Dicyclohexyl(2',4',6'-triisopropylbiphenyl-2-yl)phosphine–dichlorophenylborane
Braunschweig, Holger; Dewhurst, Rian D.; Radacki, Krzysztof; Wagner, Katharina; Acta Crystallographica Section E 65 (2009) o2787–; doi:10.1107/S1600536809041865

data_2223641
_publ_section_title
Dicyclohexyl(2',4',6'-triisopropylbiphenyl-2-yl)phosphine--dichlorophenylborane
_journal_coeditor_code           BT5091
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2787
_journal_paper_doi               10.1107/S1600536809041865
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C39 H54 B Cl2 P'
_chemical_formula_moiety         'C39 H54 B Cl2 P'
_chemical_formula_sum            'C39 H54 B Cl2 P'
_chemical_formula_weight         635.50
_chemical_name_systematic
;
Dicyclohexyl(2',4',6'-triisopropylbiphenyl-2-yl)phosphine--dichlorophenylborane
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.9716(8)
_cell_length_b                   15.5992(7)
_cell_length_c                   26.5497(12)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      2.40
_cell_volume                     7028.9(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            277684
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.8437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         10642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0317P)^2^+4.3765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                8513
_reflns_number_total             10642
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5091.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2223641
_cod_database_fobs_code          2223641