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_7116780
_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            'C23 H24 B F18 Fe O8 P3'
_chemical_formula_weight         929.99
_chemical_name_common            CpFe(P(OCH2CF3)3)2(Bpin)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.1998(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7235(5)
_cell_length_b                   18.0733(9)
_cell_length_c                   18.7761(8)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      24.6036
_cell_measurement_theta_min      2.2011
_cell_volume                     3581.5(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37905
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         6114
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.440
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                4824
_reflns_number_total             6114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc09180a2.cif
_cod_data_source_block           Ib
_cod_database_code               7116780