#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/76/2017627.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_2017627
loop_
_publ_author_name
'Meyer-Wegner, Frank'
'Lerner, Hans-Wolfram'
'Bolte, Michael'
_publ_section_title
;
 C---H···π interactions in cocrystals of
 bis(trimethylsilyl)acetylene and diphenylacetylene with benzene
;
_journal_coeditor_code           SK3366
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o182
_journal_page_last               o184
_journal_paper_doi               10.1107/S0108270110005846
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C8 H18 Si2, C6 H6'
_chemical_formula_moiety         'C8 H18 Si2, C6 H6'
_chemical_formula_sum            'C14 H24 Si2'
_chemical_formula_weight         248.51
_chemical_name_systematic
;
bis(trimethylsilyl)acetylene benzene solvate
;
_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_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                 106.739(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0831(14)
_cell_length_b                   10.6487(12)
_cell_length_c                   5.7225(6)
_cell_measurement_reflns_used    1358
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      3.9
_cell_volume                     821.82(15)
_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)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II two-circle diffractometer'
_diffrn_measurement_method       ω
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2358
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         3.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.9213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS: Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.250
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0327
_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/[σ²(Fo²)+(0.0500P)²+0.4354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                754
_reflns_number_total             808
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3366.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2017627
_cod_database_fobs_code          2017627
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_disorder_assembly
_atom_site_disorder_group
Si Si1 0.15254(4) 0.0000 0.37340(10) 0.0290(2) Uani d S 1 . .
C C1 0.03694(14) 0.0000 0.4661(4) 0.0313(4) Uani d S 1 . .
C C2 0.15443(13) 0.14371(15) 0.1900(3) 0.0457(4) Uani d . 1 . .
H H2A 0.2153 0.1450 0.1396 0.069 Uiso calc R 1 . .
H H2B 0.1523 0.2183 0.2888 0.069 Uiso calc R 1 . .
H H2C 0.0967 0.1436 0.0451 0.069 Uiso calc R 1 . .
C C3 0.25731(16) 0.0000 0.6575(4) 0.0434(5) Uani d S 1 . .
H H3A 0.3201 0.0000 0.6160 0.065 Uiso d SR 1 . .
H H3C 0.2536 0.0751 0.7533 0.065 Uiso d R 1 . .
C C4 0.0000 0.3721(2) 0.5000 0.0591(8) Uani d S 1 . .
H H4 0.0000 0.2829 0.5000 0.071 Uiso calc SR 1 . .
C C5 0.04258(13) 0.4362(2) 0.7113(3) 0.0570(5) Uani d . 1 . .
H H5 0.0721 0.3916 0.8579 0.068 Uiso calc R 1 . .
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 0.0278(3) 0.0275(3) 0.0347(4) 0.000 0.0140(2) 0.000
C1 0.0306(9) 0.0274(9) 0.0369(11) 0.000 0.0113(8) 0.000
C2 0.0507(9) 0.0385(8) 0.0549(10) 0.0023(7) 0.0263(8) 0.0085(7)
C3 0.0316(11) 0.0567(14) 0.0435(12) 0.000 0.0135(9) 0.000
C4 0.0596(15) 0.0332(11) 0.104(2) 0.000 0.0543(16) 0.000
C5 0.0425(9) 0.0818(13) 0.0514(10) 0.0170(9) 0.0211(8) 0.0264(9)
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'
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 C3 . . 106.98(10) ?
C1 Si1 C2 . . 108.55(6) ?
C3 Si1 C2 . . 110.95(7) ?
C1 Si1 C2 . 6 108.55(6) ?
C3 Si1 C2 . 6 110.95(7) ?
C2 Si1 C2 . 6 110.72(11) ?
C1 C1 Si1 5_556 . 178.1(2) ?
Si1 C2 H2A . . 109.5 ?
Si1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
Si1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
Si1 C3 H3A . . 109.5 ?
Si1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
C5 C4 C5 2_556 . 120.1(2) ?
C5 C4 H4 2_556 . 120.0 ?
C5 C4 H4 . . 120.0 ?
C5 C5 C4 6_565 . 119.95(12) ?
C5 C5 H5 6_565 . 120.0 ?
C4 C5 H5 . . 120.0 ?
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 . 1.852(2) ?
Si1 C3 . 1.854(2) ?
Si1 C2 . 1.8600(16) ?
Si1 C2 6 1.8600(16) ?
C1 C1 5_556 1.211(4) yes
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 H3A . 0.9800 ?
C3 H3C . 0.9800 ?
C4 C5 2_556 1.367(2) ?
C4 C5 . 1.367(2) ?
C4 H4 . 0.9500 ?
C5 C5 6_565 1.358(4) ?
C5 H5 . 0.9500 ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C4 C5 C5 2_556 . . 6_565 0.0 ?
