Formation of an iron phosphine-borane complex by formal insertion of BH₃ into the Fe-P bond.
Frank, Nicolas; Hanau, Katharina; Flosdorf, Kimon; Langer, Robert; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11252–11261; doi:10.1039/c3dt51254a

data_7023384
_publ_section_title
;
 Formation of an iron phosphine-borane complex by formal insertion of
 BH&#x2083; into the Fe-P bond.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11252
_journal_page_last               11261
_journal_paper_doi               10.1039/c3dt51254a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C52 H48 Fe N4 P4, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C54 H51 B2 F8 Fe N5 P4'
_chemical_formula_weight         1123.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                85.36(3)
_cell_angle_beta                 83.54(3)
_cell_angle_gamma                68.09(3)
_cell_formula_units_Z            2
_cell_length_a                   11.829(2)
_cell_length_b                   12.626(3)
_cell_length_c                   19.276(4)
_cell_measurement_reflns_used    142
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.29
_cell_measurement_theta_min      7.09
_cell_volume                     2651.7(11)
_computing_cell_refinement       'X-Area 1.56 (Stoe 2011)'
_computing_data_collection       'X-Area 1.56 (Stoe 2011)'
_computing_data_reduction        'X-Area 1.56 (Stoe 2011)'
_computing_molecular_graphics    'DIAMOND 3.2g (Brandenburg 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  IPDS2T
_diffrn_measurement_method       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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25461
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.9119
_exptl_absorpt_correction_T_min  0.8606
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe, X-Area Ver. 1.56'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         11169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.4028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                9447
_reflns_number_total             11169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51254a.txt
_cod_data_source_block           compound3
_cod_original_cell_volume        2651.6(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023384