#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008467.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_2008467 loop_ _publ_author_name 'Minkwitz, Rolf' 'Hirsch, Claudia' _publ_section_title ; Tieftemperaturstruktur von diaquahydrogen(1+) hexachloroantimonat, H~5~O~2~^+^^.^SbCl~6~^{-^} ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 703 _journal_page_last 705 _journal_paper_doi 10.1107/S0108270198018058 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '(H5 O2) [Sb Cl6]' _chemical_formula_moiety 'Cl6 H5 O2 Sb' _chemical_formula_sum 'Cl6 H5 O2 Sb' _chemical_formula_weight 371.49 _chemical_name_common ; Diaquahydrogen(1+) hexachloroantimonat ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 116.74(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.106(2) _cell_length_b 6.8310(10) _cell_length_c 13.411(3) _cell_measurement_reflns_used 22 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 14.99 _cell_measurement_theta_min 8.39 _cell_volume 990.4(4) _computing_cell_refinement 'MACH-3 argus' _computing_data_collection 'MACH-3 argus (Nonius, 19??)' _computing_data_reduction 'NRCVAX (Gabe et al., 1989)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1991)' _computing_publication_material ' SHELXL93, PARST (Nardelli, 1983), PLATON (Spek, 1982)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 173(2) _diffrn_measurement_device MACH-3 _diffrn_measurement_method \w--2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_av_sigmaI/netI 0.062 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 3312 _diffrn_reflns_theta_max 29.96 _diffrn_reflns_theta_min 3.40 _diffrn_standards_decay_% <5 _diffrn_standards_interval_count 500 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu 4.344 _exptl_absorpt_correction_T_max 0.648 _exptl_absorpt_correction_T_min 0.491 _exptl_absorpt_correction_type '\y-scan (North et al., 1968)' _exptl_absorpt_process_details 'Nonius MACH-3 argus' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.491 _exptl_crystal_density_meas ? _exptl_crystal_description parallelepiped _exptl_crystal_F_000 696 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.080 _refine_diff_density_min -0.730 _refine_ls_extinction_coef none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 0.995 _refine_ls_goodness_of_fit_obs 1.074 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 45 _refine_ls_number_reflns 1438 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.995 _refine_ls_restrained_S_obs 1.074 _refine_ls_R_factor_all 0.065 _refine_ls_R_factor_obs .034 _refine_ls_shift/esd_mean 0.002 _refine_ls_shift/su_max -0.013 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0239P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.064 _refine_ls_wR_factor_obs .058 _reflns_number_observed 1018 _reflns_number_total 1438 _reflns_observed_criterion I>2\s(I) _cod_data_source_file jz1325.cif _cod_data_source_block m81c2c _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0239P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0239P)^2^] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 990.4(3) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2008467 _cod_database_fobs_code 2008467 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 Sb1 .01393(8) .02195(11) .01806(9) -.00131(15) .00677(7) .00066(14) Cl1 .0294(3) .0257(4) .0343(4) -.0081(3) .0090(3) -.0045(3) Cl2 .0235(3) .0358(4) .0251(3) .0031(3) .0058(3) .0086(3) Cl3 .0269(3) .0442(6) .0323(3) .0000(3) .0200(2) -.0004(3) O1 .0364(11) .059(2) .0465(13) -.0079(13) .0208(10) -.0083(14) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Sb1 0 0 0 .01814(5) Uani d S 1 . Sb Cl1 .10613(7) .29563(12) .07804(7) .0318(2) Uani d . 1 . Cl Cl2 -.14795(7) .17557(13) -.15451(6) .0301(2) Uani d . 1 . Cl Cl3 -.12320(6) .04257(13) .09451(6) .0320(2) Uani d . 1 . Cl O1 -.0940(2) .5276(5) .1643(2) .0465(8) Uani d . 1 . O H1 0 .511(12) .2500 .09(3) Uiso d S 1 . H H2 -.1705 .5078 .1580 .080 Uiso d . 1 . H H3 -.1248 .5259 .0881 .080 Uiso d . 1 . H 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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl2 Sb1 Cl2 . 5 180.0 no Cl2 Sb1 Cl1 . 5 89.93(4) no Cl2 Sb1 Cl1 5 5 90.07(4) no Cl2 Sb1 Cl1 . . 90.07(4) yes Cl2 Sb1 Cl1 5 . 89.93(4) no Cl1 Sb1 Cl1 5 . 180.0 no Cl2 Sb1 Cl3 . . 89.75(3) yes Cl2 Sb1 Cl3 5 . 90.25(3) no Cl1 Sb1 Cl3 5 . 89.66(3) no Cl1 Sb1 Cl3 . . 90.34(3) yes Cl2 Sb1 Cl3 . 5 90.25(3) no Cl2 Sb1 Cl3 5 5 89.75(3) no Cl1 Sb1 Cl3 5 5 90.34(3) no Cl1 Sb1 Cl3 . 5 89.66(3) no Cl3 Sb1 Cl3 . 5 180.0 no H1 O1 H2 . . 124.4 no H1 O1 H3 . . 142.9 no H2 O1 H3 . . 90.5 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 Sb1 Cl2 . 2.3665(11) yes Sb1 Cl2 5 2.3665(11) no Sb1 Cl1 5 2.3694(9) no Sb1 Cl1 . 2.3694(9) yes Sb1 Cl3 . 2.3700(9) yes Sb1 Cl3 5 2.3700(9) no O1 H1 . 1.205(8) no O1 H2 . .901 no O1 H3 . .917 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1 H1 O1 2 1.205(8) 1.205(8) 2.400(3) 169.16(19) yes O1 H2 Cl2 7_455 0.901 2.512 3.366(3) 158.45 yes O1 H3 Cl1 5_565 0.917 2.637 3.408(3) 142.14 yes