#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006514.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_2006514 loop_ _publ_author_name 'Mitzel, Norbert W.' 'Riede, J\"urgen' 'Schmidbaur, Hubert' _publ_section_title ; 1,1,1,4,4,4-Hexachloro-1,4-disilabutane ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1335 _journal_page_last 1337 _journal_paper_doi 10.1107/S0108270197005866 _journal_volume 53 _journal_year 1997 _chemical_formula_structural Cl3Si-CH2-CH2-SiCl3 _chemical_formula_sum 'C2 H4 Cl6 Si2' _chemical_formula_weight 296.93 _chemical_melting_point 24 _chemical_name_common Bis(trichlorosilyl)ethane _chemical_name_systematic ; 1,1,1,4,4,4-Hexachloro-1,4-disilabutane ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 92.320(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 6.2310(10) _cell_length_b 9.4470(10) _cell_length_c 9.3940(10) _cell_measurement_reflns_used 96 _cell_measurement_temperature 205(2) _cell_measurement_theta_max 21 _cell_measurement_theta_min 18 _cell_volume 552.52(12) _computing_molecular_graphics SHELXTL/PC _computing_publication_material SHELXL93 _computing_structure_refinement SHELXL93 _computing_structure_solution 'SHELXTL/PC (Sheldrick, 1992)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Enraf-Nonius CAD4 diffractometer' _diffrn_measurement_method ; \w scans ; _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0128 _diffrn_reflns_av_sigmaI/netI 0.0138 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1259 _diffrn_reflns_theta_max 26.94 _diffrn_reflns_theta_min 3.06 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.706 _exptl_absorpt_correction_T_max 0.599 _exptl_absorpt_correction_T_min 0.533 _exptl_absorpt_correction_type '\y scans (North, Phillips & Mathews, 1968)' _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.785 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 292 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.30 _refine_diff_density_max 0.310 _refine_diff_density_min -0.171 _refine_ls_extinction_coef 0.058(3) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_all 1.120 _refine_ls_goodness_of_fit_obs 1.145 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 55 _refine_ls_number_reflns 1181 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.355 _refine_ls_restrained_S_obs 1.145 _refine_ls_R_factor_all 0.0232 _refine_ls_R_factor_obs .0190 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.1264P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0619 _refine_ls_wR_factor_obs .0500 _reflns_number_observed 1085 _reflns_number_total 1190 _reflns_observed_criterion >2sigma(I) _cod_data_source_file ln1006.cif _cod_data_source_block micl _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2006514 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 Si1 .0283(2) .0229(2) .0226(2) .00045(14) .00101(14) -.00108(14) C1 .0312(8) .0327(8) .0312(7) .0003(6) -.0015(6) -.0084(6) Cl1 .0462(2) .0280(2) .0511(2) -.0057(2) .0059(2) .0076(2) Cl2 .0303(2) .0453(2) .0467(2) .0030(2) .0070(2) -.0037(2) Cl3 .0497(2) .0478(3) .0273(2) .0026(2) -.0065(2) .00629(15) 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_disorder_group _atom_site_type_symbol Si1 .13535(6) .84311(4) .34415(4) .02462(12) Uani d . 1 . Si C1 .1158(2) .9797(2) .4837(2) .0318(3) Uani d . 1 . C Cl1 -.00340(7) .65955(4) .40238(5) .04163(14) Uani d . 1 . Cl Cl2 .44841(6) .80479(5) .30693(5) .04061(14) Uani d . 1 . Cl Cl3 -.01416(7) .90569(5) .15966(4) .04180(14) Uani d . 1 . Cl H1 .202(4) 1.057(3) .456(2) .057(6) Uiso d . 1 . H H2 .193(3) .946(2) .568(2) .043(5) Uiso d . 1 . H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 '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' Cl Cl 0.1484 0.1585 '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 _geom_angle_publ_flag C1 Si1 Cl1 . 111.44(6) y C1 Si1 Cl2 . 109.80(5) y C1 Si1 Cl3 . 111.27(6) y Cl1 Si1 Cl2 . 108.55(3) y Cl1 Si1 Cl3 . 107.17(3) y Cl2 Si1 Cl3 . 108.50(3) y C1 C1 Si1 3_576 113.93(13) y C1 C1 H1 3_576 114.2(14) ? Si1 C1 H1 . 106.5(13) ? C1 C1 H2 3_576 111.4(12) ? Si1 C1 H2 . 107.6(12) ? H1 C1 H2 . 102.5(17) ? 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 C1 . 1.8469(15) y C1 C1 3_576 1.536(3) y Si1 Cl1 . 2.0229(6) y Si1 Cl2 . 2.0283(6) y Si1 Cl3 . 2.0225(6) y C1 H1 . .95(2) n C1 H2 . .96(2) n loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Cl1 Si1 C1 C1 3_576 -61.7(2) y Cl2 Si1 C1 C1 3_576 177.96(14) y Cl3 Si1 C1 C1 3_576 57.8(2) y loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 75631