#------------------------------------------------------------------------------ #$Date: 2014-07-11 23:16:09 +0100 (Fri, 11 Jul 2014) $ #$Revision: 120081 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/89/4308967.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4308967 loop_ _publ_author_name 'Kang Min Ok' 'P. Shiv Halasyamani' _publ_contact_author_address ; Department of Chemistry University of Houston 4800 Calhoun TX 77204-5003 USA ; _publ_contact_author_email psh@uh.edu _publ_contact_author_fax 1(713)7432787 _publ_contact_author_name 'P. Shiv Halasyamani' _publ_contact_author_phone 1(713)7433278 _publ_section_title ; New d0 Transition Metal Iodates: Synthesis, Structure, and Characterization of BaTi(IO3)6, LaTiO(IO3)5, Ba2VO2(IO3)4.(IO3), K2MoO2(IO3)4, and BaMoO2(IO3)4.H2O ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 2263 _journal_page_last 2271 _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'Ba2 I5 O17 V' _chemical_formula_weight 1232.12 _chemical_name_systematic ; Barium Vanadium Iodate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 116.612(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.5012(9) _cell_length_b 33.032(4) _cell_length_c 7.2150(9) _cell_measurement_temperature 293.0(2) _cell_volume 1598.3(3) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293.0(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.943 _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0645 _diffrn_reflns_av_unetI/netI 0.0524 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 42 _diffrn_reflns_limit_k_min -43 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 9836 _diffrn_reflns_theta_full 25 _diffrn_reflns_theta_max 27.99 _diffrn_reflns_theta_min 1.23 _exptl_absorpt_coefficient_mu 15.192 _exptl_absorpt_correction_T_max 0.739 _exptl_absorpt_correction_T_min 0.268 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour 'Light Yellow' _exptl_crystal_density_diffrn 5.12 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Plate _exptl_crystal_F_000 2144 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.02 _refine_diff_density_max 2.154 _refine_diff_density_min -1.513 _refine_diff_density_rms 0.359 _refine_ls_extinction_coef 0.00114(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_matrix_type full _refine_ls_number_parameters 227 _refine_ls_number_reflns 3639 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.049 _refine_ls_R_factor_gt 0.0369 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+87.5275P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0848 _refine_ls_wR_factor_ref 0.0899 _reflns_number_gt 3061 _reflns_number_total 3639 _reflns_threshold_expression >2\(I) _[local]_cod_data_source_file ic048428csi20041110_031926_4.cif _[local]_cod_data_source_block 3 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Psi-scan' changed to 'psi-scan' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4308967 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' 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 Ba1 Ba 0.37806(8) 0.185954(17) 0.47575(8) 0.01507(14) Uani 1 1 d . . . Ba2 Ba 0.81349(8) 0.001452(17) 0.17830(8) 0.01510(14) Uani 1 1 d . . . I1 I 0.40068(9) 0.048943(17) 0.44323(8) 0.01218(14) Uani 1 1 d . . . I2 I 0.09600(9) 0.200316(18) 0.89580(9) 0.01326(15) Uani 1 1 d . . . I3 I 0.87396(8) 0.114467(17) 0.50816(8) 0.01244(14) Uani 1 1 d . . . I4 I 0.72130(9) 0.215354(18) 0.13071(9) 0.01384(15) Uani 1 1 d . . . I5 I 0.44218(9) 0.104185(18) 0.91932(9) 0.01413(15) Uani 1 1 d . . . V1 V 1.0243(2) 0.09703(5) 0.0173(2) 0.0133(3) Uani 1 1 d . . . O1 O 0.4114(11) 0.0098(2) 0.2719(10) 0.0220(15) Uani 1 1 d . . . O2 O 0.2926(9) 0.0897(2) 0.2502(10) 0.0170(14) Uani 1 1 d . . . O3 O 0.1792(10) 0.0333(2) 0.4634(11) 0.0217(15) Uani 1 1 d . . . O4 O 0.1888(10) 0.1559(2) 1.0642(10) 0.0201(15) Uani 1 1 d . . . O5 O 0.3127(10) 0.2306(2) 1.0442(11) 0.0226(16) Uani 1 1 d . . . O6 O 0.1388(12) 0.1823(2) 0.6823(12) 0.0281(17) Uani 1 1 d . . . O7 O 0.6636(10) 0.1456(2) 0.3535(10) 0.0198(15) Uani 1 1 d . . . O8 O 0.8465(9) 0.1225(2) 0.7501(9) 0.0142(13) Uani 1 1 d . . . O9 O 0.7728(11) 0.0641(2) 0.4434(11) 0.0239(16) Uani 1 1 d . . . O10 O 0.9894(10) 0.2148(2) 0.2202(11) 0.0242(16) Uani 1 1 d . . . O11 O 0.6851(11) 0.2660(2) 0.0277(12) 0.0255(16) Uani 1 1 d . . . O12 O 0.6352(12) 0.1856(2) -0.1001(11) 0.0284(18) Uani 1 1 d . . . O13 O 0.1880(9) 0.0866(2) 0.8396(9) 0.0147(13) Uani 1 1 d . . . O14 O 0.4115(11) 0.1144(2) 0.6622(10) 0.0201(15) Uani 1 1 d . . . O15 O 0.5378(11) 0.0539(2) 0.9503(11) 0.0218(15) Uani 1 1 d . . . O16 O 0.9014(11) 0.1126(2) 0.1431(11) 0.0240(16) Uani 1 1 d . . . O17 O 0.9655(11) 0.0488(2) -0.0255(11) 0.0207(15) 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 Ba1 0.0162(3) 0.0128(3) 0.0149(3) 0.0003(2) 0.0058(2) -0.0016(2) Ba2 0.0163(3) 0.0123(3) 0.0152(3) 0.0010(2) 0.0056(2) -0.0009(2) I1 0.0142(3) 0.0084(3) 0.0127(3) 0.0006(2) 0.0050(2) -0.0002(2) I2 0.0143(3) 0.0096(3) 0.0140(3) -0.0003(2) 0.0047(2) 0.0008(2) I3 0.0133(3) 0.0106(3) 0.0122(3) -0.0006(2) 0.0046(2) -0.0007(2) I4 0.0155(3) 0.0113(3) 0.0136(3) -0.0004(2) 0.0056(2) 0.0003(2) I5 0.0143(3) 0.0120(3) 0.0150(3) -0.0029(2) 0.0057(2) -0.0021(2) V1 0.0155(8) 0.0120(8) 0.0129(7) 0.0022(6) 0.0068(6) 0.0008(6) O1 0.029(4) 0.018(4) 0.020(4) -0.002(3) 0.012(3) -0.003(3) O2 0.011(3) 0.017(3) 0.016(3) 0.004(3) 0.000(2) 0.002(3) O3 0.018(3) 0.018(4) 0.024(4) 0.001(3) 0.005(3) -0.008(3) O4 0.020(3) 0.018(4) 0.016(3) 0.002(3) 0.003(3) 0.007(3) O5 0.016(3) 0.011(3) 0.034(4) -0.006(3) 0.004(3) -0.008(3) O6 0.041(5) 0.027(4) 0.028(4) -0.007(3) 0.026(4) -0.005(4) O7 0.016(3) 0.019(4) 0.025(4) 0.003(3) 0.009(3) 0.010(3) O8 0.015(3) 0.018(3) 0.013(3) 0.004(3) 0.009(2) 0.002(3) O9 0.033(4) 0.013(3) 0.031(4) -0.012(3) 0.020(3) -0.014(3) O10 0.014(3) 0.032(4) 0.024(4) -0.003(3) 0.006(3) 0.006(3) O11 0.026(4) 0.018(4) 0.036(4) 0.013(3) 0.016(3) 0.006(3) O12 0.031(4) 0.024(4) 0.021(4) -0.011(3) 0.004(3) 0.001(3) O13 0.011(3) 0.014(3) 0.016(3) 0.003(3) 0.004(2) -0.001(3) O14 0.029(4) 0.017(4) 0.019(3) -0.003(3) 0.015(3) -0.003(3) O15 0.022(4) 0.011(3) 0.030(4) 0.007(3) 0.010(3) 0.009(3) O16 0.028(4) 0.027(4) 0.023(4) -0.001(3) 0.018(3) 0.000(3) O17 0.026(4) 0.010(3) 0.026(4) 0.005(3) 0.011(3) -0.002(3) 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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O14 Ba1 O11 124.8(2) . 4_566 ? O14 Ba1 O12 65.2(2) . 1_556 ? O11 Ba1 O12 73.8(2) 4_566 1_556 ? O14 Ba1 O6 68.5(2) . . ? O11 Ba1 O6 131.7(2) 4_566 . ? O12 Ba1 O6 73.1(2) 1_556 . ? O14 Ba1 O10 117.5(2) . 1_455 ? O11 Ba1 O10 117.6(2) 4_566 1_455 ? O12 Ba1 O10 136.1(2) 1_556 1_455 ? O6 Ba1 O10 69.0(2) . 1_455 ? O14 Ba1 O4 96.2(2) . 1_554 ? O11 Ba1 O4 110.5(2) 4_566 1_554 ? O12 Ba1 O4 157.2(2) 1_556 1_554 ? O6 Ba1 O4 113.7(2) . 1_554 ? O10 Ba1 O4 63.2(2) 1_455 1_554 ? O14 Ba1 O5 138.0(2) . 4_565 ? O11 Ba1 O5 67.1(2) 4_566 4_565 ? O12 Ba1 O5 84.5(2) 1_556 4_565 ? O6 Ba1 O5 75.6(2) . 4_565 ? O10 Ba1 O5 65.5(2) 1_455 4_565 ? O4 Ba1 O5 118.1(2) 1_554 4_565 ? O14 Ba1 O7 80.6(2) . . ? O11 Ba1 O7 67.6(2) 4_566 . ? O12 Ba1 O7 95.0(2) 1_556 . ? O6 Ba1 O7 149.0(2) . . ? O10 Ba1 O7 128.85(19) 1_455 . ? O4 Ba1 O7 67.77(19) 1_554 . ? O5 Ba1 O7 132.9(2) 4_565 . ? O14 Ba1 O5 144.68(19) . 1_554 ? O11 Ba1 O5 67.7(2) 4_566 1_554 ? O12 Ba1 O5 141.2(2) 1_556 1_554 ? O6 Ba1 O5 131.7(2) . 1_554 ? O10 Ba1 O5 63.7(2) 1_455 1_554 ? O4 Ba1 O5 51.05(19) 1_554 1_554 ? O5 Ba1 O5 76.57(12) 4_565 1_554 ? O7 Ba1 O5 74.97(18) . 1_554 ? O14 Ba1 I2 123.22(15) . 1_554 ? O11 Ba1 I2 95.77(17) 4_566 1_554 ? O12 Ba1 I2 169.55(18) 1_556 1_554 ? O6 Ba1 I2 114.83(17) . 1_554 ? O10 Ba1 I2 48.17(15) 1_455 1_554 ? O4 Ba1 I2 27.77(14) 1_554 1_554 ? O5 Ba1 I2 90.91(14) 4_565 1_554 ? O7 Ba1 I2 81.26(13) . 1_554 ? O5 Ba1 I2 28.39(11) 1_554 1_554 ? O14 Ba1 I4 132.63(15) . 4_566 ? O11 Ba1 I4 21.81(16) 4_566 4_566 ? O12 Ba1 I4 69.80(17) 1_556 4_566 ? O6 Ba1 I4 111.86(16) . 4_566 ? O10 Ba1 I4 104.78(16) 1_455 4_566 ? O4 Ba1 I4 122.48(15) 1_554 4_566 ? O5 Ba1 I4 46.25(15) 4_565 4_566 ? O7 Ba1 I4 89.36(14) . 4_566 ? O5 Ba1 I4 72.65(11) 1_554 4_566 ? I2 Ba1 I4 100.290(18) 1_554 4_566 ? O15 Ba2 O17 71.8(2) 1_554 . ? O15 Ba2 O3 116.8(2) 1_554 1_655 ? O17 Ba2 O3 70.8(2) . 1_655 ? O15 Ba2 O3 122.0(2) 1_554 3_656 ? O17 Ba2 O3 153.2(2) . 3_656 ? O3 Ba2 O3 82.4(2) 1_655 3_656 ? O15 Ba2 O17 124.3(2) 1_554 3_755 ? O17 Ba2 O17 70.9(2) . 3_755 ? O3 Ba2 O17 87.4(2) 1_655 3_755 ? O3 Ba2 O17 109.8(2) 3_656 3_755 ? O15 Ba2 O13 130.0(2) 1_554 3_656 ? O17 Ba2 O13 122.9(2) . 3_656 ? O3 Ba2 O13 113.03(19) 1_655 3_656 ? O3 Ba2 O13 68.3(2) 3_656 3_656 ? O17 Ba2 O13 53.21(18) 3_755 3_656 ? O15 Ba2 O9 70.2(2) 1_554 . ? O17 Ba2 O9 98.0(2) . . ? O3 Ba2 O9 66.9(2) 1_655 . ? O3 Ba2 O9 69.6(2) 3_656 . ? O17 Ba2 O9 154.3(2) 3_755 . ? O13 Ba2 O9 137.40(19) 3_656 . ? O15 Ba2 O1 59.4(2) 1_554 3_655 ? O17 Ba2 O1 69.3(2) . 3_655 ? O3 Ba2 O1 138.6(2) 1_655 3_655 ? O3 Ba2 O1 137.0(2) 3_656 3_655 ? O17 Ba2 O1 69.4(2) 3_755 3_655 ? O13 Ba2 O1 80.55(18) 3_656 3_655 ? O9 Ba2 O1 129.5(2) . 3_655 ? O15 Ba2 O15 82.6(2) 1_554 3_656 ? O17 Ba2 O15 135.0(2) . 3_656 ? O3 Ba2 O15 153.61(19) 1_655 3_656 ? O3 Ba2 O15 71.78(19) 3_656 3_656 ? O17 Ba2 O15 96.15(19) 3_755 3_656 ? O13 Ba2 O15 52.47(18) 3_656 3_656 ? O9 Ba2 O15 107.4(2) . 3_656 ? O1 Ba2 O15 65.8(2) 3_655 3_656 ? O15 Ba2 I5 106.92(16) 1_554 3_656 ? O17 Ba2 I5 135.15(15) . 3_656 ? O3 Ba2 I5 135.42(15) 1_655 3_656 ? O3 Ba2 I5 66.74(14) 3_656 3_656 ? O17 Ba2 I5 74.74(13) 3_755 3_656 ? O13 Ba2 I5 26.40(12) 3_656 3_656 ? O9 Ba2 I5 124.42(14) . 3_656 ? O1 Ba2 I5 72.19(14) 3_655 3_656 ? O15 Ba2 I5 26.10(13) 3_656 3_656 ? O15 Ba2 V1 66.10(16) 1_554 . ? O17 Ba2 V1 19.64(15) . . ? O3 Ba2 V1 61.54(14) 1_655 . ? O3 Ba2 V1 139.08(14) 3_656 . ? O17 Ba2 V1 88.45(13) 3_755 . ? O13 Ba2 V1 141.55(13) 3_656 . ? O9 Ba2 V1 78.40(14) . . ? O1 Ba2 V1 83.26(14) 3_655 . ? O15 Ba2 V1 144.44(13) 3_656 . ? I5 Ba2 V1 153.82(3) 3_656 . ? O15 Ba2 V1 126.86(16) 1_554 3_755 ? O17 Ba2 V1 90.51(16) . 3_755 ? O3 Ba2 V1 102.40(16) 1_655 3_755 ? O3 Ba2 V1 96.36(16) 3_656 3_755 ? O17 Ba2 V1 21.50(14) 3_755 3_755 ? O13 Ba2 V1 32.52(13) 3_656 3_755 ? O9 Ba2 V1 162.85(16) . 3_755 ? O1 Ba2 V1 67.47(15) 3_655 3_755 ? O15 Ba2 V1 75.86(14) 3_656 3_755 ? I5 Ba2 V1 53.30(3) 3_656 3_755 ? V1 Ba2 V1 109.07(3) . 3_755 ? O3 I1 O1 100.0(3) . . ? O3 I1 O2 99.3(3) . . ? O1 I1 O2 98.3(3) . . ? O5 I2 O6 103.4(4) . . ? O5 I2 O4 94.4(3) . . ? O6 I2 O4 98.2(3) . . ? O5 I2 Ba1 60.1(2) . 1_556 ? O6 I2 Ba1 132.6(3) . 1_556 ? O4 I2 Ba1 46.1(2) . 1_556 ? O7 I3 O9 102.6(3) . . ? O7 I3 O8 93.7(3) . . ? O9 I3 O8 99.4(3) . . ? O12 I4 O11 101.7(4) . . ? O12 I4 O10 101.9(3) . . ? O11 I4 O10 95.4(4) . . ? O12 I4 Ba1 105.7(2) . 4_565 ? O11 I4 Ba1 33.5(2) . 4_565 ? O10 I4 Ba1 125.5(3) . 4_565 ? O15 I5 O14 99.4(3) . . ? O15 I5 O13 92.8(3) . . ? O14 I5 O13 95.8(3) . . ? O15 I5 Ba2 47.5(2) . 3_656 ? O14 I5 Ba2 99.1(2) . 3_656 ? O13 I5 Ba2 45.3(2) . 3_656 ? O16 V1 O17 103.8(4) . . ? O16 V1 O8 96.1(3) . 1_554 ? O17 V1 O8 102.9(3) . 1_554 ? O16 V1 O2 100.3(3) . 1_655 ? O17 V1 O2 97.2(3) . 1_655 ? O8 V1 O2 150.2(3) 1_554 1_655 ? O16 V1 O13 170.8(3) . 1_654 ? O17 V1 O13 84.9(3) . 1_654 ? O8 V1 O13 78.6(2) 1_554 1_654 ? O2 V1 O13 81.5(3) 1_655 1_654 ? O16 V1 O4 93.0(3) . 1_654 ? O17 V1 O4 161.7(3) . 1_654 ? O8 V1 O4 82.1(3) 1_554 1_654 ? O2 V1 O4 72.3(3) 1_655 1_654 ? O13 V1 O4 78.9(3) 1_654 1_654 ? O16 V1 Ba2 71.8(3) . . ? O17 V1 Ba2 33.8(3) . . ? O8 V1 Ba2 116.5(2) 1_554 . ? O2 V1 Ba2 92.4(2) 1_655 . ? O13 V1 Ba2 117.25(18) 1_654 . ? O4 V1 Ba2 156.52(18) 1_654 . ? O16 V1 Ba2 142.7(3) . 3_755 ? O17 V1 Ba2 40.0(3) . 3_755 ? O8 V1 Ba2 100.6(2) 1_554 3_755 ? O2 V1 Ba2 81.0(2) 1_655 3_755 ? O13 V1 Ba2 46.37(17) 1_654 3_755 ? O4 V1 Ba2 122.03(19) 1_654 3_755 ? Ba2 V1 Ba2 70.93(3) . 3_755 ? I1 O1 Ba2 131.6(3) . 3_655 ? I1 O2 V1 131.9(4) . 1_455 ? I1 O3 Ba2 133.1(3) . 1_455 ? I1 O3 Ba2 123.5(3) . 3_656 ? Ba2 O3 Ba2 97.6(2) 1_455 3_656 ? I2 O4 V1 125.0(3) . 1_456 ? I2 O4 Ba1 106.1(3) . 1_556 ? V1 O4 Ba1 116.4(3) 1_456 1_556 ? I2 O5 Ba1 127.5(3) . 4_566 ? I2 O5 Ba1 91.5(3) . 1_556 ? Ba1 O5 Ba1 129.0(2) 4_566 1_556 ? I2 O6 Ba1 147.1(4) . . ? I3 O7 Ba1 128.5(3) . . ? I3 O8 V1 122.9(3) . 1_556 ? I3 O9 Ba2 131.9(3) . . ? I4 O10 Ba1 152.9(4) . 1_655 ? I4 O11 Ba1 124.6(4) . 4_565 ? I4 O12 Ba1 143.3(4) . 1_554 ? I5 O13 V1 123.6(3) . 1_456 ? I5 O13 Ba2 108.3(3) . 3_656 ? V1 O13 Ba2 101.1(2) 1_456 3_656 ? I5 O14 Ba1 128.8(3) . . ? I5 O15 Ba2 148.2(4) . 1_556 ? I5 O15 Ba2 106.3(3) . 3_656 ? Ba2 O15 Ba2 97.4(2) 1_556 3_656 ? V1 O17 Ba2 126.6(4) . . ? V1 O17 Ba2 118.5(3) . 3_755 ? Ba2 O17 Ba2 109.1(2) . 3_755 ? 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 Ba1 O14 2.674(7) . ? Ba1 O11 2.681(7) 4_566 ? Ba1 O12 2.792(7) 1_556 ? Ba1 O6 2.802(7) . ? Ba1 O10 2.826(7) 1_455 ? Ba1 O4 2.836(7) 1_554 ? Ba1 O5 2.880(7) 4_565 ? Ba1 O7 2.972(7) . ? Ba1 O5 3.278(8) 1_554 ? Ba1 I2 3.7787(9) 1_554 ? Ba1 I4 3.9909(9) 4_566 ? Ba2 O15 2.633(7) 1_554 ? Ba2 O17 2.722(7) . ? Ba2 O3 2.793(7) 1_655 ? Ba2 O3 2.806(7) 3_656 ? Ba2 O17 2.890(7) 3_755 ? Ba2 O13 2.913(7) 3_656 ? Ba2 O9 2.924(7) . ? Ba2 O1 2.937(7) 3_655 ? Ba2 O15 2.992(7) 3_656 ? Ba2 I5 3.8910(9) 3_656 ? Ba2 V1 3.9320(17) . ? Ba2 V1 3.9491(17) 3_755 ? I1 O3 1.808(7) . ? I1 O1 1.816(7) . ? I1 O2 1.844(6) . ? I2 O5 1.797(7) . ? I2 O6 1.809(7) . ? I2 O4 1.832(7) . ? I2 Ba1 3.7787(9) 1_556 ? I3 O7 1.794(6) . ? I3 O9 1.802(7) . ? I3 O8 1.866(6) . ? I4 O12 1.788(7) . ? I4 O11 1.802(7) . ? I4 O10 1.816(7) . ? I4 Ba1 3.9909(9) 4_565 ? I5 O15 1.784(7) . ? I5 O14 1.796(7) . ? I5 O13 1.822(6) . ? I5 Ba2 3.8910(9) 3_656 ? V1 O16 1.639(7) . ? V1 O17 1.646(7) . ? V1 O8 1.975(6) 1_554 ? V1 O2 1.975(6) 1_655 ? V1 O13 2.164(7) 1_654 ? V1 O4 2.245(7) 1_654 ? V1 Ba2 3.9491(17) 3_755 ? O1 Ba2 2.937(7) 3_655 ? O2 V1 1.975(6) 1_455 ? O3 Ba2 2.793(7) 1_455 ? O3 Ba2 2.806(7) 3_656 ? O4 V1 2.245(7) 1_456 ? O4 Ba1 2.836(7) 1_556 ? O5 Ba1 2.880(7) 4_566 ? O5 Ba1 3.278(8) 1_556 ? O8 V1 1.975(6) 1_556 ? O10 Ba1 2.826(7) 1_655 ? O11 Ba1 2.681(7) 4_565 ? O12 Ba1 2.792(7) 1_554 ? O13 V1 2.164(7) 1_456 ? O13 Ba2 2.913(7) 3_656 ? O15 Ba2 2.633(7) 1_556 ? O15 Ba2 2.992(7) 3_656 ? O17 Ba2 2.890(7) 3_755 ? _journal_paper_doi 10.1021/ic048428c