#------------------------------------------------------------------------------ #$Date: 2011-01-03 14:48:23 +0200 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4309364.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_4309364 loop_ _publ_author_name 'Timothy J. Boyle' 'Nicholas L. Andrews' 'Todd M. Alam' 'David R. Tallant' 'Mark A. Rodriguez' 'David Ingersoll' _publ_section_title ; Speciation in the AlCl3/SO2Cl2 Catholyte System ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 5934 _journal_page_last 5940 _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'Al2 Cl6 O4 S2' _chemical_formula_weight 394.78 _chemical_name_systematic ; ? ; _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_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 94.202(17) _cell_angle_beta 106.616(16) _cell_angle_gamma 109.251(15) _cell_formula_units_Z 1 _cell_length_a 6.188(7) _cell_length_b 7.351(8) _cell_length_c 7.816(8) _cell_measurement_temperature 168(2) _cell_volume 316.1(6) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 168(2) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0235 _diffrn_reflns_av_sigmaI/netI 0.0341 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2434 _diffrn_reflns_theta_full 25.70 _diffrn_reflns_theta_max 25.70 _diffrn_reflns_theta_min 2.77 _exptl_absorpt_coefficient_mu 1.810 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.074 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 192 _exptl_crystal_size_max .11 _exptl_crystal_size_min .34 _refine_diff_density_max 0.433 _refine_diff_density_min -0.339 _refine_diff_density_rms 0.078 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 64 _refine_ls_number_reflns 1199 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.076 _refine_ls_R_factor_all 0.0371 _refine_ls_R_factor_gt 0.0294 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.0968P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0732 _refine_ls_wR_factor_ref 0.0768 _reflns_number_gt 1033 _reflns_number_total 1199 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ic050621zsi20050422_073230.cif _[local]_cod_data_source_block tjb116s _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_cell_volume 316.0(6) _cod_database_code 4309364 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Al1 Al 0.29391(13) 0.80173(11) 1.15625(9) 0.0231(2) Uani 1 1 d . . . S1 S 0.38633(11) 0.75372(9) 0.77283(8) 0.02505(18) Uani 1 1 d . . . O1 O 0.3820(3) 0.7677(3) 0.9637(2) 0.0306(4) Uani 1 1 d . . . O2 O 0.5814(3) 0.9379(3) 0.7692(2) 0.0286(4) Uani 1 1 d . . . Cl1 Cl 0.46215(12) 0.67201(10) 1.35508(8) 0.03303(19) Uani 1 1 d . . . Cl2 Cl -0.08116(11) 0.71687(10) 1.08914(10) 0.0371(2) Uani 1 1 d . . . Cl3 Cl 0.07711(13) 0.79712(13) 0.63785(10) 0.0492(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Al1 0.0216(4) 0.0267(4) 0.0217(4) 0.0073(3) 0.0078(3) 0.0085(3) S1 0.0300(4) 0.0238(3) 0.0226(3) 0.0037(2) 0.0097(3) 0.0105(3) O1 0.0335(10) 0.0365(11) 0.0236(9) 0.0071(8) 0.0127(8) 0.0118(9) O2 0.0309(10) 0.0294(10) 0.0281(9) 0.0063(8) 0.0132(8) 0.0110(8) Cl1 0.0405(4) 0.0389(4) 0.0253(3) 0.0132(3) 0.0101(3) 0.0208(3) Cl2 0.0217(3) 0.0422(4) 0.0467(4) 0.0076(3) 0.0114(3) 0.0109(3) Cl3 0.0305(4) 0.0681(6) 0.0426(4) 0.0178(4) 0.0026(3) 0.0165(4) 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' Al Al 0.0645 0.0514 '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' Cl Cl 0.1484 0.1585 '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 Al1 O2 103.75(9) . 2_677 ? O1 Al1 Cl2 112.20(8) . . ? O2 Al1 Cl2 106.55(7) 2_677 . ? O1 Al1 Cl1 108.10(10) . . ? O2 Al1 Cl1 109.14(9) 2_677 . ? Cl2 Al1 Cl1 116.32(6) . . ? O2 S1 O1 106.28(11) . . ? O2 S1 Cl3 102.61(11) . . ? O1 S1 Cl3 102.09(9) . . ? S1 O1 Al1 161.63(13) . . ? S1 O2 Al1 143.44(12) . 2_677 ? 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 Al1 O1 1.769(2) . ? Al1 O2 1.790(3) 2_677 ? Al1 Cl2 2.086(3) . ? Al1 Cl1 2.0867(17) . ? S1 O2 1.496(2) . ? S1 O1 1.496(2) . ? S1 Cl3 2.043(2) . ? O2 Al1 1.790(3) 2_677 ?