#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004953.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_2004953 loop_ _publ_author_name 'Jansen, M.' 'Friede, B.' _publ_contact_author ; Prof. Dr Martin Jansen Institut f\"ur Anorganische Chemie der Universit\"at Bonn Gerhard-Domagk-Strasse 1 53121 Bonn Germany ; _publ_section_title ; Hexaiododisilane ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1333 _journal_page_last 1334 _journal_paper_doi 10.1107/S0108270196000820 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'I6 Si2' _chemical_formula_weight 817.58 _chemical_melting_point 523 _chemical_name_common Hexaiododisilane _chemical_name_systematic Hexaiododisilane _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' _audit_creation_method SHELXL-93 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 13.702(2) _cell_length_b 12.498(2) _cell_length_c 7.8940(10) _cell_measurement_reflns_used 21 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30 _cell_measurement_theta_min 0 _cell_volume 1351.8(3) _computing_cell_refinement 'CAD4 Software: CELDIM' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'CAD4 Software: CADSHELL' _computing_molecular_graphics 'ORTEP (Johnson, 1971)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method 'variable \w/2\q 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 0.0290 _diffrn_reflns_av_sigmaI/netI 0.0331 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3665 _diffrn_reflns_theta_max 30.01 _diffrn_reflns_theta_min 2.97 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 13.907 _exptl_absorpt_correction_T_max 0.0754 _exptl_absorpt_correction_T_min 0.0249 _exptl_absorpt_correction_type 'numeric (SHELX76; Sheldrick, 1976)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 4.017 _exptl_crystal_description needle _exptl_crystal_F_000 1384 _exptl_crystal_size_max 1 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.745 _refine_diff_density_min -2.225 _refine_ls_extinction_coef 0.0019(2) _refine_ls_extinction_method 'SHELXL-93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_all 1.232 _refine_ls_goodness_of_fit_obs 1.306 _refine_ls_matrix_type full _refine_ls_number_parameters 44 _refine_ls_number_reflns 1964 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.232 _refine_ls_restrained_S_obs 1.306 _refine_ls_R_factor_all 0.0710 _refine_ls_R_factor_obs 0.0608 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0765P)^2^+10.7170P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1712 _refine_ls_wR_factor_obs 0.1650 _reflns_number_total 1964 _[local]_cod_data_source_file br1117.cif _[local]_cod_data_source_block Si2I6 _[local]_cod_chemical_formula_sum_orig 'Si2 I6' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0765P)^2^+10.7170P] 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^)+(0.0765P)^2^+10.7170P] 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 1351.8(4) _cod_database_code 2004953 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -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 I1 0.0628(5) 0.0421(4) 0.0631(5) -0.0157(3) -0.0068(3) -0.0068(3) I2 0.0588(4) 0.0402(4) 0.0706(5) 0.0135(3) -0.0044(3) 0.0114(3) I3 0.0511(6) 0.0627(6) 0.0522(5) 0.000 0.0147(4) 0.000 I4 0.0492(5) 0.0626(6) 0.0500(5) 0.000 0.0122(4) 0.000 Si1 0.042(2) 0.0287(14) 0.0343(14) 0.000 0.0004(12) 0.000 Si2 0.0377(15) 0.0276(13) 0.0365(14) 0.000 -0.0024(11) 0.000 loop_ _atom_site_label _atom_site_occupancy _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_type_symbol I1 1 .24321(5) .41001(5) .11088(10) .0560(3) Uani d . I I2 1 .00717(5) .41080(5) -0.27616(10) .0565(3) Uani d . I I3 1 -.00093(6) .2500 .22388(13) .0553(3) Uani d S I I4 1 .24813(6) .2500 -0.39933(12) .0539(3) Uani d S I Si1 1 .1479(2) .2500 .0569(4) .0349(6) Uani d S Si Si2 1 .1019(2) .2500 -0.2264(4) .0339(6) Uani d S Si loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 Si2 Si1 I1 . 7_565 108.37(10) yes Si2 Si1 I1 . . 108.37(10) yes I1 Si1 I1 7_565 . 111.01(13) yes Si2 Si1 I3 . . 107.2(2) yes I1 Si1 I3 7_565 . 110.88(9) yes I1 Si1 I3 . . 110.88(9) yes Si1 Si2 I4 . . 108.5(2) yes Si1 Si2 I2 . 7_565 107.50(10) yes I4 Si2 I2 . 7_565 110.57(9) yes Si1 Si2 I2 . . 107.50(10) yes I4 Si2 I2 . . 110.57(9) yes I2 Si2 I2 7_565 . 112.00(13) 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 Si1 I1 . 2.427(2) yes Si2 I2 . 2.425(2) yes Si1 I3 . 2.428(3) yes Si2 I4 . 2.424(3) yes Si1 Si2 . 2.323(4) yes Si1 I1 7_565 2.427(2) yes Si2 I2 7_565 2.424(2) yes