#------------------------------------------------------------------------------ #$Date: 2016-02-20 03:06:23 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/68/2206809.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_2206809 loop_ _publ_author_name 'Matsushita, Nobuyuki' 'Tanaka, Atsushi' 'Kojima, Norimichi' _publ_section_title ; A three-dimensional iodo-bridged mixed-valence gold(I,III) compound, Rb~2~[Au^I^I~2~][Au^III^I~4~] ; _journal_coeditor_code WM6086 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i201 _journal_page_last i203 _journal_paper_doi 10.1107/S1600536805025432 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'Rb2 [Au I2] [Au I4]' _chemical_formula_moiety 'Au I2 - , Au I4 - , 2(Rb +)' _chemical_formula_sum 'Au2 I6 Rb2' _chemical_formula_weight 1326.28 _chemical_name_systematic ; Dirubidium diiodoaurate(I) tetraiodoaurate(III) ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-I 2y' _symmetry_space_group_name_H-M 'I 1 2/m 1' _atom_sites_solution_primary heavy _cell_angle_alpha 90.00 _cell_angle_beta 99.53(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 8.725(2) _cell_length_b 7.9320(10) _cell_length_c 11.969(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 14.76 _cell_measurement_theta_min 10.03 _cell_volume 816.9(3) _computing_cell_refinement 'Rigaku/AFC Diffractometer Control Software' _computing_data_collection 'Rigaku/AFC Diffractometer Control Software (Rigaku, 1987)' _computing_data_reduction 'Rigaku/AFC Diffractometer Control Software' _computing_molecular_graphics 'DIAMOND (Brandenburg, 2005)' _computing_publication_material 'PLATON (Spek, 2003)' _computing_structure_refinement 'SHELX76 (Sheldrick, 1976)' _computing_structure_solution 'UNICS3 (Sakurai & Kobayashi, 1979)' _diffrn_ambient_temperature 295 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.886 _diffrn_measurement_device 'Rigaku AFC-5S' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray sealed tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0097 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 1793 _diffrn_reflns_theta_full 30.00 _diffrn_reflns_theta_max 32.49 _diffrn_reflns_theta_min 2.69 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 50 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu 34.88 _exptl_absorpt_correction_T_max 0.1566 _exptl_absorpt_correction_T_min 0.0510 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(Coppens et al., 1965)' _exptl_crystal_colour gold _exptl_crystal_density_diffrn 5.39 _exptl_crystal_description plate _exptl_crystal_F_000 1100 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _refine_diff_density_max 3.08 _refine_diff_density_min -3.89 _refine_ls_extinction_coef 0.00046(8) _refine_ls_extinction_expression Fc^*^=kFc[1-0.0001xFc^2^/sin(\q)] _refine_ls_extinction_method 'SHELX76 (Sheldrick, 1976)' _refine_ls_goodness_of_fit_ref 1.7201 _refine_ls_matrix_type full _refine_ls_number_parameters 31 _refine_ls_number_reflns 1098 _refine_ls_number_restraints 0 _refine_ls_R_factor_gt 0.0661 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo)+0.0012Fo^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0971 _reflns_number_gt 1098 _reflns_number_total 1390 _reflns_threshold_expression F>3\s(F) _cod_data_source_file wm6086.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' 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 The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'I 2/m' _cod_database_code 2206809 _cod_database_fobs_code 2206809 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' '-x, -y, -z' 'x, -y, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' '-x+1/2, -y+1/2, -z+1/2' '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 Au1 0.0302(8) 0.0238(7) 0.0294(9) 0.000 0.0039(6) 0.000 Au2 0.0391(9) 0.0463(9) 0.0252(8) 0.000 0.0064(6) 0.000 Rb 0.065(3) 0.069(3) 0.070(3) 0.000 -0.006(2) 0.000 I1 0.0490(9) 0.0378(8) 0.0611(11) -0.0151(7) -0.0007(8) 0.0014(7) I2 0.0545(13) 0.0653(15) 0.0249(10) 0.000 0.0065(9) 0.000 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_type_symbol Au1 0.0000 0.0000 0.0000 0.0279(5) Uani d S 1 Au Au2 0.5000 0.5000 0.0000 0.0367(5) Uani d S 1 Au Rb -0.0029(5) 0.5000 0.2328(4) 0.0699(17) Uani d S 1 Rb I1 0.2180(2) 0.2344(2) 0.03572(16) 0.0504(5) Uani d . 1 I I2 0.5679(3) 0.5000 0.21716(18) 0.0482(7) Uani d S 1 I loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Au Au3+ -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au1+ -2.0133 8.8922 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I- -0.7260 1.8120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rb Rb+ -1.0440 2.9730 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 0 4 -3 0 1 2 -2 0 0 -4 0 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag I1 Au1 I1 4 89.39(6) y I1 Au1 I1 2 90.61(6) y I1 Au1 I2 5_444 85.68(5) y I1 Au1 I2 6_545 94.32(5) y I2 Au2 I1 . 85.49(6) y I2 Au2 I1 2_655 94.51(6) y I1 Au2 I1 4_565 78.77(5) y I1 Au2 I1 2_655 101.23(5) y Au1 I1 Au2 . 162.59(7) y Au2 I2 Au1 5 157.33(10) y 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 Au1 I1 . . 2.6435(19) y Au1 I2 . 7 3.532(2) y Au2 I2 . . 2.568(2) y Au2 I1 . . 3.320(2) y Au1 Au2 . . 5.896(2) n Au1 Au2 5 . 5.984(2) n