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_4317230
_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_moiety         'C33 H54 B30 O2 '
_chemical_formula_sum            'C33 H54 B30 O2'
_chemical_formula_weight         807.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.997(3)
_cell_angle_beta                 92.730(2)
_cell_angle_gamma                98.728(3)
_cell_formula_units_Z            4
_cell_length_a                   12.179(2)
_cell_length_b                   20.038(3)
_cell_length_c                   20.340(3)
_cell_measurement_temperature    100.1
_cell_volume                     4885.9(13)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.8727
_diffrn_measured_fraction_theta_max 0.8727
_diffrn_measurement_device_type  'Bruker Samrt1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.095
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29260
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.252
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.08
_refine_diff_density_min         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.501
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     1495
_refine_ls_number_reflns         12095
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.9070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                8687
_reflns_number_total             21276
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           '_1061end'
_cod_original_cell_volume        4885.6(12)
_cod_original_formula_sum        'C33 H54 B30 O2 '
_cod_database_code               4317230