Theoretical Study of the Spin Trapping of Hydroxyl Radical by Cyclic Nitrones: A Density Functional Theory Approach
Frederick A. Villamena; Christopher M. Hadad; Jay L. Zweier; Journal of the American Chemical Society 126 (2004) 1816–1829; doi:10.1021/ja038838k

data_4112226
_publ_section_title
;
 Theoretical Study of the Spin Trapping of Hydroxyl Radical by Cyclic
 Nitrones: A Density Functional Theory Approach
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1816
_journal_page_last               1829
_journal_paper_doi               10.1021/ja038838k
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C10 H17 N O3'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 107.04(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.198(2)
_cell_length_b                   6.272(1)
_cell_length_c                   14.501(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1060.7(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
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_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2416
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_obs          0.0370
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.3331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0951
_refine_ls_wR_factor_obs         0.0867
_reflns_number_observed          1956
_reflns_number_total             2416
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja038838ksi20031215_105912.cif
_cod_data_source_block           MS#JA034580M-3-a-50_BocMPO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.3331P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.3331P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1060.8(3)
_cod_database_code               4112226