Supraicosahedral Polyhedra in Metallaboranes: Synthesis and Structural Characterization of 12-, 15-, and 16-Vertex Rhodaboranes
Dipak Kumar Roy; Bijan Mondal; Pritam Shankhari; R. S. Anju; K. Geetharani; Shaikh M. Mobin; Sundargopal Ghosh; Inorganic Chemistry 52 (2013) 6705–6712; doi:10.1021/ic400761z

data_4335129
_publ_section_title
;
 Supraicosahedral Polyhedra in Metallaboranes: Synthesis and Structural
 Characterization of 12-, 15-, and 16-Vertex Rhodaboranes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6705
_journal_page_last               6712
_journal_paper_doi               10.1021/ic400761z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C30 H52 B7 Rh3'
_chemical_formula_sum            'C30 H52 B7 Rh3'
_chemical_formula_weight         797.12
_chemical_name_systematic
; 
 ? 
;
_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_method           SHELXL-97
_cell_angle_alpha                97.356(12)
_cell_angle_beta                 92.284(13)
_cell_angle_gamma                107.087(12)
_cell_formula_units_Z            2
_cell_length_a                   8.4703(16)
_cell_length_b                   11.329(2)
_cell_length_c                   18.337(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1662.5(6)
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_collection       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1911
_diffrn_reflns_av_sigmaI/netI    0.3815
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20959
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_correction_T_min  0.8652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS (Bruker,2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       Block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7718
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.2948
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.2230
_reflns_number_gt                2368
_reflns_number_total             7718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400761z_si_004_6.cif
_cod_data_source_block           4
_cod_original_cell_volume        1662.6(6)
_cod_database_code               4335129