Reducing Power of Simple Polyphenols by Electron-Transfer Reactions Using a New Stable Radical of the PTM Series, Tris(2,3,5,6-tetrachloro-4-nitrophenyl)methyl Radical
Josep Lluís Torres; Anna Carreras; Aurora Jiménez; Enric Brillas; Xavier Torrelles; Jordi Rius; Luis Juliá; Journal of Organic Chemistry 72 (2007) 3750–3756; doi:10.1021/jo062665a

data_4022856
_publ_section_title
;
 Reducing Power of Simple Polyphenols by Electron-Transfer
 Reactions Using a New Stable Radical of the PTM Series,
 Tris(2,3,5,6-tetrachloro-4-nitrophenyl)methyl Radical
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3750
_journal_page_last               3756
_journal_paper_doi               10.1021/jo062665a
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C19 Cl12 N3 O6'
_chemical_formula_weight         791.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.87
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.581
_cell_length_b                   20.907
_cell_length_c                   9.078
_cell_measurement_temperature    293(2)
_cell_volume                     3130.5
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4563
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.100
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             1548
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.120
_refine_ls_goodness_of_fit_obs   1.228
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_restrained_S_obs      1.228
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_obs          0.0776
_refine_ls_shift/esd_max         0.085
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1898P)^2^+1.1680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2723
_refine_ls_wR_factor_obs         0.2598
_reflns_number_observed          3485
_reflns_number_total             4563
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jo062665asi20070315_085423.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1898P)^2^+1.1680P] 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^)+(0.1898P)^2^+1.1680P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4022856