New π-Electron Donors with a 2,2,5,5-Tetramethylpyrrolin-1-yloxyl Radical Designed for Magnetic Molecular Conductors
Fujiwara, Emiko; Aonuma, Shuji; Fujiwara, Hideki; Sugimoto, Toyonari; Misaki, Yohji; Chemistry Letters 37 (2008) 84–; doi:10.1246/cl.2008.84

data_8000195
_publ_section_title
;
 New \p-Electron Donors with a 2,2,5,5-Tetramethylpyrrolin-1-yloxyl
 Radical Designed for Magnetic Molecular Conductors
;
_journal_issue                   1
_journal_name_full               'Chemistry Letters'
_journal_page_first              84
_journal_paper_doi               10.1246/cl.2008.84
_journal_volume                  37
_journal_year                    2008
_chemical_formula_moiety         'C20 H23 N2 O S8 '
_chemical_formula_sum            'C20 H23 N2 O S8'
_chemical_formula_weight         563.89
_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                99.25(4)
_cell_angle_beta                 100.63(4)
_cell_angle_gamma                87.81(3)
_cell_formula_units_Z            2
_cell_length_a                   10.962(5)
_cell_length_b                   17.938(7)
_cell_length_c                   6.670(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      8.8
_cell_measurement_theta_min      3.5
_cell_volume                     1272.2(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15600
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        -2.07
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             586.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3017
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    3.1242    2.0213    2.5068
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                3012
_reflns_number_total             7439
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            37-84sup1.cif
_cod_data_source_block           '_ETR'
_cod_original_cell_volume        1272(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C20 H23 N2 O S8 '
_cod_database_code               8000195