N–H Activation by Rh(I) via Metal–Ligand Cooperation
Feller, Moran; Diskin-Posner, Yael; Shimon, Linda J. W.; Ben-Ari, Eyal; Milstein, David; Organometallics 31 (2012) 4083–4101; doi:10.1021/om300248r

data_4078189
_publ_section_title
;
 N--H Activation by Rh(I) via Metal--Ligand Cooperation
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              4083
_journal_page_last               4101
_journal_paper_doi               10.1021/om300248r
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C25 H42 N3 P Rh, B F4'
_chemical_formula_sum            'C25 H42 B F4 N3 P Rh'
_chemical_formula_weight         605.31
_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                74.9166(7)
_cell_angle_beta                 84.3107(7)
_cell_angle_gamma                72.6717(6)
_cell_formula_units_Z            4
_cell_length_a                   10.6386(2)
_cell_length_b                   15.1960(2)
_cell_length_c                   18.7985(3)
_cell_measurement_reflns_used    12761
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     2800.39(8)
_computing_cell_refinement       HKL
_computing_data_collection       'Bruker -Nonius collect package'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altmore et al, 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega and phi scans'
_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  0.1109
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69895
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.9007
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Nonius KappaCCD'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.632
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         12838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0737P)^2^+3.0763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                9445
_reflns_number_total             12838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300248r_si_001.cif
_cod_data_source_block           complex_16
_cod_depositor_comments          'Adding value of _journal_page_first.'
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078189