A molecular iron catalyst for the acceptorless dehydrogenation and hydrogenation of N-heterocycles.
Chakraborty, Sumit; Brennessel, William W.; Jones, William D.; Journal of the American Chemical Society 136 (2014) 8564–8567; doi:10.1021/ja504523b

data_4121970
_publ_section_title
;
 A molecular iron catalyst for the acceptorless dehydrogenation and
 hydrogenation of N-heterocycles.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8564
_journal_page_last               8567
_journal_paper_doi               10.1021/ja504523b
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C17 H37 Fe N O P2'
_chemical_formula_sum            'C17 H37 Fe N O P2'
_chemical_formula_weight         389.26
_chemical_name_common            jonsc21
_chemical_name_systematic
; 
  (iPr2PCH2CH2NCH2CH2PiPr2)FeH(CO)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 85.395(2)
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_cell_length_b                   8.8684(9)
_cell_length_c                   17.4002(17)
_cell_measurement_reflns_used    3959
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      38.33
_cell_measurement_theta_min      2.58
_cell_volume                     1042.52(18)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_computing_structure_solution    'SIR2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0343
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_diffrn_reflns_Laue_measured_fraction_max 0.940
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_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        37.036
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_diffrn_reflns_theta_min         1.206
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.7476
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            red
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.32
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         11119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.1422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9248
_reflns_number_total             11119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja504523b_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments          'Adding full bibliography for 4121970.cif.'
_cod_database_code               4121970
_shelx_estimated_absorpt_t_min   0.766
_shelx_estimated_absorpt_t_max   0.902
_shelxl_version_number           2014-3
_shelx_res_checksum              99541
_shelx_hkl_checksum              27862