#------------------------------------------------------------------------------ #$Date: 2018-08-07 15:33:59 +0100 (Tue, 07 Aug 2018) $ #$Revision: 209447 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006239.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_2006239 loop_ _publ_author_name 'Matsushita, Nobuyuki' 'Kitagawa, Hiroshi' 'Kojima, Norimichi' _publ_contact_author ; Dr. Nobuyuki MATSUSHITA Department of Chemistry College of Arts and Sciences The University of Tokyo Komaba 3-8-1, Meguro Tokyo 153 Japan ; _publ_section_title ; A Three-Dimensional Iodo-Bridged Mixed-Valence Gold(I, III) Compound, Cs~2~Au^I^Au^III^I~6~ ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 663 _journal_page_last 666 _journal_paper_doi 10.1107/S0108270197000279 _journal_volume 53 _journal_year 1997 _chemical_formula_structural 'Cs2 (Au I2)(Au I4)' _chemical_formula_sum 'Au2 Cs2 I6' _chemical_formula_weight 1421.169 _space_group_IT_number 139 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4 2' _symmetry_space_group_name_H-M 'I 4/m m m' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 8.2840(10) _cell_length_b 8.2840(10) _cell_length_c 12.092(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 297 _cell_measurement_theta_max 14.9 _cell_measurement_theta_min 10.1 _cell_volume 829.8(2) _diffrn_ambient_temperature 297 _diffrn_measurement_device 'RIGAKU AFC5S diffractometer' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0441 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1063 _diffrn_reflns_theta_max 35.00 _diffrn_standards_decay_% none _diffrn_standards_interval_count 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 32.94 _exptl_absorpt_correction_T_max 0.1151 _exptl_absorpt_correction_T_min 0.0126 _exptl_absorpt_correction_type 'Gaussian integration method (Busing & Levy, 1957)' _exptl_crystal_colour 'Dark bronze' _exptl_crystal_density_diffrn 5.69 _exptl_crystal_density_meas ? _exptl_crystal_description Plate _exptl_crystal_F_000 1172 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.09 _refine_diff_density_max 1.93 _refine_diff_density_min -2.04 _refine_ls_extinction_coef 'g = 0.26(1) \\times 10^-4^' _refine_ls_extinction_method 'Zachariasen (1967) type I, isotropic Gaussian' _refine_ls_goodness_of_fit_obs 2.66 _refine_ls_matrix_type full _refine_ls_number_parameters 14 _refine_ls_number_reflns 483 _refine_ls_R_factor_obs .0698 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo)+0.0004Fo^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs .0851 _reflns_number_observed 497 _reflns_number_total 573 _reflns_observed_criterion >3sigma(F) _cod_data_source_file oa1010.cif _cod_data_source_block CAI _cod_depositor_comments ; Removing duplicate rows from the ATOM_TYPE loop. Antanas Vaitkus, 2018-08-07 Adding the _atom_site_type_symbol data item. Antanas Vaitkus, 2018-08-07 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)+0.0004Fo^2^]' 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)+0.0004Fo^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_formula_sum 'Cs2 Au2 I6' _cod_database_code 2006239 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2+x,1/2+y,1/2+z -x,+y,+z 1/2-x,1/2+y,1/2+z +x,-y,+z 1/2+x,1/2-y,1/2+z +x,+y,-z 1/2+x,1/2+y,1/2-z -x,-y,+z 1/2-x,1/2-y,1/2+z -x,+y,-z 1/2-x,1/2+y,1/2-z +x,-y,-z 1/2+x,1/2-y,1/2-z -x,-y,-z 1/2-x,1/2-y,1/2-z +y,+x,+z 1/2+y,1/2+x,1/2+z -y,+x,+z 1/2-y,1/2+x,1/2+z +y,-x,+z 1/2+y,1/2-x,1/2+z +y,+x,-z 1/2+y,1/2+x,1/2-z -y,-x,+z 1/2-y,1/2-x,1/2+z -y,+x,-z 1/2-y,1/2+x,1/2-z +y,-x,-z 1/2+y,1/2-x,1/2-z -y,-x,-z 1/2-y,1/2-x,1/2-z 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 Au(1) .0269(5) .0269 .0299(8) .0 .0 .0 Au(2) .0350(6) .0350 .0265(8) .0 .0 .0 I(1) .0414(6) .0414 .0637(12) -.0158(7) .0 .0 I(2) .0547(10) .0547 .0243(10) .0 .0 .0 Cs .0614(12) .0614 .065(2) .0 .0 .0 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_thermal_displace_type Au(1) Au 0 0 0 .0279(6) Uani Au(2) Au .5 .5 0 .0322(7) Uani I(1) I .2258(2) .2258 0 .0488(9) Uani I(2) I .5 .5 .2139(2) .0446(10) Uani Cs Cs 0 .5 .25 .0625(16) Uani loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Au -2.688 8.798 International_Tables_Vol_IV_Table_2.2B Cs -0.644 2.119 International_Tables_Vol_IV_Table_2.2B I -0.726 1.812 International_Tables_Vol_IV_Table_2.2B loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 0 4 2 2 0 2 0 2 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Au(1) I(1) . . 2.646(2) yes Au(1) I(2) . 16 3.460(3) yes Au(2) I(2) . . 2.586(3) yes Au(2) I(1) . . 3.212(2) yes Au(1) Au(2) . 16 6.0460(10) yes Au(1) Au(2) . . 5.8580(10) yes