#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/86/1518608.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_1518608 loop_ _publ_author_name 'Nielsen, Kurt' 'Boghosian, Soghomon' 'Fehrmann, Rasmus' 'Berg, Rolf Willestofte' _publ_section_title ; Crystal Structure and Spectroscopic Characterization of a Green V(IV) Compound, Na8(VO)2(SO4)6 ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 15 _journal_page_last 23 _journal_volume 53 _journal_year 1999 _chemical_formula_sum 'Na8 O26 S6 V2' _chemical_formula_weight 894.22 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 90.017(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.6454(2) _cell_length_b 16.0027(4) _cell_length_c 15.5074(4) _cell_volume 2145.44(9) _diffrn_ambient_temperature 295 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 1.746 _exptl_crystal_density_diffrn 2.768 _exptl_crystal_F_000 1752 _refine_ls_number_parameters 381 _refine_ls_number_reflns 4450 _refine_ls_R_factor_gt 0.0479 _refine_ls_wR_factor_gt 0.0810 _cod_data_source_file Acta-Chem-Scand-1999-53-15-23.cif _cod_data_source_block Na8(VO)2(SO4)6 _cod_depositor_comments 'Error on Z changed from 5 to 4' _cod_original_cell_volume 2145.45(9) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1518608 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv V1 V Uiso 0.47314(11) 0.42560(6) 0.13920(6) 1.000 0.0106(2) V2 V Uiso 0.97328(11) 0.42132(6) 0.36893(6) 1.000 0.0115(2) S1 S Uiso 0.5732(2) 0.42470(9) 0.33878(9) 1.000 0.0129(3) S2 S Uiso 0.4600(2) 0.38763(8) -0.06143(9) 1.000 0.0117(3) S3 S Uiso 0.4382(2) 0.22106(8) 0.13468(9) 1.000 0.0122(3) S4 S Uiso 0.0624(2) 0.45290(8) 0.16026(9) 1.000 0.0117(3) S5 S Uiso 0.9456(2) 0.22126(8) 0.34087(9) 1.000 0.0124(3) S6 S Uiso 0.9083(2) 0.39854(8) 0.57436(9) 1.000 0.0117(3) O1 O Uiso 0.6490(5) 0.3970(3) 0.1300(3) 1.000 0.0183(9) O2 O Uiso 0.4669(5) 0.4503(2) 0.2665(2) 1.000 0.0141(8) O3 O Uiso 0.3991(5) 0.4325(2) 0.0163(3) 1.000 0.0151(9) O4 O Uiso 0.3805(5) 0.3091(2) 0.1542(3) 1.000 0.0170(9) O5 O Uiso 0.5329(5) 0.5505(2) 0.1338(2) 1.000 0.0152(8) O6 O Uiso 0.2290(5) 0.4729(3) 0.1558(3) 1.000 0.0168(9) O7 O Uiso 1.1431(5) 0.3934(3) 0.3954(3) 1.000 0.0240(10) O8 O Uiso 0.9056(5) 0.3121(2) 0.3230(3) 1.000 0.0166(9) O9 O Uiso 0.8624(5) 0.3981(3) 0.4798(3) 1.000 0.0178(9) O10 O Uiso 1.0091(5) 0.4690(3) 0.2501(3) 1.000 0.0182(9) O11 O Uiso 0.9578(5) 0.5425(2) 0.4143(2) 1.000 0.0151(8) O12 O Uiso 0.7295(5) 0.4571(2) 0.3204(3) 1.000 0.0154(9) O13 O Uiso 0.5708(6) 0.3340(3) 0.3436(3) 1.000 0.0323(12) O14 O Uiso 0.5151(5) 0.4623(3) 0.4172(3) 1.000 0.0350(13) O15 O Uiso 0.3511(6) 0.3228(3) -0.0845(3) 1.000 0.0256(11) O16 O Uiso 0.6146(5) 0.3571(3) -0.0460(3) 1.000 0.0224(10) O17 O Uiso 0.6003(5) 0.2246(3) 0.1112(3) 1.000 0.0209(10) O18 O Uiso 0.3463(6) 0.1877(3) 0.0641(3) 1.000 0.0252(10) O19 O Uiso 0.4173(6) 0.1728(3) 0.2140(3) 1.000 0.0230(10) O20 O Uiso 0.0318(5) 0.3668(2) 0.1349(3) 1.000 0.0247(10) O21 O Uiso -0.0230(5) 0.5099(3) 0.1041(3) 1.000 0.0251(10) O22 O Uiso 1.0988(5) 0.2063(3) 0.3081(3) 1.000 0.0256(11) O23 O Uiso 0.8306(5) 0.1735(3) 0.2940(3) 1.000 0.0196(10) O24 O Uiso 0.9374(5) 0.2073(3) 0.4343(3) 1.000 0.0219(10) O25 O Uiso 0.9568(5) 0.3150(2) 0.5977(3) 1.000 0.0186(9) O26 O Uiso 0.7761(5) 0.4300(3) 0.6200(3) 1.000 0.0213(10) NaL Na Uiso 0.3072(3) 0.0477(2) 0.0104(2) 1.000 0.0229(6) Na2 Na Uiso 0.1471(3) 0.2794(2) 0.0304(2) 1.000 0.0253(6) Na3 Na Uiso 0.3227(3) 0.2824(2) 0.3113(2) 1.000 0.0216(6) Na4 Na Uiso 0.1648(3) 0.5700(2) 0.0093(2) 1.000 0.0316(7) Na5 Na Uiso 0.3170(3) -0.2193(2) 0.0321(2) 1.000 0.0253(6) Na6 Na Uiso 0.1855(3) -0.2169(2) 0.3195(2) 1.000 0.0211(6) Na7 Na Uiso 0.3522(3) 0.5873(2) 0.2549(2) 1.000 0.0205(5) Na8 Na Uiso -0.2112(3) 0.5793(2) 0.2284(2) 1.000 0.0334(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Na Na 0.0362 0.0249 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 ' 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' V V 0.3005 0.5294 ' 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 O1 V1 O2 99.8(2) . . yes O1 V1 O3 103.5(2) . . yes O1 V1 O4 97.0(2) . . yes O1 V1 O5 92.0(2) . . yes O1 V1 O6 176.7(2) . . yes O2 V1 O3 155.30(17) . . yes O2 V1 O4 93.26(17) . . yes O2 V1 O5 81.76(13) . . yes O2 V1 O6 78.29(17) . . yes O3 V1 O4 91.91(17) . . yes O3 V1 O5 89.31(14) . . yes O3 V1 O6 78.03(17) . . yes O4 V1 O5 170.31(17) . . yes O4 V1 O6 85.78(17) . . yes O5 V1 O6 85.07(17) . . yes O7 V2 O8 96.8(2) . . yes O7 V2 O9 99.7(2) . . yes O7 V2 O10 101.6(2) . . yes O7 V2 O11 103.6(2) . . yes O7 V2 O12 175.6(2) . . yes O8 V2 O9 90.21(19) . . yes O8 V2 O10 92.91(19) . . yes O8 V2 O11 158.95(18) . . yes O8 V2 O12 80.31(15) . . yes O9 V2 O10 157.99(19) . . yes O9 V2 O11 81.42(17) . . yes O9 V2 O12 83.62(17) . . yes O10 V2 O11 88.06(17) . . yes O10 V2 O12 75.47(17) . . yes O11 V2 O12 79.58(15) . . yes O2 S1 O12 108.6(2) . . yes O2 S1 O13 107.5(2) . . yes O2 S1 O14 107.5(2) . . yes O12 S1 O13 112.0(3) . . yes O12 S1 O14 109.5(3) . . yes O13 S1 O14 111.5(3) . . yes O3 S2 O15 108.3(3) . . yes O3 S2 O16 110.8(3) . . yes O3 S2 O5 107.5(2) . 3_665 yes O15 S2 O16 113.7(3) . . yes O5 S2 O15 108.4(3) 3_665 . yes O5 S2 O16 108.1(3) 3_665 . yes O4 S3 O17 109.3(3) . . yes O4 S3 O18 108.1(3) . . yes O4 S3 O19 106.3(3) . . yes O17 S3 O18 110.7(3) . . yes O17 S3 O19 110.6(3) . . yes O18 S3 O19 111.8(3) . . yes O6 S4 O20 111.7(3) . . yes O6 S4 O21 109.2(3) . . yes O6 S4 O10 108.0(3) . 1_455 yes O20 S4 O21 109.7(3) . . yes O10 S4 O20 111.1(3) 1_455 . yes O10 S4 O21 107.0(3) 1_455 . yes O8 S5 O22 107.7(3) . . yes O8 S5 O23 104.9(3) . . yes O8 S5 O24 108.3(3) . . yes O22 S5 O23 111.5(3) . . yes O22 S5 O24 111.6(3) . . yes O23 S5 O24 112.4(3) . . yes O9 S6 O25 108.2(3) . . yes O9 S6 O26 105.7(3) . . yes O9 S6 O11 108.5(2) . 3_766 yes O25 S6 O26 115.6(3) . . yes O11 S6 O25 109.1(2) 3_766 . yes O11 S6 O26 109.6(2) 3_766 . yes V1 O2 S1 131.3(2) . . yes V1 O3 S2 128.6(2) . . yes V1 O4 S3 133.8(3) . . yes V1 O5 S2 132.9(2) . 3_665 yes V1 O6 S4 147.6(3) . . yes V2 O8 S5 135.5(3) . . yes V2 O9 S6 134.6(3) . . yes V2 O10 S4 146.7(3) . 1_655 yes V2 O11 S6 125.3(2) . 3_766 yes V2 O12 S1 133.3(2) . . yes 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 V1 O1 1.594(4) . yes V1 O2 2.014(3) . yes V1 O3 2.013(5) . yes V1 O4 2.042(4) . yes V1 O5 2.066(3) . yes V1 O6 2.257(4) . yes V2 O7 1.589(4) . yes V2 O8 1.976(4) . yes V2 O9 2.004(5) . yes V2 O10 2.018(5) . yes V2 O11 2.067(3) . yes V2 O12 2.310(4) . yes S1 O2 1.506(4) . yes S1 O12 1.475(5) . yes S1 O13 1.454(5) . yes S1 O14 1.447(5) . yes S2 O3 1.499(5) . yes S2 O15 1.446(5) . yes S2 O16 1.443(5) . yes S2 O5 1.498(3) 3_665 yes S3 O4 1.525(4) . yes S3 O17 1.449(5) . yes S3 O18 1.454(5) . yes S3 O19 1.464(5) . yes S4 O6 1.477(5) . yes S4 O20 1.457(4) . yes S4 O21 1.461(5) . yes S4 O10 1.490(5) 1_455 yes S5 O8 1.520(4) . yes S5 O22 1.439(5) . yes S5 O23 1.449(5) . yes S5 O24 1.468(5) . yes S6 O9 1.519(5) . yes S6 O25 1.447(4) . yes S6 O26 1.436(5) . yes S6 O11 1.504(4) 3_766 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 V1 O2 S1 -17.8(3) . . . no O3 V1 O2 S1 -178.3(3) . . . no O4 V1 O2 S1 79.9(3) . . . no O5 V1 O2 S1 -108.4(3) . . . no O6 V1 O2 S1 164.9(3) . . . no O1 V1 O3 S2 24.7(4) . . . no O2 V1 O3 S2 -175.0(3) . . . no O4 V1 O3 S2 -73.0(3) . . . no O5 V1 O3 S2 116.6(3) . . . no O6 V1 O3 S2 -158.3(3) . . . no O1 V1 O4 S3 -18.4(4) . . . no O2 V1 O4 S3 -118.7(4) . . . no O3 V1 O4 S3 85.5(4) . . . no O6 V1 O4 S3 163.4(4) . . . no O1 V1 O5 S2 94.6(4) . . 3_665 no O2 V1 O5 S2 -165.8(4) . . 3_665 no O3 V1 O5 S2 -8.9(4) . . 3_665 no O6 V1 O5 S2 -86.9(4) . . 3_665 no O2 V1 O6 S4 -105.7(5) . . . no O3 V1 O6 S4 81.4(5) . . . no O4 V1 O6 S4 -11.5(5) . . . no O5 V1 O6 S4 171.8(5) . . . no O7 V2 O8 S5 28.7(4) . . . no O9 V2 O8 S5 -71.1(4) . . . no O10 V2 O8 S5 130.7(4) . . . no O11 V2 O8 S5 -137.1(4) . . . no O12 V2 O8 S5 -154.6(4) . . . no O7 V2 O9 S6 30.0(5) . . . no O8 V2 O9 S6 126.9(4) . . . no O10 V2 O9 S6 -134.8(5) . . . no O11 V2 O9 S6 -72.5(4) . . . no O12 V2 O9 S6 -152.9(4) . . . no O7 V2 O10 S4 61.0(6) . . 1_655 no O8 V2 O10 S4 -36.5(5) . . 1_655 no O9 V2 O10 S4 -134.3(5) . . 1_655 no O11 V2 O10 S4 164.6(5) . . 1_655 no O12 V2 O10 S4 -115.7(5) . . 1_655 no O7 V2 O11 S6 27.7(3) . . 3_766 no O8 V2 O11 S6 -166.7(4) . . 3_766 no O9 V2 O11 S6 125.7(3) . . 3_766 no O10 V2 O11 S6 -73.7(3) . . 3_766 no O12 V2 O11 S6 -149.3(3) . . 3_766 no O8 V2 O12 S1 56.4(3) . . . no O9 V2 O12 S1 -34.9(3) . . . no O10 V2 O12 S1 152.0(4) . . . no O11 V2 O12 S1 -117.3(4) . . . no O12 S1 O2 V1 60.0(3) . . . no O13 S1 O2 V1 -61.3(4) . . . no O14 S1 O2 V1 178.5(3) . . . no O2 S1 O12 V2 -159.8(3) . . . no O13 S1 O12 V2 -41.2(4) . . . no O14 S1 O12 V2 83.0(4) . . . no O15 S2 O3 V1 106.1(3) . . . no O16 S2 O3 V1 -19.1(4) . . . no O5 S2 O3 V1 -137.0(3) 3_665 . . no O3 S2 O5 V1 38.5(4) . 3_665 3_665 no O15 S2 O5 V1 155.3(3) . 3_665 3_665 no O16 S2 O5 V1 -81.1(4) . 3_665 3_665 no O17 S3 O4 V1 9.2(5) . . . no O18 S3 O4 V1 -111.3(4) . . . no O19 S3 O4 V1 128.6(4) . . . no O20 S4 O6 V1 -10.0(6) . . . no O21 S4 O6 V1 -131.6(5) . . . no O10 S4 O6 V1 112.4(5) 1_455 . . no O6 S4 O10 V2 -91.9(5) . 1_455 1_455 no O20 S4 O10 V2 30.9(6) . 1_455 1_455 no O21 S4 O10 V2 150.7(5) . 1_455 1_455 no O22 S5 O8 V2 -71.2(4) . . . no O23 S5 O8 V2 169.9(4) . . . no O24 S5 O8 V2 49.6(5) . . . no O25 S6 O9 V2 -92.3(4) . . . no O26 S6 O9 V2 143.3(4) . . . no O11 S6 O9 V2 25.9(5) 3_766 . . no O9 S6 O11 V2 99.9(3) . 3_766 3_766 no O25 S6 O11 V2 -142.4(3) . 3_766 3_766 no O26 S6 O11 V2 -15.0(3) . 3_766 3_766 no