#------------------------------------------------------------------------------ #$Date: 2020-11-19 11:50:36 +0200 (Thu, 19 Nov 2020) $ #$Revision: 259186 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/95/1559539.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_1559539 loop_ _publ_author_name 'Fehrmann, Rasmus' 'Boghosian, Soghomon' 'Papatheodorou, George N.' 'Nielsen, Kurt' 'Berg, Rolf Willestofte' 'Bjerrum, Niels Janniksen' _publ_section_title ; The Crystal Structure of NaV(SO4)2 ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 961 _journal_page_last 964 _journal_paper_doi 10.3891/acta.chem.scand.45-0961 _journal_volume 45 _journal_year 1991 _chemical_formula_moiety 'O8 S2 V, Na' _chemical_formula_sum 'Na O8 S2 V' _chemical_formula_weight 266.055 _chemical_name_common ; NaV(SO4)2 ; _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90. _cell_angle_beta 91.87(2) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 8.020(1) _cell_length_b 5.160(1) _cell_length_c 7.135(2) _cell_volume 295.11(11) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 4.766 _exptl_crystal_density_diffrn 2.99 _exptl_crystal_F_000 260 _refine_ls_number_parameters 36 _refine_ls_number_reflns 830 _refine_ls_R_factor_gt 0.0284 _refine_ls_wR_factor_gt 0.0312 _cod_data_source_file Acta-Chem-Scand-1991-45-961.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 1559539 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,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 _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group V V Uiso 0.00000 0.00000 0.00000 1.000 0.0076(1) . . . . S S Uiso 0.36190(10) 0.00000 0.22160(10) 1.000 0.0080(3) . . . . Na Na Uiso 0.00000 0.00000 0.50000 1.000 0.0272(8) . . . . O1 O Uiso 0.2401(2) 0.00000 0.0622(2) 1.000 0.0118(5) . . . . O2 O Uiso 0.2886(2) 0.00000 0.4021(2) 1.000 0.0198(8) . . . . O3 O Uiso 0.46940(10) 0.2334(2) 0.20260(10) 1.000 0.0146(4) . . . . 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 V O1 180.00 . . 2_555 yes O1 V O3 88.82(4) . . 5_445 yes O1 V O3 91.18(4) . . 6_545 yes O1 V O3 91.18(4) . . 7_555 yes O1 V O3 88.82(4) . . 8_455 yes O1 V O3 91.18(4) 2_555 . 5_445 yes O1 V O3 88.82(4) 2_555 . 6_545 yes O1 V O3 88.82(4) 2_555 . 7_555 yes O1 V O3 91.18(4) 2_555 . 8_455 yes O3 V O3 93.96(4) 5_445 . 6_545 yes O3 V O3 180.00 5_445 . 7_555 yes O3 V O3 86.04(4) 5_445 . 8_455 yes O3 V O3 86.04(4) 6_545 . 7_555 yes O3 V O3 180.00 6_545 . 8_455 yes O3 V O3 93.96(4) 7_555 . 8_455 yes O1 S O2 114.34(10) . . . yes O1 S O3 107.49(6) . . . yes O1 S O3 107.49(6) . . 4_555 yes O2 S O3 109.72(6) . . . yes O2 S O3 109.72(6) . . 4_555 yes O3 S O3 107.87(7) . . 4_555 yes V O1 S 142.65(10) . . . yes V O3 S 134.51(6) 5_555 . . yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag V O1 1.9619(17) . . yes V O1 1.9619(17) . 2_555 yes V O3 2.0163(10) . 5_445 yes V O3 2.0163(10) . 6_545 yes V O3 2.0163(10) . 7_555 yes V O3 2.0163(10) . 8_455 yes S O1 1.4749(17) . . yes S O2 1.4330(17) . . yes S O3 1.4899(11) . . yes S O3 1.4899(11) . 4_555 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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 S O1 V 0.00(2) . . . . no O3 S O1 V -122.06(5) . . . . no