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_4023421
_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         C42H44N2O4Rh
_chemical_formula_sum            'C42 H44 N2 O4 Rh'
_chemical_formula_weight         743.70
_chemical_name_common            diRh27
_chemical_name_systematic
;
 ?
;
_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                69.613(5)
_cell_angle_beta                 84.172(5)
_cell_angle_gamma                77.614(5)
_cell_formula_units_Z            2
_cell_length_a                   11.256(5)
_cell_length_b                   12.538(5)
_cell_length_c                   15.367(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_volume                     1984.7(13)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30833
_diffrn_reflns_theta_full        21.30
_diffrn_reflns_theta_max         21.30
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.341
_refine_ls_extinction_coef       0.064(5)
_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   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1388P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                3477
_reflns_number_total             4408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800087n-File003.cif
_cod_data_source_block           diRh27
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               4023421