Oxidation of Alcohols and Activated Alkanes with Lewis Acid-Activated TEMPO.
Nguyen, Thuy-Ai D; Wright, Ashley M.; Page, Joshua S.; Wu, Guang; Hayton, Trevor W.; Inorganic chemistry 53 (2014) 11377–11387; doi:10.1021/ic5018888

data_4341314
_publ_section_title
;
 Oxidation of Alcohols and Activated Alkanes with Lewis Acid-Activated
 TEMPO.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11377
_journal_page_last               11387
_journal_paper_doi               10.1021/ic5018888
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C9 H19 Br2 Fe N O1.5'
_chemical_formula_weight         380.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3267(9)
_cell_length_b                   13.7288(10)
_cell_length_c                   16.0229(13)
_cell_measurement_reflns_used    85
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.875
_cell_measurement_theta_min      21.175
_cell_volume                     2711.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17333
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    6.985
_exptl_absorpt_correction_T_max  0.4878
_exptl_absorpt_correction_T_min  0.2741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         4170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                3119
_reflns_number_total             4170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5018888_si_002.cif
_cod_data_source_block           complex_24
_cod_depositor_comments
'Adding full bibliography for 4341313--4341314.cif.'
_cod_original_sg_symbol_H-M      Pccn
_cod_original_formula_sum        'C9 H19 Br2 Fe N O1.50'
_cod_database_code               4341314