Reactions of 11-Vertex Rhodathiaboranes with HCl: Synthesis and Reactivity of New Cl-Ligated Clusters
Beatriz Calvo; Ramón Macías; Maria Jose Artigas; Fernando J. Lahoz; Luis A. Oro; Inorganic Chemistry 52 (2013) 211–221; doi:10.1021/ic301715n

data_4331653
_publ_contact_author_address
;
  Dr. Fernando J. Lahoz
  Departamento de Qu\'imica Inorg\'anica - I.S.Q.C.H.
  Instituto de S\'intesis Qu\'imica y Cat\'alisis Homog\'enea
  Facultad de Ciencias
  Universidad de Zaragoza - C.S.I.C.
  50009 Zaragoza, Spain
;
_publ_contact_author_email       lahoz@unizar.es
_publ_contact_author_fax         '+34 976 761187'
_publ_contact_author_name        'Dr. Fernando J. Lahoz'
_publ_contact_author_phone       '+34 976 761147'
_publ_section_title
;
 Reactions of 11-Vertex Rhodathiaboranes with HCl: Synthesis and
 Reactivity of New Cl-Ligated Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              211
_journal_page_last               221
_journal_paper_doi               10.1021/ic301715n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
;
 C11 H32 B9 Cl N  P2 Rh S, 0.5(C3 H6 O), 0.5(C3 H6 O)
;
_chemical_formula_sum            'C14 H38 B9 Cl N O P2 Rh S'
_chemical_formula_weight         566.11
_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                 93.002(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_measurement_reflns_used    29325
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.44
_cell_measurement_theta_min      2.730
_cell_volume                     5314.6(19)
_computing_cell_refinement       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ENCIFER
_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 0.998
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX DUO 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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28762
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.65
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.9014
_exptl_absorpt_correction_T_min  0.7621
_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    1.414
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6964
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+10.4338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                6615
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301715n_si_002_2.cif
_cod_data_source_block           global
_cod_original_cell_volume        5314.8(18)
_cod_database_code               4331653