Rhodium-Catalyzed Activation and Functionalization of the C−C Bond of Biphenylene
Iverson, Carl N.; Jones, William D.; Organometallics 20 (2001) 5745–; doi:10.1021/om0107946

data_4077449
_publ_section_title
;
 Rhodium-Catalyzed Activation and Functionalization of the C&#x2212;C Bond
 of Biphenylene
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5745
_journal_paper_doi               10.1021/om0107946
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C29 H46 Cl P2 Rh'
_chemical_formula_weight         594.96
_chemical_name_common            (dtbpm)RhCl(2,2'-biphenylene)
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           61
_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                   15.8974(7)
_cell_length_b                   17.3476(8)
_cell_length_c                   20.6778(9)
_cell_measurement_temperature    193(2)
_cell_volume                     5702.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24687
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.617
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.617
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+47.6962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                3733
_reflns_number_total             4125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0107946.cif
_cod_data_source_block           sad_jonci06
_cod_database_code               4077449