#------------------------------------------------------------------------------ #$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176760 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/16/2011646.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_2011646 loop_ _publ_author_name 'Kouvetakis, John' 'Ritter, Cole' 'Groy, Thomas L.' _publ_section_title ; The centrosymmetric dimer of dichloro(trimethylsiloxy)aluminium ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e564 _journal_page_last e564 _journal_paper_doi 10.1107/S0108270100017261 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Al2 Cl4 (C3 H9 Si)2]' _chemical_formula_moiety 'C6 H18 Al2 Cl4 O2 Si2' _chemical_formula_sum 'C6 H18 Al2 Cl4 O2 Si2' _chemical_formula_weight 374.14 _chemical_name_systematic ; ? ; _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 'SHELXTL XL' _cell_angle_alpha 90.00 _cell_angle_beta 101.42(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 6.7860(14) _cell_length_b 9.1740(18) _cell_length_c 14.982(3) _cell_measurement_reflns_used 24 _cell_measurement_temperature 176(2) _cell_measurement_theta_max 15 _cell_measurement_theta_min 13 _cell_volume 914.2(3) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'CAD-4 Software' _computing_publication_material 'XL in SHELXTL' _computing_structure_refinement 'XL in SHELXTL (Sheldrick, 1997)' _computing_structure_solution 'XS in SHELXTL (Sheldrick, 1997)' _diffrn_ambient_temperature 176(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \q-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .000 _diffrn_reflns_av_sigmaI/netI .0490 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 1602 _diffrn_reflns_theta_full 24.97 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_min 2.62 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .861 _exptl_absorpt_correction_T_max .879 _exptl_absorpt_correction_T_min .806 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.359 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'cleaved fragment' _exptl_crystal_F_000 384 _exptl_crystal_size_max .25 _exptl_crystal_size_mid .20 _exptl_crystal_size_min .15 _refine_diff_density_max .633 _refine_diff_density_min -.354 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 73 _refine_ls_number_reflns 1602 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.097 _refine_ls_R_factor_all .088 _refine_ls_R_factor_gt .054 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0658P)^2^+1.6734P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .155 _reflns_number_gt 1128 _reflns_number_total 1602 _reflns_threshold_expression I>2\s(I) _cod_data_source_file qa0441.cif _cod_data_source_block I _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 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2011646 _cod_database_fobs_code 2011646 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_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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cl1 .4080(2) .02238(18) .12259(11) .0519(5) Uani d . 1 . . Cl Cl2 -.0163(2) .23542(17) .13926(10) .0521(4) Uani d . 1 . . Cl Si .0717(2) .23544(16) -.12069(10) .0364(4) Uani d . 1 . . Si Al .1068(2) .07089(17) .07154(10) .0310(4) Uani d . 1 . . Al O1 .0414(5) .0933(3) -.0506(2) .0286(8) Uani d . 1 . . O C1 .0834(9) .1502(6) -.2316(4) .0457(15) Uani d . 1 . . C H1A -.0434 .1054 -.2564 .069 Uiso calc R 1 . . H H1B .1873 .0775 -.2230 .069 Uiso calc R 1 . . H H1C .1125 .2234 -.2729 .069 Uiso calc R 1 . . H C2 -.1491(8) .3583(6) -.1255(4) .0398(13) Uani d . 1 . . C H2A -.2691 .3088 -.1548 .060 Uiso calc R 1 . . H H2B -.1312 .4446 -.1593 .060 Uiso calc R 1 . . H H2C -.1608 .3850 -.0648 .060 Uiso calc R 1 . . H C3 .3144(7) .3295(5) -.0635(4) .0317(12) Uani d . 1 . . C H3A .4255 .2642 -.0619 .048 Uiso calc R 1 . . H H3B .3056 .3565 -.0025 .048 Uiso calc R 1 . . H H3C .3342 .4153 -.0973 .048 Uiso calc R 1 . . H 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 Cl1 .0369(7) .0560(9) .0563(9) .0054(7) -.0063(6) -.0102(7) Cl2 .0641(10) .0414(8) .0539(9) .0035(7) .0192(7) -.0145(7) Si .0391(8) .0285(8) .0441(9) .0018(6) .0146(6) .0060(6) Al .0341(8) .0271(8) .0306(8) .0001(7) .0033(6) -.0040(6) O1 .0307(18) .0218(17) .0329(19) -.0004(14) .0050(14) .0014(14) C1 .054(3) .048(3) .041(3) .016(3) .024(3) .015(3) C2 .041(3) .032(3) .047(3) .009(2) .013(3) .012(2) C3 .019(2) .015(2) .062(3) -.0109(19) .011(2) .001(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al .0645 .0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si .0817 .0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl .1484 .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_site_symmetry_3 _geom_angle O1 Si C1 . . 105.1(2) O1 Si C2 . . 106.9(2) C1 Si C2 . . 113.4(3) O1 Si C3 . . 105.5(2) C1 Si C3 . . 114.1(3) C2 Si C3 . . 111.1(2) O1 Al O1 3 . 84.43(16) O1 Al Cl1 3 . 110.97(13) O1 Al Cl1 . . 114.98(14) O1 Al Cl2 3 . 115.21(13) O1 Al Cl2 . . 111.65(13) Cl1 Al Cl2 . . 115.76(9) O1 Al Al 3 3 42.27(11) O1 Al Al . 3 42.16(11) Cl1 Al Al . 3 121.79(10) Cl2 Al Al . 3 122.45(10) Si O1 Al . 3 131.3(2) Si O1 Al . . 132.3(2) Al O1 Al 3 . 95.57(16) 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 Cl1 Al . 2.083(2) ? Cl2 Al . 2.084(2) ? Si O1 . 1.711(3) ? Si C1 . 1.853(6) ? Si C2 . 1.865(5) ? Si C3 . 1.906(5) ? Al O1 3 1.804(3) ? Al O1 . 1.808(3) ? Al Al 3 2.675(3) ? O1 Al 3 1.804(3) ?