Axial Coordination of NHC Ligands on Dirhodium(II) Complexes: Generation of a New Family of Catalysts
Alexandre F. Trindade; Pedro M. P. Gois; Luís F. Veiros; Vânia André; M. Teresa Duarte; Carlos A. M. Afonso; Stephen Cack; F. Geoffrey; N. Cloke; Journal of Organic Chemistry 73 (2008) 4076–4086; doi:10.1021/jo800087n

data_4023423
_publ_section_title
;
 Axial Coordination of NHC Ligands on Dirhodium(II) Complexes:
 Generation of a New Family of Catalysts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4076
_journal_page_last               4086
_journal_paper_doi               10.1021/jo800087n
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C39 H56 N2 O9 Rh2'
_chemical_formula_sum            'C39 H56 N2 O9 Rh2'
_chemical_formula_weight         902.68
_chemical_name_common            diRhTHF
_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                 105.540(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.537(8)
_cell_length_b                   12.284(7)
_cell_length_c                   19.233(7)
_cell_measurement_reflns_used    7247
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.93
_cell_volume                     3992(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2259
_diffrn_reflns_av_sigmaI/netI    0.1931
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37555
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.726
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.00192(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7247
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0312P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                3514
_reflns_number_total             7247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800087n-File005.cif
_cod_data_source_block           diRhTHF
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4023423