Thermal C-H borylation using a CO-free iron boryl complex
Thomas J. Mazzacano; Neal P. Mankad; Chem.Commun. 51 (2015) 5379–; doi:10.1039/C4cc09180A

data_7116779
_publ_section_title
;
 Thermal C-H borylation using a CO-free iron boryl complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              5379
_journal_paper_doi               10.1039/C4cc09180A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C17 H35 B Fe O8 P2'
_chemical_formula_weight         496.05
_chemical_name_common            CpFe(P(OMe)3)2(Bpin)
_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_update_record
;
2014-10-22 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.637(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5518(18)
_cell_length_b                   14.372(2)
_cell_length_c                   16.310(3)
_cell_measurement_reflns_used    3764
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      28.5614
_cell_measurement_theta_min      2.4746
_cell_volume                     2343.7(7)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17523
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.437
_refine_diff_density_min         -1.697
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.1174
_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          0.3086
_refine_ls_wR_factor_ref         0.3644
_reflns_number_gt                2641
_reflns_number_total             4822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc09180a2.cif
_cod_data_source_block           Ia
_cod_database_code               7116779