1,4-Hydroxybiradical Behavior Revealed through Crystal Structure-Solid-State Reactivity Correlations
Dario Braga; Shuang Chen; Heather Filson; Lucia Maini; Matthew R. Netherton; Brian O. Patrick; John R. Scheffer; Carl Scott; Wujiong Xia; Journal of the American Chemical Society 126 (2004) 3511–3520; doi:10.1021/ja039076w

data_4112360
_publ_contact_author_address
;
   Department of Chemistry
   The University of British Columbia
   2036 Main Mall
   Vancouver, BC V6T 1Z1
;
_publ_contact_author_email       ' scheffer@chem.ubc.ca '
_publ_contact_author_fax         ' 604-822-2847 '
_publ_contact_author_name        ' Dr John R. Scheffer'
_publ_contact_author_phone       ' 604-822-3496 '
_publ_section_title
;
 1,4-Hydroxybiradical Behavior Revealed through Crystal
 Structure-Solid-State Reactivity Correlations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3511
_journal_page_last               3520
_journal_paper_doi               10.1021/ja039076w
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C20 H24 O '
_chemical_formula_sum            'C20 H24 O'
_chemical_formula_weight         280.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.52(3)
_cell_angle_beta                 109.01(4)
_cell_angle_gamma                62.27(2)
_cell_formula_units_Z            2
_cell_length_a                   10.898(4)
_cell_length_b                   11.213(2)
_cell_length_c                   7.218(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      12.7
_cell_volume                     738.1(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR97 (Altomare, et. al. 1998)
;
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       '\w - 2\q'
_diffrn_orient_matrix_UB_11      0.03039
_diffrn_orient_matrix_UB_12      -0.09630
_diffrn_orient_matrix_UB_13      0.02474
_diffrn_orient_matrix_UB_21      -0.09939
_diffrn_orient_matrix_UB_22      0.02413
_diffrn_orient_matrix_UB_23      0.00554
_diffrn_orient_matrix_UB_31      -0.02989
_diffrn_orient_matrix_UB_32      -0.01728
_diffrn_orient_matrix_UB_33      -0.14434
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02276
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4513
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        -0.74
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       prism
_exptl_crystal_F_000             304.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.11
_refine_ls_extinction_coef       0.0000076(8)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.720
_refine_ls_goodness_of_fit_ref   2.151
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0590
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0553
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                2345
_reflns_number_total             4305
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ja039076wsi20031015_043604_06.cif
_cod_data_source_block           13c
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C20 H24 O '
_cod_database_code               4112360