#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/97/2019711.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_2019711 loop_ _publ_author_name 'Berger, Matthias' 'Auner, Norbert' 'Bolte, Michael' _publ_section_title ; Hexabromo- and hexaiododisilane: small and simple molecules showing completely different crystal structures ; _journal_coeditor_code QS3044 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1088 _journal_page_last 1091 _journal_paper_doi 10.1107/S2053229614022992 _journal_volume 70 _journal_year 2014 _chemical_formula_iupac 'Br6 Si2' _chemical_formula_moiety 'Br6 Si2' _chemical_formula_sum 'Br6 Si2' _chemical_formula_weight 535.64 _chemical_name_systematic ; hexabromodisilane ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL97 _cell_angle_alpha 90.00 _cell_angle_beta 108.488(12) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 6.6327(10) _cell_length_b 11.4385(14) _cell_length_c 7.5069(12) _cell_measurement_reflns_used 1784 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25.9 _cell_measurement_theta_min 3.6 _cell_volume 540.14(14) _computing_cell_refinement ; X-AREA (Stoe & Cie, 2001) ; _computing_data_collection ; X-AREA (Stoe & Cie, 2001) ; _computing_data_reduction ; X-AREA (Stoe & Cie, 2001) ; _computing_molecular_graphics ; XP (Sheldrick, 2008) ; _computing_publication_material ; SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL97 (Sheldrick, 2008) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Stoe IPDS II two-circle' _diffrn_measurement_method \w _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 0.1274 _diffrn_reflns_av_sigmaI/netI 0.1837 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 2090 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_theta_min 3.56 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 22.446 _exptl_absorpt_correction_T_max 0.5524 _exptl_absorpt_correction_T_min 0.1070 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [MULABS (Spek, 2009; Blessing, 1995)] ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 3.293 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 476 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.03 _refine_diff_density_max 2.438 _refine_diff_density_min -2.629 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_matrix_type full _refine_ls_number_parameters 22 _refine_ls_number_reflns 499 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.019 _refine_ls_R_factor_all 0.1056 _refine_ls_R_factor_gt 0.0930 _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^)+(0.1321P)^2^+] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2090 _refine_ls_wR_factor_ref 0.2178 _reflns_number_gt 388 _reflns_number_total 499 _reflns_threshold_expression I>2\s(I) _iucr_refine_instructions_details ; TITL au119 in C2/m CELL 0.71073 6.6327 11.4385 7.5069 90.000 108.488 90.000 ZERR 2 0.0010 0.0014 0.0012 0.000 0.012 0.000 LATT 7 SYMM - X , Y , - Z SFAC Br Si UNIT 12 4 TEMP-100 SIZE.18 .16 .03 REM colourless plate SHEL999. .84 L.S. 10 FMAP 2 PLAN 10 ACTA50 BOND $H CONF WGHT 0.132100 FVAR 0.24635 BR1 1 0.741616 0.000000 0.257174 10.50000 0.03109 0.03480 = 0.04516 0.00000 0.02462 0.00000 BR2 1 0.264618 0.156228 0.229936 11.00000 0.04006 0.01896 = 0.04933 0.00851 0.01735 0.01098 SI1 2 0.452300 0.000000 0.337830 10.50000 0.02138 0.00461 = 0.02935 0.00000 0.01080 0.00000 HKLF 4 ; _cod_data_source_file qs3044sup1.cif _cod_data_source_block au119 _cod_depositor_comments 'Adding full bibliography for 2019711--2019712.cif.' _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 2019711 _cod_database_fobs_code 2019711 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_type_symbol _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_symmetry_multiplicity Br Br1 0.7416(3) 0.0000 0.2572(3) 0.0341(8) Uani d S 1 2 Br Br2 0.2646(3) 0.15623(13) 0.2299(2) 0.0354(8) Uani d . 1 1 Si Si1 0.4523(8) 0.0000 0.3378(6) 0.0178(12) Uani d S 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 Br1 0.0311(16) 0.0348(14) 0.0452(14) 0.000 0.0246(11) 0.000 Br2 0.0401(14) 0.0190(9) 0.0493(11) 0.0110(6) 0.0173(8) 0.0085(5) Si1 0.021(3) 0.005(2) 0.029(2) 0.000 0.0108(19) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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 Br2 Si1 Br2 6 . 110.0(2) Br2 Si1 Br1 6 . 110.16(14) Br2 Si1 Br1 . . 110.16(14) Br2 Si1 Si1 6 5_656 108.92(18) Br2 Si1 Si1 . 5_656 108.92(18) Br1 Si1 Si1 . 5_656 108.7(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Br1 Si1 . 2.188(5) Br2 Si1 . 2.182(3) Si1 Br2 6 2.182(3) Si1 Si1 5_656 2.313(9)