Conformational Control of Benzyl-o-carboranylbenzene Derivatives and Molecular Encapsulation of Acetone in the Dynamically Formed Space of 1,3,5-Tris(2-benzyl-o-carboran-1-yl)benzene
Chalermkiat Songkram; Kiminori Ohta; Kentaro Yamaguchi; Fabio Pichierri; Yasuyuki Endo; Inorganic Chemistry 49 (2010) 11174–11183; doi:10.1021/ic101862n

data_4317231
_publ_section_title
;
 Conformational Control of Benzyl-o-carboranylbenzene Derivatives and
 Molecular Encapsulation of Acetone in the Dynamically Formed Space of
 1,3,5-Tris(2-benzyl-o-carboran-1-yl)benzene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11174
_journal_page_last               11183
_journal_paper_doi               10.1021/ic101862n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C36 H60 B30 O'
_chemical_formula_weight         833.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.598(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.051(2)
_cell_length_b                   20.659(4)
_cell_length_c                   19.909(4)
_cell_measurement_temperature    103.2
_cell_volume                     4956.3(16)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9224
_diffrn_measured_fraction_theta_max 0.9224
_diffrn_measurement_device_type  'Bruker Smart1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29571
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.736
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       0.0004(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     845
_refine_ls_number_reflns         4939
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          2.9854
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                4939
_reflns_number_total             11448
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic101862n_si_004.cif
_cod_data_source_block           C18
_cod_original_cell_volume        4956(1)
_cod_original_formula_sum        'C36 H60 B30 O '
_cod_database_code               4317231