Abnormal Ligand Binding and Reversible Ring Hydrogenation in the Reaction of Imidazolium Salts with IrH5(PPh3)2
Stephan Gründemann; Anes Kovacevic; Martin Albrecht; Jack W. Faller; Robert H. Crabtree; Journal of the American Chemical Society 124 (2002) 10473–10481; doi:10.1021/ja026735g

data_4115107
_publ_contact_author_address
;
    Department of Chemistry, Yale University, New Haven, CT 06520-8107 USA
;
_publ_contact_author_email       ' Jack.faller@yale.edu '
_publ_contact_author_fax         ' (203)-432-6144 '
_publ_contact_author_name        ' J. W. Faller'
_publ_contact_author_phone       ' (203)-432-3954 '
_publ_section_title
;
 Abnormal Ligand Binding and Reversible Ring Hydrogenation in the Reaction
 of Imidazolium Salts with IrH5(PPh3)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10473
_journal_page_last               10481
_journal_paper_doi               10.1021/ja026735g
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C53 H51 Ir N3 P2, B F4'
_chemical_formula_sum            'C53 H51 B F4 Ir N3 P2'
_chemical_formula_weight         1070.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.335(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6490(6)
_cell_length_b                   26.0118(11)
_cell_length_c                   16.281(9)
_cell_measurement_reflns_used    48257
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     4758(3)
_computing_cell_refinement       Denzo-SMN
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_computing_data_reduction        Denzo-SMN
_computing_publication_material  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_refinement  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      183.2
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
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_diffrn_radiation_detector       CCD
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_diffrn_reflns_av_R_equivalents  0.13440
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29312
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0.00
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.913
_refine_ls_goodness_of_fit_ref   0.750
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     577
_refine_ls_number_reflns         3056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.1500
_refine_ls_shift/su_mean         0.0035
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.071
_refine_ls_wR_factor_ref         0.033
_reflns_number_gt                3056
_reflns_number_total             8557
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ja026735g_s1_1.cif
_cod_data_source_block           '_16aJ2160'
_cod_original_cell_volume        4757.6(16)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C53 H51 B F4 Ir N3 P2 '
_cod_database_code               4115107