Unusual Ar-H/Rh-H JHH NMR Coupling in Complexes of Rhodium(III): Experimental Evidence and Theoretical Support for an η1-Arene Structure
Jennifer R. Krumper; Michael Gerisch; Alessandra Magistrato; Ursula Rothlisberger; Robert G. Bergman; T. Don Tilley; Journal of the American Chemical Society 126 (2004) 12492–12502; doi:10.1021/ja047665b

data_4113011
_publ_section_title
;
 Unusual Ar-H/Rh-H JHH NMR Coupling in Complexes of Rhodium(III):
 Experimental Evidence and Theoretical Support for an \h1-Arene Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12492
_journal_page_last               12502
_journal_paper_doi               10.1021/ja047665b
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C20 H29 Cl2 N2 O2 Rh '
_chemical_formula_sum            'C20 H29 Cl2 N2 O2 Rh'
_chemical_formula_weight         503.27
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Thu Apr 29 13:46:37 2004'
_audit_creation_method           'by teXsan'
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_cell_angle_gamma                90
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_cell_length_c                   13.9502(8)
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_cell_measurement_temperature    156.2
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.8
_cell_volume                     2174.3(2)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.054'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
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_diffrn_measured_fraction_theta_max 1.6903
_diffrn_measurement_device_type  'Bruker SMART 1000'
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_limit_h_max       13
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_exptl_crystal_colour            orange
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_exptl_crystal_description       tablet
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_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.36
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
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_cod_data_source_block           Jen_Krumper's_hopeful_H-bo
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C20 H29 Cl2 N2 O2 Rh '
_cod_database_code               4113011