Brønsted Acid/Base Driven Chemistry with Rhodathiaboranes: A Labile {SB9H9}‒Thiadecaborane Fragment System
Calvo, Beatriz; Macías, Ramón; Cunchillos, Carmen; Lahoz, Fernando J.; Oro, Luis A.; Organometallics 31 (2012) 2526–; doi:10.1021/om200707m

data_4077850
_publ_section_title
;
 Br\/onsted Acid/Base Driven Chemistry with Rhodathiaboranes: A Labile
 {SB9H9}--Thiadecaborane Fragment System
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2526
_journal_paper_doi               10.1021/om200707m
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C24 H29 B9 Cl N O P Rh S'
_chemical_formula_sum            'C24 H29 B9 Cl N O P Rh S'
_chemical_formula_weight         646.16
_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                107.9610(10)
_cell_angle_beta                 91.7510(10)
_cell_angle_gamma                92.1850(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5846(7)
_cell_length_b                   10.7947(7)
_cell_length_c                   13.1623(8)
_cell_measurement_reflns_used    310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.238
_cell_measurement_theta_min      2.467
_cell_volume                     1428.15(16)
_computing_cell_refinement       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15643
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.9394
_exptl_absorpt_correction_T_min  0.8049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+1.0726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                6194
_reflns_number_total             7217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200707m_si_001.cif
_cod_data_source_block           compound_5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077850