Chelating bis-carbene rhodium(iii) complexes in transfer hydrogenation of ketones and iminesElectronic supplementary information (ESI) available: spectroscopic data for the rhodium(iii) complexes. See http://www.rsc.org/suppdata/cc/b1/b109491b/
Albrecht, Martin; Crabtree, Robert H.; Mata, Jose; Peris, Eduardo; Chemical Communications  (2002) 32–; doi:10.1039/b109491b

data_7114551
_publ_section_title
;
 Chelating bis-carbene rhodium(iii) complexes in transfer hydrogenation of
 ketones and iminesElectronic supplementary information (ESI) available:
 spectroscopic data for the rhodium(iii) complexes. See
 http://www.rsc.org/suppdata/cc/b1/b109491b/
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              32
_journal_paper_doi               10.1039/b109491b
_journal_year                    2002
_chemical_formula_sum            'C22 H29 I2 N4 O2 Rh'
_chemical_formula_weight         738.20
_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                 103.260(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.654(3)
_cell_length_b                   17.372(6)
_cell_length_c                   18.001(6)
_cell_measurement_temperature    566(2)
_cell_volume                     2634.1(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      566(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11164
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.016
_exptl_absorpt_correction_T_max  1.955780
_exptl_absorpt_correction_T_min  1.279350
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            Prism
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Orange
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+2.9480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                2314
_reflns_number_total             3212
_reflns_threshold_expression     &gt;2sigma(I)
_cod_data_source_file            b109491b.txt
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2634.2(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114551