Imidazole-Substituted Oxoverdazyl Radical As a Mediator of Intramolecular and Intermolecular Exchange Interaction
Lucie Norel; Fabrice Pointillart; Cyrille Train; Lise-Marie Chamoreau; Kamal Boubekeur; Yves Journaux; Aaron Brieger; David J. R. Brook; Inorganic Chemistry 47 (2008) 2396–2403; doi:10.1021/ic701400b

data_4304067
_publ_contact_author_address
;Laboratoire de Chimie Inorganique et Mat\'eriaux Mol\'eculaires, UMR 7071,
IFR 2769,
Universit\'e Pierre et Marie Curie-Paris6, case 42,
4 place Jussieu
F75252 Paris cedex 5
;
_publ_contact_author_email       train@ccr.jussieu.fr
_publ_contact_author_name        'Train, Cyrille'
_publ_section_title
;
Imidazole-Substituted Oxoverdazyl Radical As a Mediator of Intramolecular
and Intermolecular Exchange Interaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2396
_journal_page_last               2403
_journal_paper_doi               10.1021/ic701400b
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C7 H19 N6 O6'
_chemical_formula_sum            'C7 H19 N6 O6'
_chemical_formula_weight         283.28
_chemical_name_systematic        3-(2-imidazol)-1,5-dimethyl-6-oxoverdazyl
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-07-06T00:15:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.275(4)
_cell_angle_beta                 71.895(4)
_cell_angle_gamma                76.380(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7838(5)
_cell_length_b                   10.4162(7)
_cell_length_c                   10.7447(7)
_cell_measurement_reflns_used    2710
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.77
_cell_measurement_wavelength     0.71073
_cell_volume                     700.56(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX2 kappa'
_diffrn_measurement_method       'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14457
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1343P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.228
_reflns_number_gt                1982
_reflns_number_total             3380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701400b-file004.cif
_cod_data_source_block           brok
_cod_original_cell_volume        700.56(8)
_cod_database_code               4304067