C-H and C-O oxidative addition in reactions of aryl carboxylates with a PNP pincer-ligated Rh(I) fragment
Yanjun Zhu; Dan A. Smith; David E. Herbert; Sylvain Gatard; Oleg V. Ozerov; Chem.Commun. 48 (2012) 218–; doi:10.1039/c1cc15845g

data_7107144
_publ_section_title
;
 C-H and C-O oxidative addition in reactions of aryl carboxylates with a
 PNP pincer-ligated Rh(I) fragment
;
_journal_name_full               Chem.Commun.
_journal_page_first              218
_journal_paper_doi               10.1039/c1cc15845g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C32 H45 F N P2 Rh'
_chemical_formula_sum            'C32 H45 F N P2 Rh'
_chemical_formula_weight         627.54
_chemical_name_common            PNPRh(C6H4F)(H)
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.901(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.308(14)
_cell_length_b                   10.032(9)
_cell_length_c                   19.376(18)
_cell_measurement_reflns_used    3909
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.40
_cell_volume                     2965(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1177
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32901
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.6462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         7025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.6834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                4907
_reflns_number_total             7025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15845g.txt
_cod_data_source_block           oz225_das079
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7107144