Rhodium(I), a Carbene-Transfer Transition-Metal Ion and a Synthetic Route to Symmetrical and Asymmetrical Substitutedtrans-RhCl(CO)(NHC)(NHC) Complexes
Bittermann, Agnes; Herdtweck, Eberhardt; Härter, Peter; Herrmann, Wolfgang A.; Organometallics 28 (2009) 6963–; doi:10.1021/om900785p

data_4070401
_publ_section_title
;
 Rhodium(I), a Carbene-Transfer Transition-Metal Ion and a Synthetic Route
 to Symmetrical and Asymmetrical Substitutedtrans-RhCl(CO)(NHC)(NHC)
 Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6963
_journal_paper_doi               10.1021/om900785p
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C23 H22 Cl2 I N4 O Rh'
_chemical_formula_sum            'C23 H22 Cl2 I N4 O Rh'
_chemical_formula_weight         671.16
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.6203(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.2633(6)
_cell_length_b                   12.0426(3)
_cell_length_c                   21.5049(5)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.92
_cell_volume                     5480.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      293(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73073
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  0.5514
_exptl_absorpt_correction_T_min  0.4546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.448
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     291
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+12.9419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                4546
_reflns_number_total             4938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om900785p_si_002.cif
_cod_data_source_block           BITM-6077-293
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4070401