Octa(3-mercaptopropyl)octasilsesquioxane - A reactive nanocube of unique self-assembled packing morphology
Anna Kowalewska; Journal of Organometallic Chemistry 810 (2016) 15–24; doi:10.1016/j.jorganchem.2016.02.040

data_4031930
_publ_author_name                'Anna Kowalewska'
_publ_section_title
;
 Octa(3-mercaptopropyl)octasilsesquioxane - A reactive nanocube of unique
 self-assembled packing morphology
;
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              15
_journal_page_last               24
_journal_paper_doi               10.1016/j.jorganchem.2016.02.040
_journal_volume                  810
_journal_year                    2016
_chemical_formula_sum            'C24 H56 O12 S8 Si8'
_chemical_formula_weight         1017.88
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                74.082(2)
_cell_angle_beta                 78.938(2)
_cell_angle_gamma                79.032(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5967(7)
_cell_length_b                   9.6229(7)
_cell_length_c                   13.7596(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1186.42(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.957
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_laue_measured_fraction_full 0.944
_diffrn_reflns_laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11741
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.992
_diffrn_reflns_theta_min         3.377
_exptl_absorpt_coefficient_mu    5.846
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00126(19)
_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   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+2.0704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                3948
_reflns_number_total             4067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            HSPOS.cif
_cod_data_source_block           114L_0m
_cod_database_code               4031930