A simple route to novel D spherosilicones; the first crystallographic structures of D(6) and D(8) cages.
Bassindale, Alan R; Liu, Zhihua; Taylor, Peter G; Horton, Peter N; Hursthouse, Michael B; Chemical communications (Cambridge, England)  (2008) 5625–5627; doi:10.1039/b808456d

data_7103490
_publ_section_title
;
 A simple route to novel D spherosilicones; the first crystallographic
 structures of D(6) and D(8) cages.
;
_journal_issue                   43
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5625
_journal_page_last               5627
_journal_paper_doi               10.1039/b808456d
_journal_year                    2008
_chemical_formula_sum            'C45 H96 O6 Si6'
_chemical_formula_weight         901.76
_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                101.383(7)
_cell_angle_beta                 93.251(7)
_cell_angle_gamma                111.848(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9106(15)
_cell_length_b                   13.264(2)
_cell_length_c                   18.823(4)
_cell_measurement_reflns_used    5229
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2678.1(8)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2482
_diffrn_reflns_av_sigmaI/netI    0.3067
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29934
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.03
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.9398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9172
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.2799
_refine_ls_R_factor_gt           0.1188
_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^)+(0.1368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2407
_refine_ls_wR_factor_ref         0.3210
_reflns_number_gt                3453
_reflns_number_total             9172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808456d.txt
_cod_data_source_block           02src660
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103490