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_4121169
_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         885.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.035(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.6627(17)
_cell_length_b                   17.5320(14)
_cell_length_c                   25.769(2)
_cell_measurement_temperature    536(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      1.15
_cell_volume                     9690.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      536(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SAMRT CCD 1K diffractometer'
_diffrn_measurement_method       '/w scan'
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62598
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_correction_T_min  0.8355
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Sheldrick, G. M. (2008). SADABS. University of G\"ottingen, Germany.'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       brick
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         13914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+0.2247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                10862
_reflns_number_total             13914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409049t_si_002_3.cif
_cod_data_source_block           1-sr
_cod_original_cell_volume        9690.8(13)
_cod_database_code               4121169