A three-dimensional pi-electron acceptor, tri-phenyl-o-carborane, bearing a rigid conformation with end-on phenyl units
Guo Fan Jin; Jo-Hyun Hwang; Jong-Dae Lee; Kyung-Ryang Wee; Il-Hwan Suh; Sang Ook Kang; Chem.Commun. 49 (2013) 9398–; doi:10.1039/c3cc45313h

data_7109847
_publ_section_title
;
 A three-dimensional pi-electron acceptor, tri-phenyl-o-carborane, bearing
 a rigid conformation with end-on phenyl units
;
_journal_name_full               Chem.Commun.
_journal_page_first              9398
_journal_paper_doi               10.1039/c3cc45313h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C26 H28 B10'
_chemical_formula_weight         448.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.811(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.545(3)
_cell_length_b                   10.3481(15)
_cell_length_c                   13.6761(19)
_cell_measurement_reflns_used    4031
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.842
_cell_measurement_theta_min      2.285
_cell_volume                     2484.3(6)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24319
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.9818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1079P)^2^+0.2541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                3616
_reflns_number_total             6192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45313h.txt
_cod_data_source_block           k120303
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7109847