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_4077849
_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         'C23 H29 B9 Cl N P Rh S'
_chemical_formula_sum            'C23 H29 B9 Cl N P Rh S'
_chemical_formula_weight         618.15
_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                74.286(10)
_cell_angle_beta                 87.956(6)
_cell_angle_gamma                81.373(9)
_cell_formula_units_Z            2
_cell_length_a                   9.012(2)
_cell_length_b                   10.253(3)
_cell_length_c                   15.554(3)
_cell_measurement_reflns_used    10207
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.090
_cell_measurement_theta_min      2.165
_cell_volume                     1367.8(6)
_computing_cell_refinement       'HKL2000(Z. Otwinowski and W. Minor,1997)'
_computing_data_collection       'DENZO (Z. Otwinowski)'
_computing_data_reduction        'HKL2000(Z. Otwinowski and W. Minor,1997)'
_computing_molecular_graphics    'ORTEP (L. Farrugia, 1997) '
_computing_publication_material  'WingX (L. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.659
_diffrn_measurement_details
' 1.00 degrees, 1.0 sec, detector distance 63.50 mm'
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'A Si111 double-crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73780
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5184
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         31.09
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  1.063
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.814
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       0.178(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0961
_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^)+(0.1946P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2343
_refine_ls_wR_factor_ref         0.2696
_reflns_number_gt                3462
_reflns_number_total             5184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200707m_si_001.cif
_cod_data_source_block           compound_4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077849