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_4331054
_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         'O N C8 H11'
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_cell_length_b                   10.9211(2)
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_cell_measurement_theta_min      6.54
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_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
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_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
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_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  SATURN
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.2245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0799
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic301601c_si_002_9.cif
_cod_data_source_block           2-(2'-pyridyl)-2-propanol
_cod_original_cell_volume        741.48(6)
_cod_original_formula_sum        'O N C8 H11'
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