Hexakis(4-methylphenoxy)disiloxane
Grubba, Rafal; Chojnacki, Jaroslaw; Wojnowski, Wieslaw; Pikies, Jerzy; Acta Crystallographica Section E 62 (2006) o5312–o5314; doi:10.1107/S1600536806044059

data_2210984
_publ_section_title
;
 Hexakis(4-methylphenoxy)disiloxane
;
_journal_coeditor_code           EZ2044
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5312
_journal_page_last               o5314
_journal_paper_doi               10.1107/S1600536806044059
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C42 H42 O7 Si2'
_chemical_formula_moiety         'C42 H42 O7 Si2'
_chemical_formula_sum            'C42 H42 O7 Si2'
_chemical_formula_weight         714.94
_chemical_name_systematic
;
Hexakis(4-methylphenoxy)disiloxane
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.1520(18)
_cell_length_b                   14.1520(19)
_cell_length_c                   16.149(2)
_cell_measurement_reflns_used    1223
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.6
_cell_volume                     2801.0(6)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2005)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '4-axis, \k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6943
_diffrn_reflns_theta_full        29.9
_diffrn_reflns_theta_max         29.9
_diffrn_reflns_theta_min         2.9
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+2.6331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.124
_reflns_number_gt                1705
_reflns_number_total             1810
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2044.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2210984
_cod_database_fobs_code          2210984