Smooth C(alkyl)-H bond activation in rhodium complexes comprising abnormal carbene ligands.
Krüger, Anneke; Häller, L Jonas L; Müller-Bunz, Helge; Serada, Olha; Neels, Antonia; Macgregor, Stuart A.; Albrecht, Martin; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9911–9920; doi:10.1039/c1dt11116g

data_7016941
_publ_section_title
;
 Smooth C(alkyl)-H bond activation in rhodium complexes comprising
 abnormal carbene ligands.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9911
_journal_page_last               9920
_journal_paper_doi               10.1039/c1dt11116g
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H30 I2 N5 Rh'
_chemical_formula_sum            'C19 H30 I2 N5 Rh'
_chemical_formula_weight         685.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                68.734(3)
_cell_angle_beta                 73.159(3)
_cell_angle_gamma                66.537(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6131(11)
_cell_length_b                   8.3587(11)
_cell_length_c                   10.6771(15)
_cell_measurement_reflns_used    4612
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.77
_cell_volume                     572.37(14)
_computing_cell_refinement       'Bruker SAINT'
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9954
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    3.457
_exptl_absorpt_correction_T_max  0.9663
_exptl_absorpt_correction_T_min  0.5474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) for selected reflections was 0.066 before and 0.033 after
correction. The Ratio of minimum to maximum transmission is 0.566535.
The \l/2 correction factor is 0.0015
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.168
_refine_diff_density_min         -2.919
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4798
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0401P)^2^+2.3755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                4510
_reflns_number_total             4798
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt11116g.txt
_cod_data_source_block           complex-6
_cod_database_code               7016941