . . Cl1 Cl -0.13889(17) -0.0173(3) 0.50874(13) 0.0372(5) Uani 1 1 d . . . Cl3 Cl -0.0803(2) 0.2500 0.35131(18) 0.0393(8) Uani 1 2 d S . . Cl5 Cl -0.1954(3) -0.2500 0.1011(2) 0.0813(16) Uani 1 2 d S . . Cl6 Cl -0.2573(2) -0.2500 0.2786(2) 0.0436(8) Uani 1 2 d S . . 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 Hg2 0.0444(3) 0.0628(4) 0.0349(4) 0.000 -0.0183(3) 0.000 Hg3 0.0483(3) 0.0294(2) 0.0405(3) -0.00184(15) -0.00657(17) -0.01117(16) Hg1 0.0695(4) 0.0460(4) 0.0635(5) 0.0118(3) 0.0017(3) 0.0258(3) Te2 0.0337(4) 0.0304(4) 0.0198(4) 0.000 0.0001(3) 0.000 Te1 0.0384(4) 0.0373(4) 0.0198(4) 0.000 0.0010(3) 0.000 Te3 0.0319(4) 0.0305(4) 0.0141(4) 0.000 -0.0010(3) 0.000 In2 0.0284(4) 0.0259(4) 0.0165(4) 0.000 -0.0042(3) 0.000 In1 0.0297(4) 0.0263(4) 0.0242(5) 0.000 -0.0003(3) 0.000 Cl2 0.0316(16) 0.058(2) 0.0350(19) 0.000 -0.0057(13) 0.000 Cl4 0.0557(14) 0.0292(10) 0.0249(12) 0.0081(8) 0.0011(10) -0.0045(10) Cl1 0.0525(13) 0.0288(10) 0.0303(13) 0.0047(9) 0.0018(10) 0.0017(10) Cl3 0.0415(17) 0.0428(17) 0.0337(19) 0.000 0.0097(14) 0.000 Cl5 0.085(3) 0.122(4) 0.037(2) 0.000 -0.037(2) 0.000 Cl6 0.0276(15) 0.055(2) 0.048(2) 0.000 0.0002(14) 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 Hg2 Te1 2.6711(11) . ? Hg2 Te2 2.6717(11) . ? Hg3 Te3 2.7061(7) . ? Hg3 Te2 2.7274(7) . ? Hg1 Te1 2.7168(7) . ? Hg1 Te1 2.7168(7) 5_656 ? Te2 Hg3 2.7274(7) 7_565 ? Te1 Hg1 2.7168(7) 3_656 ? Te3 Hg3 2.7061(7) 7 ? Te3 In2 2.9386(12) . ? In2 Cl4 2.477(2) . ? In2 Cl4 2.477(2) 7 ? In2 Cl5 2.547(4) . ? In2 Cl6 2.565(3) . ? In1 Cl1 2.365(2) 7_565 ? In1 Cl1 2.365(2) . ? In1 Cl3 2.442(3) . ? In1 Cl2 2.517(3) . ? 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 Te1 Hg2 Te2 176.68(3) . . ? Te3 Hg3 Te2 178.91(2) . . ? Te1 Hg1 Te1 180.00(3) . 5_656 ? Hg2 Te2 Hg3 94.44(3) . . ? Hg2 Te2 Hg3 94.44(3) . 7_565 ? Hg3 Te2 Hg3 90.89(3) . 7_565 ? Hg2 Te1 Hg1 94.26(2) . 3_656 ? Hg2 Te1 Hg1 94.26(2) . . ? Hg1 Te1 Hg1 89.85(3) 3_656 . ? Hg3 Te3 Hg3 88.82(3) 7 . ? Hg3 Te3 In2 94.41(3) 7 . ? Hg3 Te3 In2 94.41(3) . . ? Cl4 In2 Cl4 110.25(12) . 7 ? Cl4 In2 Cl5 90.11(9) . . ? Cl4 In2 Cl5 90.11(9) 7 . ? Cl4 In2 Cl6 124.78(6) . . ? Cl4 In2 Cl6 124.78(6) 7 . ? Cl5 In2 Cl6 85.74(15) . . ? Cl4 In2 Te3 92.38(6) . . ? Cl4 In2 Te3 92.38(6) 7 . ? Cl5 In2 Te3 175.64(13) . . ? Cl6 In2 Te3 89.89(9) . . ? Cl1 In1 Cl1 120.26(12) 7_565 . ? Cl1 In1 Cl3 101.27(8) 7_565 . ? Cl1 In1 Cl3 101.27(7) . . ? Cl1 In1 Cl2 111.86(7) 7_565 . ? Cl1 In1 Cl2 111.86(7) . . ? Cl3 In1 Cl2 108.50(12) . . ? _diffrn_measured_fraction_theta_max 0.931 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.630 _refine_diff_density_min -1.136 _refine_diff_density_rms 0.302