# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Jiang-Gao Mao.' 'Chun-Li Hu.' 'Ting Hu.' 'Fang Kong.' 'Yong Zhou.' _publ_contact_author_name 'Jiang-Gao Mao' _publ_contact_author_email MJG@FJIRSM.AC.CN _publ_section_title ; Explorations of New Phases in the GaIII/InIII-MoVI-SeIV/TeIV-O Systems ; # Attachment 'kf-dalton-cif.CIF' data_Ga2MoSe2O10 _database_code_depnum_ccdc_archive 'CCDC 721418' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ga2 Mo O10 Se2' _chemical_formula_weight 553.30 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' Ga Ga 0.2307 1.6083 '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' Mo Mo -1.6832 0.6857 '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 8.740(4) _cell_length_b 6.013(3) _cell_length_c 15.022(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 789.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.3879 _cell_measurement_theta_max 27.4797 _exptl_crystal_description Prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.1200 _exptl_crystal_size_mid 0.1200 _exptl_crystal_size_min 0.0500 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.655 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1008 _exptl_absorpt_coefficient_mu 17.604 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6008 _exptl_absorpt_correction_T_max 1.0000 _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 Mercury70 _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_% ? _diffrn_reflns_number 5818 _diffrn_reflns_av_R_equivalents 0.0319 _diffrn_reflns_av_sigmaI/netI 0.0202 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.70 _diffrn_reflns_theta_max 27.46 _reflns_number_total 988 _reflns_number_gt 937 _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^)+(0.0222P)^2^+4.3133P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00049(14) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 988 _refine_ls_number_parameters 80 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0232 _refine_ls_R_factor_gt 0.0213 _refine_ls_wR_factor_ref 0.0519 _refine_ls_wR_factor_gt 0.0511 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.080 _refine_ls_shift/su_max 0.006 _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 Ga1 Ga 0.99332(5) -0.00744(7) 0.64675(3) 0.00565(13) Uani 1 1 d . . . Mo1 Mo 0.66114(6) -0.2500 0.66289(3) 0.00922(14) Uani 1 2 d S . . Se1 Se 0.77104(6) 0.2500 0.49160(3) 0.00562(14) Uani 1 2 d S . . Se2 Se 0.80579(6) 0.2500 0.80600(3) 0.00556(14) Uani 1 2 d S . . O1 O 0.8374(3) 0.0282(5) 0.43529(18) 0.0098(6) Uani 1 1 d . . . O2 O 0.9030(4) 0.2500 0.5798(2) 0.0075(8) Uani 1 2 d S . . O3 O 0.6043(4) 0.2500 0.7992(2) 0.0048(7) Uani 1 2 d S . . O4 O 0.8325(3) 0.0289(5) 0.73796(18) 0.0081(6) Uani 1 1 d . . . O5 O 0.5842(4) -0.2500 0.7800(2) 0.0055(7) Uani 1 2 d S . . O6 O 0.8645(4) -0.2500 0.6074(3) 0.0067(8) Uani 1 2 d S . . O7 O 0.5760(3) -0.0283(6) 0.6141(2) 0.0181(7) 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 Ga1 0.0056(2) 0.0038(2) 0.0075(2) -0.00005(16) 0.00033(14) -0.00043(16) Mo1 0.0075(2) 0.0112(3) 0.0090(2) 0.000 0.00122(17) 0.000 Se1 0.0048(3) 0.0060(3) 0.0061(2) 0.000 0.00055(19) 0.000 Se2 0.0048(3) 0.0055(3) 0.0065(2) 0.000 0.00080(19) 0.000 O1 0.0108(14) 0.0085(14) 0.0101(13) -0.0027(11) 0.0037(10) -0.0009(11) O2 0.0076(18) 0.0058(19) 0.0090(18) 0.000 -0.0043(15) 0.000 O3 0.0064(18) 0.0018(18) 0.0063(17) 0.000 0.0016(14) 0.000 O4 0.0086(13) 0.0055(13) 0.0101(13) -0.0013(11) 0.0031(10) 0.0001(11) O5 0.0066(18) 0.0039(18) 0.0059(17) 0.000 0.0016(14) 0.000 O6 0.0086(18) 0.0028(18) 0.0089(18) 0.000 -0.0007(15) 0.000 O7 0.0160(15) 0.0206(18) 0.0178(15) 0.0040(13) 0.0017(12) 0.0048(13) _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 Ga1 O1 1.930(3) 5_756 ? Ga1 O6 1.935(3) . ? Ga1 O4 1.975(3) . ? Ga1 O5 1.992(3) 6_657 ? Ga1 O3 1.999(2) 6_657 ? Ga1 O2 2.008(2) . ? Ga1 Ga1 2.9171(15) 7 ? Mo1 O7 1.694(3) 7 ? Mo1 O7 1.694(3) . ? Mo1 O5 1.884(4) . ? Mo1 O6 1.964(4) . ? Mo1 O4 2.515(3) . ? Mo1 O4 2.515(3) 7 ? Se1 O1 1.682(3) . ? Se1 O1 1.682(3) 7_565 ? Se1 O2 1.757(4) . ? Se2 O4 1.693(3) . ? Se2 O4 1.693(3) 7_565 ? Se2 O3 1.764(4) . ? O1 Ga1 1.930(3) 5_756 ? O2 Ga1 2.008(2) 7_565 ? O3 Ga1 1.999(2) 4_456 ? O3 Ga1 1.999(2) 6_557 ? O5 Ga1 1.992(3) 4_446 ? O5 Ga1 1.992(3) 6_557 ? O6 Ga1 1.935(3) 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 O1 Ga1 O6 101.65(14) 5_756 . ? O1 Ga1 O4 174.83(11) 5_756 . ? O6 Ga1 O4 83.18(14) . . ? O1 Ga1 O5 89.96(14) 5_756 6_657 ? O6 Ga1 O5 81.30(12) . 6_657 ? O4 Ga1 O5 88.97(14) . 6_657 ? O1 Ga1 O3 86.41(14) 5_756 6_657 ? O6 Ga1 O3 171.93(15) . 6_657 ? O4 Ga1 O3 88.74(13) . 6_657 ? O5 Ga1 O3 98.57(11) 6_657 6_657 ? O1 Ga1 O2 91.82(14) 5_756 . ? O6 Ga1 O2 101.50(12) . . ? O4 Ga1 O2 88.97(14) . . ? O5 Ga1 O2 176.30(12) 6_657 . ? O3 Ga1 O2 78.31(12) 6_657 . ? O1 Ga1 Ga1 86.29(9) 5_756 7 ? O6 Ga1 Ga1 41.08(9) . 7 ? O4 Ga1 Ga1 96.35(8) . 7 ? O5 Ga1 Ga1 42.93(8) 6_657 7 ? O3 Ga1 Ga1 140.74(8) 6_657 7 ? O2 Ga1 Ga1 140.45(8) . 7 ? O7 Mo1 O7 103.8(2) 7 . ? O7 Mo1 O5 104.33(12) 7 . ? O7 Mo1 O5 104.33(12) . . ? O7 Mo1 O6 102.37(12) 7 . ? O7 Mo1 O6 102.37(13) . . ? O5 Mo1 O6 136.03(16) . . ? O7 Mo1 O4 168.67(13) 7 . ? O7 Mo1 O4 86.04(13) . . ? O5 Mo1 O4 78.09(11) . . ? O6 Mo1 O4 69.60(10) . . ? O7 Mo1 O4 86.04(13) 7 7 ? O7 Mo1 O4 168.67(13) . 7 ? O5 Mo1 O4 78.09(11) . 7 ? O6 Mo1 O4 69.60(10) . 7 ? O4 Mo1 O4 83.63(13) . 7 ? O1 Se1 O1 104.88(19) . 7_565 ? O1 Se1 O2 98.81(12) . . ? O1 Se1 O2 98.81(12) 7_565 . ? O4 Se2 O4 103.49(19) . 7_565 ? O4 Se2 O3 95.88(12) . . ? O4 Se2 O3 95.88(12) 7_565 . ? Se1 O1 Ga1 129.55(16) . 5_756 ? Se1 O2 Ga1 129.49(8) . 7_565 ? Se1 O2 Ga1 129.49(8) . . ? Ga1 O2 Ga1 100.90(16) 7_565 . ? Se2 O3 Ga1 117.45(13) . 4_456 ? Se2 O3 Ga1 117.45(13) . 6_557 ? Ga1 O3 Ga1 101.47(16) 4_456 6_557 ? Se2 O4 Ga1 127.12(15) . . ? Se2 O4 Mo1 135.42(14) . . ? Ga1 O4 Mo1 92.24(10) . . ? Mo1 O5 Ga1 131.15(9) . 4_446 ? Mo1 O5 Ga1 131.15(9) . 6_557 ? Ga1 O5 Ga1 94.15(15) 4_446 6_557 ? Ga1 O6 Ga1 97.85(17) . 7 ? Ga1 O6 Mo1 113.38(14) . . ? Ga1 O6 Mo1 113.38(14) 7 . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.647 _refine_diff_density_min -1.143 _refine_diff_density_rms 0.171 #===end data_Ga2MoTe2O10 _database_code_depnum_ccdc_archive 'CCDC 721419' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ga2 Mo O10 Te2' _chemical_formula_weight 650.58 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' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 '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' _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 8.751(4) _cell_length_b 6.066(2) _cell_length_c 15.130(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 803.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.6885 _cell_measurement_theta_max 27.4719 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.381 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1152 _exptl_absorpt_coefficient_mu 15.363 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8913 _exptl_absorpt_correction_T_max 1.0000 _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 Saturn70 _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_% ? _diffrn_reflns_number 5899 _diffrn_reflns_av_R_equivalents 0.0210 _diffrn_reflns_av_sigmaI/netI 0.0134 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.56 _diffrn_reflns_theta_max 27.48 _reflns_number_total 987 _reflns_number_gt 952 _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^)+(0.0146P)^2^+0.7007P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 987 _refine_ls_number_parameters 79 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0145 _refine_ls_R_factor_gt 0.0131 _refine_ls_wR_factor_ref 0.0292 _refine_ls_wR_factor_gt 0.0287 _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_restrained_S_all 1.094 _refine_ls_shift/su_max 0.002 _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 Ga1 Ga 0.99203(3) -0.00486(4) 0.646288(18) 0.00703(8) Uani 1 1 d . . . Mo1 Mo 0.67033(3) -0.2500 0.665423(19) 0.00670(8) Uani 1 2 d S . . Te1 Te 0.74302(3) 0.2500 0.490524(14) 0.00640(7) Uani 1 2 d S . . Te2 Te 0.81315(2) 0.2500 0.814617(14) 0.00617(7) Uani 1 2 d S . . O1 O 0.82558(19) 0.0172(3) 0.42546(12) 0.0101(4) Uani 1 1 d . . . O2 O 0.8985(3) 0.2500 0.57688(15) 0.0084(5) Uani 1 2 d S . . O3 O 0.5954(3) 0.2500 0.79744(15) 0.0067(5) Uani 1 2 d S . . O4 O 0.83122(18) 0.0143(3) 0.73386(12) 0.0091(3) Uani 1 1 d . . . O5 O 0.5853(3) -0.2500 0.77716(16) 0.0084(5) Uani 1 2 d S . . O6 O 0.8708(3) -0.2500 0.60334(15) 0.0072(5) Uani 1 2 d S . . O7 O 0.5847(2) -0.0305(3) 0.61366(12) 0.0147(4) 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 Ga1 0.00613(13) 0.00555(15) 0.00942(13) -0.00051(9) 0.00071(9) -0.00064(10) Mo1 0.00513(13) 0.00754(15) 0.00743(14) 0.000 0.00062(10) 0.000 Te1 0.00563(11) 0.00657(12) 0.00701(11) 0.000 0.00057(7) 0.000 Te2 0.00510(11) 0.00586(12) 0.00753(11) 0.000 0.00002(7) 0.000 O1 0.0096(8) 0.0089(8) 0.0119(8) -0.0024(7) 0.0033(7) -0.0009(7) O2 0.0095(11) 0.0054(11) 0.0104(11) 0.000 -0.0019(10) 0.000 O3 0.0052(11) 0.0072(11) 0.0077(11) 0.000 -0.0001(9) 0.000 O4 0.0083(8) 0.0075(8) 0.0116(9) -0.0021(7) 0.0029(6) -0.0006(6) O5 0.0080(11) 0.0064(11) 0.0107(11) 0.000 0.0023(9) 0.000 O6 0.0083(11) 0.0073(12) 0.0061(11) 0.000 -0.0005(9) 0.000 O7 0.0142(9) 0.0154(9) 0.0146(9) 0.0040(7) -0.0005(7) 0.0018(7) _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 Ga1 O1 1.9317(18) 5_756 ? Ga1 O4 1.9362(18) . ? Ga1 O6 1.9387(16) . ? Ga1 O3 1.9833(15) 6_657 ? Ga1 O2 2.0404(16) . ? Ga1 O5 2.0542(17) 6_657 ? Ga1 Ga1 2.9740(13) 7 ? Mo1 O7 1.7170(18) 7 ? Mo1 O7 1.7170(18) . ? Mo1 O5 1.847(2) . ? Mo1 O6 1.990(2) . ? Mo1 O4 2.3715(18) . ? Mo1 O4 2.3715(18) 7 ? Te1 O1 1.8667(17) 7_565 ? Te1 O1 1.8667(17) . ? Te1 O2 1.886(2) . ? Te2 O4 1.8875(18) . ? Te2 O4 1.8875(18) 7_565 ? Te2 O3 1.923(2) . ? O1 Ga1 1.9317(18) 5_756 ? O2 Ga1 2.0404(16) 7_565 ? O3 Ga1 1.9833(15) 4_456 ? O3 Ga1 1.9833(15) 6_557 ? O5 Ga1 2.0542(17) 4_446 ? O5 Ga1 2.0542(17) 6_557 ? O6 Ga1 1.9387(16) 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 O1 Ga1 O4 170.88(7) 5_756 . ? O1 Ga1 O6 103.53(9) 5_756 . ? O4 Ga1 O6 82.97(9) . . ? O1 Ga1 O3 83.95(9) 5_756 6_657 ? O4 Ga1 O3 89.49(9) . 6_657 ? O6 Ga1 O3 172.46(9) . 6_657 ? O1 Ga1 O2 94.12(9) 5_756 . ? O4 Ga1 O2 90.87(9) . . ? O6 Ga1 O2 100.90(8) . . ? O3 Ga1 O2 79.25(8) 6_657 . ? O1 Ga1 O5 87.72(9) 5_756 6_657 ? O4 Ga1 O5 86.93(9) . 6_657 ? O6 Ga1 O5 81.45(8) . 6_657 ? O3 Ga1 O5 98.10(8) 6_657 6_657 ? O2 Ga1 O5 176.57(8) . 6_657 ? O1 Ga1 Ga1 87.77(5) 5_756 7 ? O4 Ga1 Ga1 93.43(5) . 7 ? O6 Ga1 Ga1 39.92(6) . 7 ? O3 Ga1 Ga1 141.21(5) 6_657 7 ? O2 Ga1 Ga1 139.26(5) . 7 ? O5 Ga1 Ga1 43.62(5) 6_657 7 ? O7 Mo1 O7 101.72(13) 7 . ? O7 Mo1 O5 103.99(8) 7 . ? O7 Mo1 O5 103.99(8) . . ? O7 Mo1 O6 99.75(8) 7 . ? O7 Mo1 O6 99.75(8) . . ? O5 Mo1 O6 141.91(10) . . ? O7 Mo1 O4 169.25(7) 7 . ? O7 Mo1 O4 86.21(8) . . ? O5 Mo1 O4 80.76(7) . . ? O6 Mo1 O4 71.50(7) . . ? O7 Mo1 O4 86.21(8) 7 7 ? O7 Mo1 O4 169.25(7) . 7 ? O5 Mo1 O4 80.76(7) . 7 ? O6 Mo1 O4 71.50(7) . 7 ? O4 Mo1 O4 85.05(9) . 7 ? O1 Te1 O1 98.29(11) 7_565 . ? O1 Te1 O2 94.94(7) 7_565 . ? O1 Te1 O2 94.94(7) . . ? O4 Te2 O4 98.50(11) . 7_565 ? O4 Te2 O3 89.74(7) . . ? O4 Te2 O3 89.74(7) 7_565 . ? Te1 O1 Ga1 130.20(9) . 5_756 ? Te1 O2 Ga1 130.24(5) . 7_565 ? Te1 O2 Ga1 130.24(5) . . ? Ga1 O2 Ga1 98.52(10) 7_565 . ? Te2 O3 Ga1 113.20(8) . 4_456 ? Te2 O3 Ga1 113.20(8) . 6_557 ? Ga1 O3 Ga1 102.43(11) 4_456 6_557 ? Te2 O4 Ga1 123.31(9) . . ? Te2 O4 Mo1 138.16(8) . . ? Ga1 O4 Mo1 95.29(7) . . ? Mo1 O5 Ga1 132.55(6) . 4_446 ? Mo1 O5 Ga1 132.55(6) . 6_557 ? Ga1 O5 Ga1 92.75(10) 4_446 6_557 ? Ga1 O6 Ga1 100.17(11) . 7 ? Ga1 O6 Mo1 108.91(8) . . ? Ga1 O6 Mo1 108.91(8) 7 . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.429 _refine_diff_density_min -0.391 _refine_diff_density_rms 0.103 #===end data_In2Mo2Se2O3(H2O) _database_code_depnum_ccdc_archive 'CCDC 721420' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H2 In2 Mo2 O14 Se2' _chemical_formula_weight 805.46 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' H H 0.0000 0.0000 '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' Mo Mo -1.6832 0.6857 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M I2/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 13.669(6) _cell_length_b 5.5673(19) _cell_length_c 15.063(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.909(6) _cell_angle_gamma 90.00 _cell_volume 1146.1(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.9009 _cell_measurement_theta_max 27.4526 _exptl_crystal_description Prism _exptl_crystal_colour White _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.668 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1456 _exptl_absorpt_coefficient_mu 12.542 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6898 _exptl_absorpt_correction_T_max 1.0000 _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 Mercury70 _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 4218 _diffrn_reflns_av_R_equivalents 0.0206 _diffrn_reflns_av_sigmaI/netI 0.0207 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.70 _diffrn_reflns_theta_max 27.47 _reflns_number_total 1309 _reflns_number_gt 1239 _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^)+(0.0266P)^2^+2.0784P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1309 _refine_ls_number_parameters 92 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0232 _refine_ls_R_factor_gt 0.0213 _refine_ls_wR_factor_ref 0.0503 _refine_ls_wR_factor_gt 0.0494 _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_restrained_S_all 1.108 _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 In1 In 0.864947(18) 0.15263(4) 0.270641(17) 0.00827(9) Uani 1 1 d . . . Mo1 Mo 0.69267(2) -0.14094(5) 0.39677(2) 0.00748(10) Uani 1 1 d . . . Se1 Se 0.95015(3) 0.65119(6) 0.38153(3) 0.00903(10) Uani 1 1 d . . . O1 O 0.86046(18) 0.8658(4) 0.36578(18) 0.0105(5) Uani 1 1 d . . . O2 O 0.71267(18) 0.1005(4) 0.31341(18) 0.0102(5) Uani 1 1 d . . . O3 O 0.8849(2) 0.3942(4) 0.37943(19) 0.0136(6) Uani 1 1 d . . . O4 O 0.7500 -0.2854(6) 0.5000 0.0110(7) Uani 1 2 d S . . O5 O 0.7500 0.1799(6) 0.5000 0.0155(8) Uani 1 2 d S . . H5A H 0.7042 0.2662 0.5204 0.019 Uiso 1 1 d R . . O6 O 0.57989(19) -0.0671(5) 0.43232(19) 0.0200(6) Uani 1 1 d . . . O7 O 0.9933(2) 0.6637(5) 0.2776(2) 0.0192(6) Uani 1 1 d . . . O8 O 0.6729(2) -0.3974(5) 0.3348(2) 0.0161(6) 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 In1 0.00675(14) 0.00818(14) 0.00992(15) 0.00119(9) 0.00181(10) -0.00016(9) Mo1 0.00790(16) 0.00702(16) 0.00754(17) 0.00106(11) 0.00099(12) -0.00018(11) Se1 0.00763(18) 0.00751(18) 0.0119(2) 0.00091(13) -0.00083(14) 0.00041(13) O1 0.0082(12) 0.0082(11) 0.0151(14) 0.0033(10) 0.0035(11) 0.0020(9) O2 0.0080(12) 0.0108(12) 0.0117(13) 0.0035(10) -0.0003(10) 0.0008(9) O3 0.0173(14) 0.0087(12) 0.0149(14) -0.0013(10) 0.0044(11) -0.0038(10) O4 0.0131(18) 0.0092(16) 0.0107(19) 0.000 0.0000(14) 0.000 O5 0.021(2) 0.0084(17) 0.017(2) 0.000 0.0002(16) 0.000 O6 0.0155(15) 0.0220(15) 0.0226(17) 0.0033(12) 0.0042(12) 0.0027(11) O7 0.0093(13) 0.0278(16) 0.0206(16) 0.0043(12) 0.0059(12) 0.0028(11) O8 0.0191(14) 0.0111(13) 0.0179(15) -0.0022(11) -0.0053(11) 0.0002(11) _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 In1 O7 2.081(3) 4_645 ? In1 O3 2.134(3) . ? In1 O2 2.139(3) 7_655 ? In1 O1 2.147(3) 1_545 ? In1 O8 2.187(3) 7_645 ? In1 O2 2.208(3) . ? In1 In1 3.3726(13) 7_655 ? Mo1 O6 1.691(3) . ? Mo1 O8 1.725(3) . ? Mo1 O2 1.863(3) . ? Mo1 O4 1.9079(18) . ? Mo1 O1 2.348(3) 1_545 ? Mo1 O5 2.487(3) . ? Se1 O3 1.686(3) . ? Se1 O7 1.683(3) . ? Se1 O1 1.725(2) . ? O1 In1 2.147(3) 1_565 ? O1 Mo1 2.348(3) 1_565 ? O2 In1 2.139(3) 7_655 ? O4 Mo1 1.9079(18) 2_656 ? O5 Mo1 2.487(3) 2_656 ? O7 In1 2.081(3) 4_655 ? O8 In1 2.187(3) 7_645 ? 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 O7 In1 O3 98.14(11) 4_645 . ? O7 In1 O2 103.29(11) 4_645 7_655 ? O3 In1 O2 96.07(11) . 7_655 ? O7 In1 O1 106.97(11) 4_645 1_545 ? O3 In1 O1 87.76(11) . 1_545 ? O2 In1 O1 148.63(10) 7_655 1_545 ? O7 In1 O8 88.63(11) 4_645 7_645 ? O3 In1 O8 173.20(10) . 7_645 ? O2 In1 O8 82.99(11) 7_655 7_645 ? O1 In1 O8 89.59(11) 1_545 7_645 ? O7 In1 O2 173.27(10) 4_645 . ? O3 In1 O2 88.17(10) . . ? O2 In1 O2 78.23(11) 7_655 . ? O1 In1 O2 70.76(9) 1_545 . ? O8 In1 O2 85.04(10) 7_645 . ? O7 In1 In1 142.74(9) 4_645 7_655 ? O3 In1 In1 92.64(8) . 7_655 ? O2 In1 In1 39.85(7) 7_655 7_655 ? O1 In1 In1 109.01(7) 1_545 7_655 ? O8 In1 In1 82.30(7) 7_645 7_655 ? O2 In1 In1 38.38(7) . 7_655 ? O6 Mo1 O8 103.70(14) . . ? O6 Mo1 O2 100.50(13) . . ? O8 Mo1 O2 104.86(13) . . ? O6 Mo1 O4 102.07(11) . . ? O8 Mo1 O4 98.67(14) . . ? O2 Mo1 O4 142.27(11) . . ? O6 Mo1 O1 163.23(12) . 1_545 ? O8 Mo1 O1 92.92(11) . 1_545 ? O2 Mo1 O1 72.56(10) . 1_545 ? O4 Mo1 O1 77.23(7) . 1_545 ? O6 Mo1 O5 84.67(11) . . ? O8 Mo1 O5 167.99(11) . . ? O2 Mo1 O5 81.66(11) . . ? O4 Mo1 O5 70.84(12) . . ? O1 Mo1 O5 79.27(7) 1_545 . ? O3 Se1 O7 102.18(14) . . ? O3 Se1 O1 102.14(13) . . ? O7 Se1 O1 95.87(13) . . ? Se1 O1 In1 125.38(13) . 1_565 ? Se1 O1 Mo1 130.97(13) . 1_565 ? In1 O1 Mo1 100.54(10) 1_565 1_565 ? Mo1 O2 In1 141.82(13) . 7_655 ? Mo1 O2 In1 116.15(12) . . ? In1 O2 In1 101.77(11) 7_655 . ? Se1 O3 In1 127.60(15) . . ? Mo1 O4 Mo1 130.14(19) 2_656 . ? Mo1 O5 Mo1 88.17(12) . 2_656 ? Se1 O7 In1 131.75(17) . 4_655 ? Mo1 O8 In1 164.56(17) . 7_645 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.027 _refine_diff_density_min -0.859 _refine_diff_density_rms 0.175 #===end data_In2MoTe2O10 _database_code_depnum_ccdc_archive 'CCDC 721421' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'In2 Mo O10 Te2' _chemical_formula_weight 740.78 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' Mo Mo -1.6832 0.6857 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.002(10) _cell_length_b 5.380(4) _cell_length_c 12.719(10) _cell_angle_alpha 90.00 _cell_angle_beta 93.894(13) _cell_angle_gamma 90.00 _cell_volume 819.3(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.2107 _cell_measurement_theta_max 27.4797 _exptl_crystal_description needle _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.006 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1296 _exptl_absorpt_coefficient_mu 14.112 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8514 _exptl_absorpt_correction_T_max 1.0000 _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 Saturn70 _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_% ? _diffrn_reflns_number 6052 _diffrn_reflns_av_R_equivalents 0.0535 _diffrn_reflns_av_sigmaI/netI 0.0543 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.21 _diffrn_reflns_theta_max 27.47 _reflns_number_total 1860 _reflns_number_gt 1507 _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^)+(0.0117P)^2^+7.2742P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00007(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1860 _refine_ls_number_parameters 137 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0651 _refine_ls_R_factor_gt 0.0469 _refine_ls_wR_factor_ref 0.0689 _refine_ls_wR_factor_gt 0.0631 _refine_ls_goodness_of_fit_ref 1.132 _refine_ls_restrained_S_all 1.132 _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 In1 In 0.65596(6) 0.20618(14) 0.68503(5) 0.01072(19) Uani 1 1 d . . . In2 In 0.44325(6) 0.73532(14) 0.62585(5) 0.01061(19) Uani 1 1 d . . . Mo1 Mo 0.93771(8) 0.22887(18) 0.60713(7) 0.0126(2) Uani 1 1 d . . . Te1 Te 0.72063(6) 0.69396(13) 0.53698(5) 0.00993(18) Uani 1 1 d . . . Te2 Te 0.37353(6) 0.25780(13) 0.76106(5) 0.01044(18) Uani 1 1 d . . . O1 O 0.7572(6) 0.5474(13) 0.6749(6) 0.0119(16) Uani 1 1 d . . . O2 O 0.6225(6) 0.4063(13) 0.5207(5) 0.0125(16) Uani 1 1 d . . . O3 O 0.5994(6) 0.8927(13) 0.5865(6) 0.0151(17) Uani 1 1 d . . . O4 O 0.5114(6) 0.4130(13) 0.7158(5) 0.0102(16) Uani 1 1 d . . . O5 O 0.3560(7) 0.0717(13) 0.6331(6) 0.0155(17) Uani 1 1 d . . . O6 O 0.3060(6) 0.5476(13) 0.7001(6) 0.0177(18) Uani 1 1 d . . . O7 O 1.0583(8) 0.0731(15) 0.5836(6) 0.029(2) Uani 1 1 d . . . O8 O 0.8133(6) 0.0288(14) 0.6261(6) 0.0177(18) Uani 1 1 d . . . O9 O 0.8938(8) 0.4186(15) 0.5030(7) 0.029(2) Uani 1 1 d . . . O10 O 0.9775(7) 0.4245(14) 0.7209(6) 0.023(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 In1 0.0089(4) 0.0108(4) 0.0125(4) -0.0002(3) 0.0007(3) 0.0016(3) In2 0.0093(4) 0.0104(4) 0.0122(4) -0.0009(3) 0.0010(3) -0.0008(3) Mo1 0.0111(5) 0.0136(5) 0.0128(4) -0.0003(4) -0.0010(4) -0.0021(4) Te1 0.0093(4) 0.0106(4) 0.0100(3) -0.0002(3) 0.0015(2) 0.0007(3) Te2 0.0099(3) 0.0116(4) 0.0099(3) -0.0008(3) 0.0016(2) 0.0003(3) O1 0.009(4) 0.015(4) 0.011(4) 0.003(3) -0.003(3) -0.007(3) O2 0.012(4) 0.014(4) 0.012(4) 0.007(3) 0.002(3) 0.003(3) O3 0.005(4) 0.016(4) 0.025(4) -0.004(3) 0.001(3) 0.001(3) O4 0.007(4) 0.009(4) 0.015(4) 0.003(3) 0.003(3) 0.001(3) O5 0.021(5) 0.013(4) 0.013(4) 0.000(3) 0.002(3) 0.005(3) O6 0.019(5) 0.014(4) 0.020(4) 0.007(3) 0.007(4) -0.001(3) O7 0.040(6) 0.026(5) 0.022(5) 0.006(4) 0.010(4) 0.010(4) O8 0.016(5) 0.015(4) 0.023(4) 0.000(3) 0.008(4) -0.001(3) O9 0.035(6) 0.029(5) 0.023(5) 0.007(4) 0.005(4) -0.001(4) O10 0.027(5) 0.017(4) 0.026(5) 0.001(4) 0.002(4) 0.009(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 In1 O4 2.120(7) . ? In1 O1 2.176(7) 2_646 ? In1 O3 2.181(7) 1_545 ? In1 O1 2.210(7) . ? In1 O8 2.287(8) . ? In1 O2 2.361(7) . ? In1 O10 2.560(8) 2_646 ? In2 O5 2.096(7) 1_565 ? In2 O2 2.116(7) 3_666 ? In2 O3 2.146(7) . ? In2 O6 2.199(7) . ? In2 O4 2.204(7) . ? In2 O10 2.343(8) 2_656 ? In2 Te2 3.233(2) . ? Mo1 O7 1.716(9) . ? Mo1 O9 1.726(8) . ? Mo1 O10 1.826(8) . ? Mo1 O8 1.870(8) . ? Te1 O3 1.945(7) . ? Te1 O1 1.946(7) . ? Te1 O2 1.947(7) . ? Te1 O8 2.366(8) 1_565 ? Te2 O6 1.898(7) . ? Te2 O5 1.911(7) . ? Te2 O4 1.973(7) . ? Te2 O6 2.512(8) 2_546 ? O1 In1 2.176(7) 2_656 ? O2 In2 2.116(7) 3_666 ? O3 In1 2.181(7) 1_565 ? O5 In2 2.096(7) 1_545 ? O6 Te2 2.512(8) 2_556 ? O8 Te1 2.366(8) 1_545 ? O10 In2 2.343(8) 2_646 ? O10 In1 2.560(8) 2_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 O4 In1 O1 114.0(3) . 2_646 ? O4 In1 O3 106.6(3) . 1_545 ? O1 In1 O3 106.2(3) 2_646 1_545 ? O4 In1 O1 92.0(3) . . ? O1 In1 O1 97.99(18) 2_646 . ? O3 In1 O1 139.4(3) 1_545 . ? O4 In1 O8 169.7(3) . . ? O1 In1 O8 75.2(3) 2_646 . ? O3 In1 O8 73.8(3) 1_545 . ? O1 In1 O8 81.8(3) . . ? O4 In1 O2 80.3(3) . . ? O1 In1 O2 161.2(3) 2_646 . ? O3 In1 O2 79.4(3) 1_545 . ? O1 In1 O2 68.3(3) . . ? O8 In1 O2 89.7(3) . . ? O4 In1 O10 71.2(3) . 2_646 ? O1 In1 O10 70.4(3) 2_646 2_646 ? O3 In1 O10 68.3(3) 1_545 2_646 ? O1 In1 O10 152.0(3) . 2_646 ? O8 In1 O10 117.6(3) . 2_646 ? O2 In1 O10 127.5(3) . 2_646 ? O5 In2 O2 101.1(3) 1_565 3_666 ? O5 In2 O3 96.7(3) 1_565 . ? O2 In2 O3 102.5(3) 3_666 . ? O5 In2 O6 89.2(3) 1_565 . ? O2 In2 O6 88.2(3) 3_666 . ? O3 In2 O6 166.5(3) . . ? O5 In2 O4 145.6(3) 1_565 . ? O2 In2 O4 106.1(3) 3_666 . ? O3 In2 O4 97.6(3) . . ? O6 In2 O4 71.2(3) . . ? O5 In2 O10 76.4(3) 1_565 2_656 ? O2 In2 O10 174.5(3) 3_666 2_656 ? O3 In2 O10 73.2(3) . 2_656 ? O6 In2 O10 96.7(3) . 2_656 ? O4 In2 O10 78.1(3) . 2_656 ? O5 In2 Te2 121.0(2) 1_565 . ? O2 In2 Te2 95.05(19) 3_666 . ? O3 In2 Te2 134.3(2) . . ? O6 In2 Te2 34.74(19) . . ? O4 In2 Te2 36.77(18) . . ? O10 In2 Te2 90.4(2) 2_656 . ? O7 Mo1 O9 111.8(4) . . ? O7 Mo1 O10 104.0(4) . . ? O9 Mo1 O10 108.5(4) . . ? O7 Mo1 O8 115.6(4) . . ? O9 Mo1 O8 103.6(4) . . ? O10 Mo1 O8 113.4(3) . . ? O3 Te1 O1 93.4(3) . . ? O3 Te1 O2 90.6(3) . . ? O1 Te1 O2 82.6(3) . . ? O3 Te1 O8 76.3(3) . 1_565 ? O1 Te1 O8 78.8(3) . 1_565 ? O2 Te1 O8 156.5(3) . 1_565 ? O6 Te2 O5 93.6(3) . . ? O6 Te2 O4 82.9(3) . . ? O5 Te2 O4 91.1(3) . . ? O6 Te2 O6 95.85(18) . 2_546 ? O5 Te2 O6 83.4(3) . 2_546 ? O4 Te2 O6 174.3(3) . 2_546 ? O6 Te2 In2 41.3(2) . . ? O5 Te2 In2 88.9(2) . . ? O4 Te2 In2 42.0(2) . . ? O6 Te2 In2 135.95(18) 2_546 . ? Te1 O1 In1 130.2(4) . 2_656 ? Te1 O1 In1 107.3(3) . . ? In1 O1 In1 120.9(3) 2_656 . ? Te1 O2 In2 124.5(3) . 3_666 ? Te1 O2 In1 101.7(3) . . ? In2 O2 In1 130.3(3) 3_666 . ? Te1 O3 In2 122.9(4) . . ? Te1 O3 In1 113.6(3) . 1_565 ? In2 O3 In1 114.4(3) . 1_565 ? Te2 O4 In1 123.0(3) . . ? Te2 O4 In2 101.3(3) . . ? In1 O4 In2 126.6(3) . . ? Te2 O5 In2 117.6(4) . 1_545 ? Te2 O6 In2 103.9(3) . . ? Te2 O6 Te2 129.6(3) . 2_556 ? In2 O6 Te2 123.7(3) . 2_556 ? Mo1 O8 In1 119.1(4) . . ? Mo1 O8 Te1 136.9(4) . 1_545 ? In1 O8 Te1 95.9(3) . 1_545 ? Mo1 O10 In2 118.6(4) . 2_646 ? Mo1 O10 In1 125.0(4) . 2_656 ? In2 O10 In1 95.7(3) 2_646 2_656 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.928 _refine_diff_density_min -1.811 _refine_diff_density_rms 0.391