The gas-phase structure of octaphenyloctasilsesquioxane Si8O12Ph8 and the crystal structures of Si8O12(p-tolyl)8 and Si8O12(p-ClCH2C6H4)8.
Zakharov, Alexander V.; Masters, Sarah L.; Wann, Derek A.; Shlykov, Sergei A.; Girichev, Georgiy V.; Arrowsmith, Sophie; Cordes, David B.; Lickiss, Paul D.; White, Andrew J. P.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6960–6966; doi:10.1039/c000664e

data_7025429
_publ_section_title
;
 The gas-phase structure of octaphenyloctasilsesquioxane Si8O12Ph8 and the
 crystal structures of Si8O12(p-tolyl)8 and Si8O12(p-ClCH2C6H4)8.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6960
_journal_page_last               6966
_journal_paper_doi               10.1039/c000664e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C56 H48 Cl8 O12 Si8'
_chemical_formula_sum            'C56 H48 Cl8 O12 Si8'
_chemical_formula_weight         1421.26
_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                76.315(4)
_cell_angle_beta                 75.028(4)
_cell_angle_gamma                61.699(5)
_cell_formula_units_Z            2
_cell_length_a                   12.8106(6)
_cell_length_b                   13.2923(6)
_cell_length_c                   22.1442(10)
_cell_measurement_reflns_used    5306
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.1228
_cell_measurement_theta_min      4.1694
_cell_volume                     3178.3(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.1500
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16990
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         26.18
_diffrn_reflns_theta_min         4.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal tablets'
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         10107
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                4702
_reflns_number_total             10107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000664e.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3178.4(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025429