Methoxy-Directed Aryl-to-Aryl 1,3-Rhodium Migration
Jing Zhang; Jun-Feng Liu; Angel Ugrinov; Anthony F. X. Pillai; Zhong-Ming Sun; Pinjing Zhao; Journal of the American Chemical Society 135 (2013) 17270–17273; doi:10.1021/ja409049t

data_4121168
_publ_section_title
;
 Methoxy-Directed Aryl-to-Aryl 1,3-Rhodium Migration
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17270
_journal_page_last               17273
_journal_paper_doi               10.1021/ja409049t
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C50 H42 N O4 P2 Rh'
_chemical_formula_weight         885.70
_space_group_IT_number           2
_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
_cell_angle_alpha                78.0370(10)
_cell_angle_beta                 70.5080(10)
_cell_angle_gamma                87.3840(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0849(9)
_cell_length_b                   13.2803(9)
_cell_length_c                   14.9486(11)
_cell_measurement_temperature    566(2)
_cell_volume                     2394.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21525
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.464
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             912
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0974P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                7546
_reflns_number_total             10303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409049t_si_002_2.cif
_cod_data_source_block           1-sr
_cod_database_code               4121168