Hexakis(trimethylsiloxymethyl)benzene methanol disolvate
Rothenberger, Alexander; Ponikiewski, Lukasz; Acta Crystallographica Section E 63 (2007) o2634–o2635; doi:10.1107/S1600536807017047

data_2213539
_publ_section_title
;
 Hexakis(trimethylsiloxymethyl)benzene methanol disolvate
;
_journal_coeditor_code           SG2156
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2634
_journal_page_last               o2635
_journal_paper_doi               10.1107/S1600536807017047
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H66 O6 Si6, 2C1 H4 O'
_chemical_formula_moiety         'C30 H66 O6 Si6, 2C1 H4 O'
_chemical_formula_sum            'C32 H74 O8 Si6'
_chemical_formula_weight         755.45
_chemical_name_systematic
;
Hexakis(trimethylsiloxymethyl)benzene methanol disolvate
;
_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           SHELXL-97
_cell_angle_alpha                101.34(3)
_cell_angle_beta                 97.61(4)
_cell_angle_gamma                96.04(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7075(19)
_cell_length_b                   10.153(2)
_cell_length_c                   12.227(2)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     1160.4(4)
_computing_cell_refinement
;
STADI4
;
_computing_data_collection
;
STADI4 (Stoe & Cie, 1995)
;
_computing_data_reduction
;
STADI4
;
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 1997b)
;
_computing_publication_material
;
<i>SHELXTL</i>
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 1997a)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 1997a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.639
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       rotation
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.92
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.771
_refine_diff_density_min         -1.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5117
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0569
_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^)+(0.1223P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                3168
_reflns_number_total             5117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sg2156.cif
_cod_data_source_block           I
_cod_database_code               2213539