Hydroboration of terminal olefins with pinacolborane catalyzed by new 2-iminopyrrolyl iron(II) complexes
Gomes, Pedro T.; Cruz, Tiago Carpinteiro; Pereira, Laura C. J.; Waerenborgh, João Carlos; Veiros, Luis F.; Catalysis Science & Technology  (2019) –; doi:10.1039/C8CY02319K

data_1551066
_publ_section_title
;
 Hydroboration of terminal olefins with pinacolborane catalyzed by new
 2-iminopyrrolyl iron(II) complexes
;
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_paper_doi               10.1039/C8CY02319K
_journal_year                    2019
_chemical_formula_moiety         'C39 H51 Fe N2'
_chemical_formula_sum            'C39 H51 Fe N2'
_chemical_formula_weight         603.66
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-08 deposited with the CCDC.    2019-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                103.90(2)
_cell_angle_beta                 93.89(3)
_cell_angle_gamma                91.43(3)
_cell_formula_units_Z            2
_cell_length_a                   9.606(6)
_cell_length_b                   10.504(6)
_cell_length_c                   17.317(10)
_cell_measurement_reflns_used    1420
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.35
_cell_measurement_theta_min      2.58
_cell_volume                     1690.7(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    enCIFer
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.1694
_diffrn_reflns_Laue_measured_fraction_full 0.864
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9187
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         25.911
_diffrn_reflns_theta_min         2.430
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       prism
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       0.72(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.1314
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3289
_refine_ls_wR_factor_ref         0.3628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3147
_reflns_number_total             5568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cy02319k2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1690.7(18)
_cod_database_code               1551066
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              92605