Crystal structure of 14,16,34,36,54,56,74,76-octakis(trimethylsilyloxy)-1,3,5,7(1,3)tetrabenzenacyclooctaphane, C28H16[OSi(CH3)3]8
Osamu Morikawa; Misao Nakamura; Kazuhiro Kobayashi; Hisatoshi Konishi; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 95–; doi:

data_8102248
_publ_section_title
;
 Crystal structure of
 14,16,34,36,54,56,74,76-octakis(trimethylsilyloxy)-1,3,5,7(1,3)tetrabenzenacyclooctaphane,
 C28H16[OSi(CH3)3]8
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              95
_journal_volume                  223
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H88 O8 Si8'
_chemical_formula_sum            'C52 H88 O8 Si8'
_chemical_formula_weight         1065.94
_chemical_name_systematic
;
 1^4^,1^6^,3^4^,3^6^,5^4^,5^6^,7^4^,7^6^-octakis(trimethylsilyloxy)-
 1,3,5,7(1,3)tetrabenzenacyclooctaphane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 94.449(3)
_cell_angle_gamma                90.000(3)
_cell_formula_units_Z            4
_cell_length_a                   18.2222(13)
_cell_length_b                   12.9560(9)
_cell_length_c                   27.1992(13)
_cell_measurement_reflns_used    35494
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_measurement_wavelength     0.71075
_cell_volume                     6402.0(7)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       omega/phi
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            50606
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.57
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00060(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         14608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0609P)^2^+2.0169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                11448
_reflns_number_total             14608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2205.cff
_cod_data_source_block           tmsores
_cod_original_sg_symbol_H-M      'P 1 2(1)/a 1'
_cod_database_code               8102248