#------------------------------------------------------------------------------ #$Date: 2016-02-20 03:06:23 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/67/2206752.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_2206752 loop_ _publ_author_name 'Timofte, Tudor' 'Mudring, Anja-Verena' _publ_section_title ; Indium(I) tetrachloroaluminate ; _journal_coeditor_code MG6045 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i199 _journal_page_last i200 _journal_paper_doi 10.1107/S1600536805025067 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'In Al Cl4' _chemical_formula_moiety 'Al Cl4, In' _chemical_formula_sum 'Al Cl4 In' _chemical_formula_weight 283.60 _chemical_name_common 'indium(I) tetrachloroaluminate' _chemical_name_systematic ; indium(I) tetrachloroaluminate ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.937(2) _cell_length_b 7.0519(12) _cell_length_c 9.2671(19) _cell_measurement_reflns_used 4273 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 28.31 _cell_measurement_theta_min 2.76 _cell_volume 714.7(2) _computing_cell_refinement X-AREA _computing_data_collection 'X-AREA (Stoe & Cie, 2002)' _computing_data_reduction 'X-RED (Stoe & Cie, 2001)' _computing_molecular_graphics 'DIAMOND (Brandenburg, 1996)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Stoe IPDS-II' _diffrn_measurement_method '2\% \f' _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 0.0366 _diffrn_reflns_av_sigmaI/netI 0.0141 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 22140 _diffrn_reflns_theta_full 32.22 _diffrn_reflns_theta_max 32.22 _diffrn_reflns_theta_min 2.88 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 4.797 _exptl_absorpt_correction_T_max 0.6093 _exptl_absorpt_correction_T_min 0.3529 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; [X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)] ; _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 2.636 _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 520 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.014 _refine_diff_density_min -0.953 _refine_ls_extinction_coef 0.017(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_matrix_type full _refine_ls_number_parameters 35 _refine_ls_number_reflns 1353 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.089 _refine_ls_R_factor_all 0.0966 _refine_ls_R_factor_gt 0.0508 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.8739P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1543 _refine_ls_wR_factor_ref 0.1738 _reflns_number_gt 720 _reflns_number_total 1353 _reflns_threshold_expression I>2\s(I) _cod_data_source_file mg6045.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2206752 _cod_database_fobs_code 2206752 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol In 0.31448(8) 0.2500 0.68576(12) 0.1199(6) Uani d S 1 In Cl1 0.7228(3) 0.7500 0.9474(3) 0.0952(9) Uani d S 1 Cl Al 0.56727(19) 0.7500 0.8111(2) 0.0477(5) Uani d S 1 Al Cl2 0.57498(15) 0.9936(2) 0.67625(16) 0.0780(5) Uani d . 1 Cl Cl3 0.4017(3) 0.7500 0.9276(4) 0.1233(12) Uani d S 1 Cl 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 In 0.0668(5) 0.1646(11) 0.1284(10) 0.000 0.0027(4) 0.000 Cl1 0.0991(18) 0.1020(18) 0.0847(16) 0.000 -0.0494(14) 0.000 Al 0.0510(10) 0.0473(10) 0.0449(9) 0.000 -0.0017(8) 0.000 Cl2 0.0799(10) 0.0670(8) 0.0872(10) -0.0059(7) -0.0122(7) 0.0294(7) Cl3 0.097(2) 0.155(3) 0.118(2) 0.000 0.0568(18) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 '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' 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 Cl3 Al Cl1 . . 112.59(16) yes Cl3 Al Cl2 . 8_575 109.58(10) no Cl1 Al Cl2 . 8_575 108.58(9) no Cl3 Al Cl2 . . 109.58(10) yes Cl1 Al Cl2 . . 108.58(9) yes Cl2 Al Cl2 8_575 . 107.81(12) yes 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 Al Cl1 . 2.119(3) yes Al Cl2 8_575 2.1256(17) no Al Cl2 . 2.1256(17) yes Al Cl3 . 2.108(3) yes