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_1551068
_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         'C69 H93 Fe2 N5'
_chemical_formula_sum            'C69 H93 Fe2 N5'
_chemical_formula_weight         1104.18
_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
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-10-24 deposited with the CCDC.    2019-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                107.001(4)
_cell_angle_beta                 92.917(4)
_cell_angle_gamma                100.939(4)
_cell_formula_units_Z            2
_cell_length_a                   14.0411(13)
_cell_length_b                   16.3354(14)
_cell_length_c                   17.4433(18)
_cell_measurement_reflns_used    6764
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.41
_cell_volume                     3732.4(6)
_computing_data_collection       'Bruker APEX2'
_computing_molecular_graphics    enCIFer
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_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  0.0483
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25583
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.778
_diffrn_reflns_theta_min         1.487
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_description       prism
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         14088
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0899P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9548
_reflns_number_total             14088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cy02319k2.cif
_cod_data_source_block           2
_cod_database_code               1551068
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              34071
_platon_squeeze_void_probe_radius 1.20