Hemilabile β-Aminophosphine Ligands Derived from 1,3,5-Triaza-7-phosphaadamantane: Application in Aqueous Ruthenium Catalyzed Nitrile Hydration
Wei-Chih Lee; Jeremiah M. Sears; Raphel A. Enow; Kelly Eads; Donald A. Krogstad; Brian J. Frost; Inorganic Chemistry 52 (2013) 1737–1746; doi:10.1021/ic301160x

data_4333792
_publ_contact_author_address
; 
Department of Chemistry
University of Nevada
Reno NV 89557 USA 
;
_publ_contact_author_email       frost@unr.edu
_publ_contact_author_fax         +1-775-784-1993
_publ_contact_author_name        'Brian J. Frost'
_publ_contact_author_phone       +1-775-784-6804
_publ_section_title
;
 Hemilabile \b-Aminophosphine Ligands Derived from
 1,3,5-Triaza-7-phosphaadamantane: Application in Aqueous Ruthenium
 Catalyzed Nitrile Hydration
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1737
_journal_page_last               1746
_journal_paper_doi               10.1021/ic301160x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C19 H23 N4 P'
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_atom_sites_solution_secondary   difmap
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_cell_length_b                   11.93070(10)
_cell_length_c                   12.46390(10)
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_cell_measurement_temperature    100(2)
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_cell_volume                     832.027(18)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
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_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9466
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clear
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.08
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_refine_diff_density_min         -0.473
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0512
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+1.0234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                2999
_reflns_number_total             3278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301160x_si_002_1.cif
_cod_data_source_block           bjf389
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_cod_database_code               4333792