The first organic paramagnetic metal containing the aminoxyl radical
Akutsu, Hiroki; Sato, Keiko; Yamashita, Shinji; Yamada, Jun-ichi; Nakatsuji, Shin'ichi; Turner, Scott S.; Journal of Materials Chemistry 18 (2008) 3313–; doi:10.1039/b806694a

data_7202197
_publ_section_title
;
 The first organic paramagnetic metal containing the aminoxyl radical
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3313
_journal_paper_doi               10.1039/b806694a
_journal_volume                  18
_journal_year                    2008
_chemical_formula_moiety         '2(C10 H8 S8), C10 H18 N2 O5 S'
_chemical_formula_sum            'C30 H34 N2 O5 S17'
_chemical_formula_weight         1047.63
_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                97.06(3)
_cell_angle_beta                 110.22(3)
_cell_angle_gamma                83.44(3)
_cell_formula_units_Z            2
_cell_length_a                   12.436(4)
_cell_length_b                   19.528(6)
_cell_length_c                   9.326(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.1
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.2
_cell_volume                     2102.9(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10383
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     521
_refine_ls_number_reflns         3383
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters (Carruthers & Watkin, 1979)
3.1280 1.3923 2.4533 -0.1122
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                3370
_reflns_number_total             9644
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b806694a.txt
_cod_data_source_block           '_A071026e'
_cod_original_formula_sum        'C30 H34 N2 O5 S17 '
_cod_database_code               7202197