#------------------------------------------------------------------------------ #$Date: 2017-06-16 10:56:12 +0300 (Fri, 16 Jun 2017) $ #$Revision: 197885 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/85/7228504.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_7228504 loop_ _publ_author_name 'Mootz, Dietrich' 'Merschenz-Quack, Angelika' _publ_section_title ; On the highest hydrates of sulfuric acid : formation and structure of H2SO4 . 6.6 H2O and H2SO4 . 8 H2O ; _journal_name_full 'Zeitschrift fur Naturforschung B' _journal_page_first 1231 _journal_page_last 1236 _journal_paper_doi 10.1515/znb-1987-1004 _journal_volume 42 _journal_year 1987 _chemical_formula_sum 'H15 O10.5 S' _chemical_formula_weight 215.177 _space_group_IT_number 8 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 8 _symmetry_space_group_name_Hall 'C -2y' _symmetry_space_group_name_H-M 'C 1 m 1' _cell_angle_alpha 90. _cell_angle_beta 112.26(1) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 6.287(1) _cell_length_b 26.876(5) _cell_length_c 5.936(1) _cell_volume 928.3(3) _diffrn_ambient_temperature 189 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.38 _exptl_crystal_density_diffrn 1.54 _exptl_crystal_F_000 460 _refine_ls_number_parameters 1381 _refine_ls_number_reflns 169 _refine_ls_R_factor_all 0.019 _refine_ls_R_factor_gt 0.018 _refine_ls_wR_factor_gt 0.025 _refine_ls_wR_factor_ref 0.025 _cod_data_source_file Z-Naturforsch-1987-42b-1231-1236-1.cif _cod_data_source_block H2SO4-6.5H2O _cod_depositor_comments ; (H5O2)(H7O3)SO4 . 1.5 H2O ; _cod_original_sg_symbol_H-M 'C m' _cod_database_code 7228504 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z 3 1/2+x,1/2+y,z 4 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 S S Uiso 0.25000 0.37102(1) 0.00000 1.000 0.0141(1) . . . . O1 O Uiso 0.1307(2) 0.41936(3) -0.0885(2) 1.000 0.0199(3) . . . . O2 O Uiso 0.19550(10) 0.33761(3) -0.2141(2) 1.000 0.0203(3) . . . . O3 O Uiso 0.4997(2) 0.37965(4) 0.1103(2) 1.000 0.0243(3) . . . . O4 O Uiso 0.1665(2) 0.34895(3) 0.1778(2) 1.000 0.0257(3) . . . . OW1 O Uiso 0.0185(2) 0.21805(3) -0.2566(2) 1.000 0.0244(3) . . . . OW2 O Uiso 0.2574(2) 0.24942(3) 0.1477(2) 1.000 0.0215(3) . . . . OW3 O Uiso 0.2467(2) 0.18307(3) 0.4860(2) 1.000 0.0204(3) . . . . OW4 O Uiso 0.3199(3) 0.00000 0.2081(3) 1.000 0.0289(4) . . . . OW5 O Uiso 0.5240(3) 0.07605(4) 0.4078(2) 1.000 0.0356(4) . . . . OW6 O Uiso -0.1200(2) 0.00000 0.1500(2) 1.000 0.0224(4) . . . . OW7 O Uiso -0.0289(3) 0.00000 0.6245(3) 1.000 0.0284(4) . . . . OW8 O Uiso 0.1609(2) 0.08076(4) 0.7841(2) 1.000 0.0257(3) . . . . H11 H Uiso -0.081(6) 0.2002(10) -0.258(5) 1.000 0.053(8) . . . . H12 H Uiso 0.110(7) 0.2249(13) -0.099(8) 1.000 0.071(10) . . . . H13 H Uiso 0.089(5) 0.2072(9) -0.348(5) 1.000 0.039(6) . . . . H21 H Uiso 0.226(4) 0.2749(9) 0.173(4) 1.000 0.024(4) . . . . H22 H Uiso 0.258(4) 0.2336(10) 0.251(5) 1.000 0.034(5) . . . . H31 H Uiso 0.369(4) 0.1717(8) 0.563(4) 1.000 0.028(5) . . . . H32 H Uiso 0.199(6) 0.1562(13) 0.418(7) 1.000 0.062(9) . . . . H41 H Uiso 0.387(5) 0.0272(10) 0.278(5) 1.000 0.043(6) . . . . H42 H Uiso 0.185(9) 0.00000 0.210(8) 1.000 0.051(10) . . . . H51 H Uiso 0.570(6) 0.0751(12) 0.551(7) 1.000 0.057(9) . . . . H52 H Uiso 0.568(5) 0.0960(10) 0.350(5) 1.000 0.036(5) . . . . H6 H Uiso -0.195(5) 0.0230(9) 0.080(4) 1.000 0.037(5) . . . . H71 H Uiso -0.041(7) 0.00000 0.490(8) 1.000 0.046(9) . . . . H72 H Uiso 0.034(5) 0.0299(10) 0.690(5) 1.000 0.041(6) . . . . H81 H Uiso 0.306(6) 0.0786(11) 0.822(6) 1.000 0.048(8) . . . . H82 H Uiso 0.123(5) 0.0929(10) 0.896(5) 1.000 0.039(6) . . . . 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 S O2 107.61(6) . . . yes O1 S O3 109.17(7) . . . yes O1 S O4 109.60(6) . . . yes O2 S O3 109.69(5) . . . yes O2 S O4 109.93(5) . . . yes O3 S O4 110.78(7) . . . yes H11 OW1 H12 109(3) . . . no H11 OW1 H13 112(3) . . . no H12 OW1 H13 116(3) . . . no H21 OW2 H22 106(3) . . . no H31 OW3 H32 92(3) . . . no H41 OW4 H42 107(3) . . . no H41 OW4 H41 115(3) . . 2_555 no H41 OW4 H42 107(3) 2_555 . . no H51 OW5 H52 118(3) . . . no H6 OW6 H6 103(3) . . 2_555 no H71 OW7 H72 107(2) . . . no H71 OW7 H72 107(2) . . 2_555 no H72 OW7 H72 123(3) . . 2_555 no H81 OW8 H82 114(3) . . . no 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 S O1 1.4926(10) . . yes S O2 1.4863(10) . . yes S O3 1.4725(13) . . yes S O4 1.4701(12) . . yes OW1 H11 0.79(3) . . no OW1 H12 0.91(4) . . no OW1 H13 0.87(3) . . no OW2 H21 0.74(2) . . no OW2 H22 0.75(3) . . no OW3 H31 0.79(2) . . no OW3 H32 0.83(4) . . no OW4 H41 0.87(3) . . no OW4 H42 0.85(6) . . no OW4 H41 0.87(3) . 2_555 no OW5 H51 0.79(4) . . no OW5 H52 0.74(3) . . no OW6 H6 0.79(2) . . no OW6 H6 0.79(2) . 2_555 no OW7 H71 0.77(4) . . no OW7 H72 0.92(3) . . no OW7 H72 0.92(3) . 2_555 no OW8 H81 0.86(4) . . no OW8 H82 0.85(3) . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag OW6 H6 O1 0.79(2) 1.94(3) 2.7344(13) 178(4) 4_455 yes OW1 H11 O2 0.79(3) 1.83(4) 2.6102(15) 171(3) 4_455 yes OW1 H12 OW2 0.91(4) 1.55(4) 2.4486(16) 167(4) . yes OW1 H13 OW3 0.87(3) 1.77(3) 2.6339(18) 176(3) 1_554 yes OW2 H21 O4 0.74(2) 2.03(2) 2.7552(13) 166(2) . yes OW2 H22 OW3 0.75(3) 1.97(3) 2.7054(15) 171(3) . yes OW3 H31 O2 0.79(2) 1.99(2) 2.7630(16) 164(2) 4_556 yes OW3 H32 O3 0.83(4) 2.03(4) 2.7573(16) 147(4) 4_455 yes OW4 H41 OW5 0.87(3) 1.60(3) 2.4652(16) 177(3) . yes OW4 H42 OW6 0.85(6) 1.81(6) 2.654(2) 169(4) . yes OW5 H51 O1 0.79(4) 2.03(4) 2.8081(17) 169(4) 4_556 yes OW5 H52 O4 0.74(3) 2.02(3) 2.7670(18) 176(3) 4_555 yes OW7 H71 OW6 0.77(4) 1.89(4) 2.653(2) 171(5) . yes OW7 H72 OW8 0.92(3) 1.58(3) 2.4852(15) 173(3) . yes OW8 H81 O1 0.86(4) 1.91(4) 2.7575(19) 174(3) 4_556 yes