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_1551067
_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         'C46 H42 Cl Fe N3'
_chemical_formula_sum            'C46 H42 Cl Fe N3'
_chemical_formula_weight         728.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-10-24 deposited with the CCDC.    2019-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.648(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.583(4)
_cell_length_b                   11.705(3)
_cell_length_c                   19.314(4)
_cell_measurement_reflns_used    430
_cell_measurement_temperature    150
_cell_measurement_theta_max      14.29
_cell_measurement_theta_min      2.93
_cell_volume                     4158.9(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_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 0.979
_diffrn_measured_fraction_theta_max 0.973
_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  0.1016
_diffrn_reflns_av_unetI/netI     0.4350
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11752
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.706
_diffrn_reflns_theta_min         2.115
_exptl_absorpt_coefficient_mu    0.460
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7703
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      0.727
_refine_ls_R_factor_all          0.2834
_refine_ls_R_factor_gt           0.0900
_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^)+(0.1226P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2037
_reflns_number_total             7703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cy02319k2.cif
_cod_data_source_block           1c
_cod_original_cell_volume        4158.8(16)
_cod_database_code               1551067
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              65143
_platon_squeeze_void_probe_radius 1.20