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_4335126
_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         '(C20 H42 B10 Rh2) * 0.5(C H2 Cl2)'
_chemical_formula_sum            'C20.5 H43 B10 Cl Rh2'
_chemical_formula_weight         638.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.424(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.3146(15)
_cell_length_b                   10.6577(4)
_cell_length_c                   16.7985(7)
_cell_measurement_reflns_used    2710
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.50
_cell_measurement_theta_min      2.25
_cell_volume                     5552.3(4)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16819
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.546
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     362
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+6.4822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                3245
_reflns_number_total             4891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400761z_si_004_3.cif
_cod_data_source_block           3a
_cod_original_formula_sum        'C20.50 H43 B10 Cl Rh2'
_cod_database_code               4335126