Synthesis and Reactivity of Nitrogen Nucleophiles-Induced Cage-Rearrangement Silsesquioxanes
Thapakorn Jaroentomeechai; Pa-kwan Yingsukkamol; Chuttree Phurat; Ekasith Somsook; Tanakorn Osotchan; Vuthichai Ervithayasuporn; Inorganic Chemistry 51 (2012) 12266–12272; doi:10.1021/ic3015145

data_4331031
_publ_section_title
;
 Synthesis and Reactivity of Nitrogen Nucleophiles-Induced
 Cage-Rearrangement Silsesquioxanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12266
_journal_page_last               12272
_journal_paper_doi               10.1021/ic3015145
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C100 H76 N10 O45 S10 Si10'
_chemical_formula_weight         2739.21
_chemical_name_systematic
;
 Octakis(3-(propyl)-1,2-benzisothiazole-1,1-dioxide)octasilsesquioxane
;
_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_date             2012-07-03T08:48:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.598(5)
_cell_angle_beta                 90.010(6)
_cell_angle_gamma                90.025(5)
_cell_formula_units_Z            2
_cell_length_a                   9.7162(11)
_cell_length_b                   15.210(2)
_cell_length_c                   32.723(5)
_cell_measurement_temperature    296(2)
_cell_volume                     4834.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3425
_diffrn_reflns_av_unetI/netI     0.8064
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            31351
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         0.62
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_F_000             2812
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1256
_refine_ls_number_reflns         16857
_refine_ls_number_restraints     1171
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.3815
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2267
_reflns_number_gt                4968
_reflns_number_total             16857
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic3015145_si_002.cif
_cod_data_source_block           s551949_0ma
_cod_original_cell_volume        4833.9(11)
_cod_database_code               4331031