#------------------------------------------------------------------------------ #$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/83/2208366.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2208366 loop_ _publ_author_name 'Allan, David R.' _publ_section_title ; Sodium peroxodisulfate ; _journal_coeditor_code JH6041 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i44 _journal_page_last i46 _journal_paper_doi 10.1107/S1600536806004302 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac '2Na +, O8 S2 2-' _chemical_formula_moiety '2Na +, O8 S2 2-' _chemical_formula_sum 'Na2 O8 S2' _chemical_formula_weight 238.11 _chemical_name_systematic ; disodium peroxodisulfate ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_primary direct _cell_angle_alpha 101.871(7) _cell_angle_beta 103.337(7) _cell_angle_gamma 97.418(7) _cell_formula_units_Z 1 _cell_length_a 4.780(2) _cell_length_b 5.575(2) _cell_length_c 6.091(3) _cell_measurement_reflns_used 680 _cell_measurement_temperature 150 _cell_measurement_theta_max 57 _cell_measurement_theta_min 7 _cell_volume 151.88(11) _computing_cell_refinement SAINT _computing_data_collection 'SMART (Bruker--Nonius, 2001)' _computing_data_reduction 'SAINT (Bruker--Nonius, 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS and PLATON (Spek, 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_full 0.970 _diffrn_measured_fraction_theta_max 0.869 _diffrn_measurement_device_type 'Bruker SMART' _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1326 _diffrn_reflns_theta_full 25.100 _diffrn_reflns_theta_max 28.850 _diffrn_reflns_theta_min 3.545 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.024 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_correction_T_min 0.67 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 2004)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.603 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 118 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.48 _refine_diff_density_min -0.42 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0642 _refine_ls_matrix_type full _refine_ls_number_parameters 56 _refine_ls_number_reflns 590 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0450 _refine_ls_R_factor_gt 0.0383 _refine_ls_shift/su_max 0.000217 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; modified Chebychev polynomial (Watkin, 1994; Prince, 1982) with the coefficients 1.89, -1.11, 1.17 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0352 _refine_ls_wR_factor_gt 0.0336 _refine_ls_wR_factor_ref 0.0336 _reflns_number_gt 590 _reflns_number_total 696 _reflns_threshold_expression I>2\s(I) _cod_data_source_file jh6041.cif _cod_data_source_block I _cod_original_cell_volume 151.89(11) _cod_original_sg_symbol_H-M 'P -1 ' _cod_database_code 2208366 _cod_database_fobs_code 2208366 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _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_type_symbol Na1 0.0359(2) 0.31397(19) 0.20685(18) 0.0131 Uani 1.0000 Na S1 0.61154(13) 0.78124(11) 0.24744(11) 0.0080 Uani 1.0000 S O1 0.5785(4) 1.0388(3) 0.4180(3) 0.0143 Uani 1.0000 O O2 0.7722(4) 0.8959(3) 0.1113(3) 0.0113 Uani 1.0000 O O3 0.3176(4) 0.6526(3) 0.1263(3) 0.0111 Uani 1.0000 O O4 0.7701(4) 0.6451(3) 0.3949(3) 0.0130 Uani 1.0000 O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Na1 0.0141(5) 0.0136(5) 0.0102(5) 0.0005(4) 0.0012(4) 0.0032(4) S1 0.0088(3) 0.0082(3) 0.0068(3) 0.00165(19) 0.0025(2) 0.00122(19) O1 0.0223(10) 0.0094(8) 0.0132(9) -0.0009(7) 0.0125(8) 0.0006(7) O2 0.0135(9) 0.0106(8) 0.0112(8) 0.0013(7) 0.0063(7) 0.0031(6) O3 0.0099(9) 0.0106(8) 0.0114(8) 0.0004(7) 0.0016(7) 0.0017(7) O4 0.0119(9) 0.0165(9) 0.0116(9) 0.0046(7) 0.0013(7) 0.0065(7) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.0106 0.0060 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Na 0.0362 0.0249 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.1246 0.1234 'International Tables Vol C 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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 S1 O2 . . 97.30(11) yes O1 S1 O3 . . 105.92(11) yes O1 S1 O4 . . 106.87(11) yes O2 S1 O3 . . 115.78(12) yes O2 S1 O4 . . 115.65(12) yes O3 S1 O4 . . 113.08(11) yes O1 O1 S1 2_676 . 106.26(17) yes O4 Na1 O3 2_666 2_565 154.76(8) no O4 Na1 O2 2_666 1_445 97.98(8) no O3 Na1 O2 2_565 1_445 83.62(7) no O4 Na1 O2 2_666 2_665 126.29(8) no O3 Na1 O2 2_565 2_665 78.77(7) no O2 Na1 O2 1_445 2_665 77.56(7) no O4 Na1 O4 2_666 1_455 77.36(7) no O3 Na1 O4 2_565 1_455 79.00(7) no O2 Na1 O4 1_445 1_455 113.94(8) no O2 Na1 O4 2_665 1_455 153.52(7) no O4 Na1 Na1 2_666 2_565 139.91(7) no O3 Na1 Na1 2_565 2_565 41.42(5) no O2 Na1 Na1 1_445 2_565 121.43(7) no O2 Na1 Na1 2_665 2_565 73.92(6) no O4 Na1 Na1 1_455 2_565 79.90(6) no O4 Na1 O3 2_666 . 103.99(8) no O3 Na1 O3 2_565 . 82.92(8) no O2 Na1 O3 1_445 . 153.31(8) no O2 Na1 O3 2_665 . 77.27(7) no O4 Na1 O3 1_455 . 85.88(8) no Na1 Na1 O3 2_565 . 41.50(5) no Na1 O2 Na1 1_665 2_665 102.44(7) no Na1 O2 S1 1_665 . 127.66(11) no Na1 O2 S1 2_665 . 127.67(11) no Na1 O3 Na1 . 2_565 97.08(8) no Na1 O3 S1 . . 128.52(11) no Na1 O3 S1 2_565 . 134.38(11) no Na1 O4 Na1 2_666 1_655 102.64(7) no Na1 O4 S1 2_666 . 137.82(12) no Na1 O4 S1 1_655 . 117.76(11) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 O1 . 1.6392(19) yes S1 O2 . 1.4389(18) yes S1 O3 . 1.4408(19) yes S1 O4 . 1.4396(19) yes O1 O1 2_676 1.479(3) yes Na1 O3 . 2.376(2) yes Na1 O3 2_565 2.380(2) yes Na1 O2 1_445 2.389(2) yes Na1 O2 2_665 2.476(2) yes Na1 O4 2_666 2.340(2) yes Na1 O4 1_455 2.596(2) yes Na1 Na1 2_565 3.565(2) no