Two-step C-H, C-P bond activation at an α-diimine iron dinitrogen complex.
Ghosh, Chandrani; Groy, Thomas L.; Bowman, Amanda C.; Trovitch, Ryan J.; Chemical communications (Cambridge, England) 52 (2016) 4553–4556; doi:10.1039/c5cc09167e

data_7118811
_publ_section_title
;
 Two-step C-H, C-P bond activation at an \a-diimine iron dinitrogen
 complex.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4553
_journal_page_last               4556
_journal_paper_doi               10.1039/c5cc09167e
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'C56 H64 Fe2 N4 P4, 0.838(C6 H6), 0.162(C5 H12)'
_chemical_formula_sum            'C61.84 H70.97 Fe2 N4 P4'
_chemical_formula_weight         1105.85
_chemical_name_common            Ghosh_CG_002_141
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-08-28 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                109.4196(7)
_cell_angle_beta                 104.5751(7)
_cell_angle_gamma                105.9630(7)
_cell_formula_units_Z            4
_cell_length_a                   13.1669(6)
_cell_length_b                   21.8049(9)
_cell_length_c                   22.8420(10)
_cell_measurement_reflns_used    6905
_cell_measurement_temperature    123.(2)
_cell_measurement_theta_max      24.6059
_cell_measurement_theta_min      2.1721
_cell_volume                     5504.3(4)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker XP v5.1 (1998)'
_computing_publication_material  'Bruker APEX2 v 2013.6-2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44824
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1324
_refine_ls_number_reflns         19392
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0398P)^2^+0.3237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                13619
_reflns_number_total             19392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc09167e2.cif
_cod_data_source_block           Ph2PPrDIPrPPhFe-dimer
_cod_depositor_comments
'Adding full bibliography for 7118809--7118811.cif.'
_cod_database_code               7118811
_shelx_res_checksum              54621
_shelx_hkl_checksum              77767