1-Hydroxy-1,1,3,3,3-pentaphenyldisiloxane, [Si~2~O(OH)(Ph)~5~], at 150 K
Amarante, Tatiana R.; Coelho, Ana C.; Klinowski, Jacek; Gonçalves, Isabel S.; Almeida Paz, Filipe A.; Acta Crystallographica Section E 64 (2008) o239–o239; doi:10.1107/S1600536807064987

data_2217348
_publ_section_title
;
 1-Hydroxy-1,1,3,3,3-pentaphenyldisiloxane, [Si~2~O(OH)(Ph)~5~], at 150
 K
;
_journal_coeditor_code           TK2229
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o239
_journal_page_last               o239
_journal_paper_doi               10.1107/S1600536807064987
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C30 H26 O2 Si2'
_chemical_formula_moiety         'C30 H26 O2 Si2'
_chemical_formula_sum            'C30 H26 O2 Si2'
_chemical_formula_weight         474.69
_chemical_name_systematic
;
1-hydroxy-1,1,3,3,3-pentaphenyldisiloxane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL, manual editing plus enCIFer'
_cell_angle_alpha                65.270(3)
_cell_angle_beta                 71.217(4)
_cell_angle_gamma                87.173(4)
_cell_formula_units_Z            8
_cell_length_a                   15.0113(12)
_cell_length_b                   19.9930(15)
_cell_length_c                   20.1661(16)
_cell_measurement_reflns_used    8707
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.4
_cell_volume                     5178.7(7)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEXII'
_diffrn_measurement_method       \w/\f
_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  0.120
_diffrn_reflns_av_sigmaI/netI    0.150
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            96391
_diffrn_reflns_theta_full        25.4
_diffrn_reflns_theta_max         25.4
_diffrn_reflns_theta_min         3.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1998)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1229
_refine_ls_number_reflns         17802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.193
_refine_ls_R_factor_gt           0.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1212P)^2^+1.2286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.188
_refine_ls_wR_factor_ref         0.250
_reflns_number_gt                8243
_reflns_number_total             17802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2229.cif
_cod_data_source_block           I
_cod_database_code               2217348
_cod_database_fobs_code          2217348