octakis(4-Methoxycarbonyl)-3,3-dimethyl-n-butyl)octasilsesquioxane
Hursthouse, Michael B.; Horton, Peter N.; Light, Mark E.; Yang, Y.; Taylor, P. G.; MacKinnon, I. A.; Liu, Z. and; Bassindale, A. R.; Crystal Structure Report Archive  (2001) 105–; doi:

data_1519296
_publ_section_title
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 octakis(4-Methoxycarbonyl)-3,3-dimethyl-n-butyl)octasilsesquioxane
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              105
_journal_year                    2001
_chemical_formula_sum            'C64 H120 O28 Si8'
_chemical_formula_weight         1562.32
_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
_cell_angle_alpha                106.2590(10)
_cell_angle_beta                 109.9200(10)
_cell_angle_gamma                101.9080(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3683(3)
_cell_length_b                   18.0913(4)
_cell_length_c                   18.3397(4)
_cell_measurement_reflns_used    15403
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4055.20(16)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30226
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.9597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0012(2)
_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   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         13466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                8566
_reflns_number_total             13466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-61.cif
_cod_data_source_block           01src963
_cod_depositor_comments
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Citation :
Hursthouse, Michael B. and Horton, Peter N. and Light, Mark E. and 
Yang, Y. and Taylor, P. G. and MacKinnon, I. A. and Liu, Z. and 
Bassindale, A. R. (2001) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/61)

More at:
http://ecrystals.chem.soton.ac.uk/105/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        4055.20(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519296