Access to a pair of ambiphilic phosphine-borane regioisomers by rhodium-catalyzed hydroboration.
Nichols, Brian R.; Akhmedov, Novruz G.; Petersen, Jeffrey L.; Popp, Brian V.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8456–8465; doi:10.1039/c8dt01467a

data_7046592
_publ_section_title
;
 Access to a pair of ambiphilic phosphine-borane regioisomers by
 rhodium-catalyzed hydroboration.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8456
_journal_page_last               8465
_journal_paper_doi               10.1039/c8dt01467a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C30 H40 B Cl P Rh'
_chemical_formula_weight         580.76
_chemical_name_systematic
chloroform[[(1,2,5,6-n)-1,5-cyclooctadiene][(2-(9-borabicyclo[3.3.1]non-9-yl)ethyl]diphenylphosphine]rhodium
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2018-03-30 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                65.811(2)
_cell_angle_beta                 75.634(1)
_cell_angle_gamma                62.642(1)
_cell_formula_units_Z            2
_cell_length_a                   11.0741(10)
_cell_length_b                   11.6900(10)
_cell_length_c                   13.0735(11)
_cell_measurement_reflns_used    7357
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.26
_cell_volume                     1367.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  Siemens
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9378
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralellopiped
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0395P)^2^+4.5030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                5318
_reflns_number_total             5969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt01467a2.cif
_cod_data_source_block           bp1ccd
_cod_depositor_comments
'Adding full bibliography for 7046592--7046594.cif.'
_cod_database_code               7046592