Symmetrical Hydrogen Bonds in Iridium(III) Alkoxides with Relevance to Outer Sphere Hydrogen Transfer
Nathan D. Schley; Stéphanie Halbert; Christophe Raynaud; Odile Eisenstein; Robert H. Crabtree; Inorganic Chemistry 51 (2012) 12313–12323; doi:10.1021/ic301601c

data_4331047
_publ_contact_author_address
;    Department of Chemistry
     Yale University
     225 Prospect St
     PO Box 208107
     New Haven, CT 06520-8107
     USA
;
_publ_contact_author_email       robert.crabtree@yale.edu
_publ_contact_author_fax         '+203 432 6144'
_publ_contact_author_name        'Dr. Robert H Crabtree'
_publ_contact_author_phone       '+203 432 3925'
_publ_section_title
;
 Symmetrical Hydrogen Bonds in Iridium(III) Alkoxides with Relevance to
 Outer Sphere Hydrogen Transfer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12313
_journal_page_last               12323
_journal_paper_doi               10.1021/ic301601c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Ir C42 H45 N O B'
_chemical_formula_sum            'C42 H45 B Ir N O'
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_symmetry_cell_setting           monoclinic
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_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
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_cell_angle_beta                 112.699(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.3596(12)
_cell_length_b                   15.4413(3)
_cell_length_c                   14.6362(3)
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_cell_measurement_temperature    93
_cell_measurement_theta_max      63.70
_cell_measurement_theta_min      6.53
_cell_volume                     3410.9(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
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_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  SATURN
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
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_exptl_absorpt_coefficient_mu    7.656
_exptl_absorpt_correction_T_max  0.632
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2009)'
_exptl_crystal_colour            Orange
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_refine_diff_density_min         -0.900
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0164P)^2^+12.8067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0889
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic301601c_si_002_2.cif
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_cod_original_formula_sum        'Ir C42 H45 N O B'
_cod_database_code               4331047