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) ?
