Strong Supramolecular-Based Magnetic Exchange in π-Stacked Radicals. Structure and Magnetism of a Hydrogen-Bonded Verdazyl Radical: Hydroquinone Molecular Solid
Robin G. Hicks; Martin T. Lemaire; Lars Öhrström; John F. Richardson; Laurence K. Thompson; Zhiqiang Xu; Journal of the American Chemical Society 123 (2001) 7154–7159; doi:10.1021/ja010725i

data_4115622
_publ_contact_author
;
 Dr. Robin G. Hicks
 Department of Chemistry
 University of Victoria
 P.O. Box 3065
 Victoria,  B.C.
 V8W 3V6  CANADA
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_publ_contact_author_email       rhicks@uvic.ca
_publ_contact_author_fax         '(250) 721-7147'
_publ_contact_author_phone       '(250) 721-7181'
_publ_section_title
;
 Strong Supramolecular-Based Magnetic Exchange in \p-Stacked Radicals.
 Structure and Magnetism of a Hydrogen-Bonded Verdazyl Radical:
 Hydroquinone Molecular Solid
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7154
_journal_page_last               7159
_journal_paper_doi               10.1021/ja010725i
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'C9 H10 N5 O; C6 H6 O2'
_chemical_formula_sum            'C15 H16 N5 O3'
_chemical_formula_weight         314.32
_chemical_name_systematic
;
 1,5-dimethyl-3-(2-pyridyl)-6-oxoverdazyl: hydroquionone, 1:1 cocrystal
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.930(10)
_cell_angle_beta                 80.161(20)
_cell_angle_gamma                87.029(20)
_cell_formula_units_Z            2
_cell_length_a                   6.820(2)
_cell_length_b                   10.450(4)
_cell_length_c                   10.738(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      14.50
_cell_volume                     751.5(4)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2794
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            maroon
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             330.15
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       4312(1671)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.04
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0050F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.081
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          1674
_reflns_number_total             2637
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ja010725i.cif
_cod_data_source_block           C15H16N5O3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0050F^2^)' 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^(F)+0.0050F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C15 H16 N5 O3 '
_cod_database_code               4115622