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_7016938
_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_formula_sum            'C64.5 H85 Cl F6 I3 N8 O0 P Rh2'
_chemical_formula_weight         1739.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.7628(17)
_cell_length_b                   26.7351(18)
_cell_length_c                   20.3079(11)
_cell_measurement_reflns_used    17228
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      1.26
_cell_volume                     14530.4(16)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.1184
_diffrn_reflns_av_sigmaI/netI    0.1387
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57955
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS, (PLATON03, Speck, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             6904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.074
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         12927
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.2121
_refine_ls_R_factor_gt           0.0827
_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^)+(0.1202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                4389
_reflns_number_total             12927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11116g.txt
_cod_data_source_block           complex-3b
_cod_original_formula_sum        'C64.50 H85 Cl F6 I3 N8 O0 P Rh2'
_cod_database_code               7016938