1,3-Diethyl-1,1,3,3-tetraphenyldisiloxane
Anna Kropidłowska; Ilona Turowska-Tyrk; Barbara Becker; Acta Crystallographica Section E 63 (2007) o855–o857; doi:10.1107/S1600536807002139

data_2212314
_publ_section_title
;
 1,3-Diethyl-1,1,3,3-tetraphenyldisiloxane
;
_journal_coeditor_code           NG2203
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o855
_journal_page_last               o857
_journal_paper_doi               10.1107/S1600536807002139
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H30 O Si2'
_chemical_formula_moiety         'C28 H30 O Si2'
_chemical_formula_sum            'C28 H30 O Si2'
_chemical_formula_weight         438.7
_chemical_name_common            sym-diethyltetraphenyldisiloxane
_chemical_name_systematic
;
1,3-diethyl-1,1,3,3-tetraphenyldisiloxane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.541(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8479(14)
_cell_length_b                   20.603(3)
_cell_length_c                   7.5978(15)
_cell_measurement_reflns_used    1046
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      2.9
_cell_volume                     1214.9(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
MERCURY (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4916
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.387
_refine_ls_extinction_coef       0.023(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0917P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.137
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                1590
_reflns_number_total             2028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2203.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2 ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212314
_cod_database_fobs_code          2212314