#------------------------------------------------------------------------------ #$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100345.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2100345 loop_ _publ_author_name _publ_author_address 'Roman Gajda' ; Faculty of Chemistry Adam Mickiewicz University Grunwaldzka 6 60-780 Pozna\'n Poland ; 'Kamil F. Dziubek' ; Faculty of Chemistry Adam Mickiewicz University Grunwaldzka 6 60-780 Pozna\'n Poland ; 'Andrzej Katrusiak' ; Faculty of Chemistry Adam Mickiewicz University Grunwaldzka 6 60-780 Pozna\'n Poland ; _publ_contact_author_fax +48(61)8658008 _publ_contact_author_phone +48(61)8291443 _publ_section_title ; Absence of halogen...halogen interactions in chlorotrimethylsilane polymorphs ; _journal_coeditor_code AV5043 _journal_date_accepted 2005-11-16 _journal_date_recd_electronic 2005-09-01 _journal_issue 1 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 86 _journal_page_last 93 _journal_paper_category FA _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C3 H9 Cl Si' _chemical_formula_sum 'C3 H9 Cl Si' _chemical_formula_weight 108.64 _chemical_melting_point 215 _chemical_name_common 'trimethylsilyl chloride' _chemical_name_systematic ; chlorotrimethylsilane ; _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall 'P 2ac -2' _symmetry_space_group_name_H-M 'P m n 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.785(2) _cell_length_b 6.43(3) _cell_length_c 6.254(3) _cell_measurement_reflns_used 839 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.40 _cell_measurement_theta_min 4.18 _cell_volume 313.0(15) _computing_cell_refinement 'CrysAlis (Oxford Diffraction, 2004)' _computing_data_collection 'CrysAlis (Oxford Diffraction, 2004)' _computing_data_reduction 'CrysAlis (Oxford Diffraction, 2004)' _computing_molecular_graphics 'XP (Siemens, 1990)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.248 _diffrn_measured_fraction_theta_max 0.248 _diffrn_measurement_device_type 'Kuma KM4CCD \k geometry' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0747 _diffrn_reflns_av_sigmaI/netI 0.0331 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1793 _diffrn_reflns_theta_full 27.40 _diffrn_reflns_theta_max 27.40 _diffrn_reflns_theta_min 4.18 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 0.657 _exptl_absorpt_correction_T_max 0.94 _exptl_absorpt_correction_T_min 0.41 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Katrusiak, A. (2003). REDSHADE - Program for correcting reflections intensities for DAC absorption, gasket shadowing and sample crystal absorption. Adam Mickiewicz University, Pozna\'n. Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.153 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description disc _exptl_crystal_F_000 116 _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.18 _exptl_crystal_size_rad 0.23 _refine_diff_density_max 0.083 _refine_diff_density_min -0.105 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.6(3) _refine_ls_extinction_coef 0.19(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 29 _refine_ls_number_reflns 194 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.0423 _refine_ls_R_factor_gt 0.0324 _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^)+(0.0568P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0779 _refine_ls_wR_factor_ref 0.0831 _reflns_number_gt 170 _reflns_number_total 194 _reflns_threshold_expression >2sigma(I) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y, z+1/2' '-x, y, z' 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 0.0000 0.361(2) 0.4727(5) 0.153(13) Uani d S 1 . . Cl Si1 0.0000 0.6592(17) 0.3753(2) 0.0402(7) Uiso d S 1 . . Si C1 0.0000 0.699(4) 0.0771(13) 0.06(2) Uani d S 1 . . C H11 0.0000 0.8453 0.0461 0.068 Uiso calc SR 1 . . H H12 -0.1007 0.6360 0.0166 0.068 Uiso calc PR 0.50 . . H H12A 0.1007 0.6360 0.0166 0.068 Uiso calc PR 0.50 . . H C2 0.1922(9) 0.826(6) 0.4857(11) 0.07(2) Uani d G 1 . . C H21 0.2703 0.7133 0.4556 0.089 Uiso d G 1 . . H H22 0.1765 0.8379 0.6377 0.089 Uiso d G 1 . . H H23 0.2385 0.9517 0.4311 0.089 Uiso d G 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 0.086(2) 0.28(4) 0.088(2) 0.000 0.000 -0.011(5) C1 0.061(4) 0.05(7) 0.059(4) 0.000 0.000 0.046(13) C2 0.068(4) 0.08(6) 0.077(4) -0.026(8) -0.011(3) -0.045(10) 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' Cl Cl 0.1484 0.1585 '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 _geom_angle_publ_flag C1 Si1 C2 . . 105.9(7) ? C1 Si1 C2 . 4 105.9(7) ? C2 Si1 C2 . 4 99.3(16) ? C1 Si1 Cl1 . . 115.4(10) ? C2 Si1 Cl1 . . 114.3(10) ? C2 Si1 Cl1 4 . 114.3(10) ? 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 Si1 . 2.010(15) ? Si1 C1 . 1.882(9) ? Si1 C2 . 1.964(19) ? Si1 C2 4 1.964(19) ?