Double addition of H2 to transition metalborane complexes: a hydride shuttle process between boron and transition metal centres
Nikolaos Tsoureas; Yu-Ying Kuo; Mairi Haddow; Gareth Owen; Chem.Commun. 47 (2011) 484–; doi:10.1039/c0cc02245d

data_7105788
_publ_section_title
;
Double addition of H2 to transition metal&#x0096;borane complexes: 
a &#x0091;hydride shuttle&#x0092; process between boron and 
transition metal centres
;
_journal_name_full               Chem.Commun.
_journal_page_first              484
_journal_paper_doi               10.1039/c0cc02245d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C33 H45 B N6 P Rh, 0.5(C5 H12)'
_chemical_formula_sum            'C35.5 H51 B N6 P Rh'
_chemical_formula_weight         706.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.483(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6549(8)
_cell_length_b                   12.9893(9)
_cell_length_c                   22.6123(15)
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.29
_cell_measurement_theta_min      3.71
_cell_volume                     3423.1(4)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex II kappa 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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            109624
_diffrn_reflns_theta_full        40.59
_diffrn_reflns_theta_max         40.59
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.8950
_exptl_absorpt_correction_T_min  0.7743
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         21767
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+1.1745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                18174
_reflns_number_total             21767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02245D.TXT
_cod_data_source_block           Complex_5
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C35.50 H51 B N6 P Rh'
_cod_database_code               7105788