A Purely Organic Paramagnetic Metal, κ-β′′-(BEDT-TTF)2(PO-CONHC2H4SO3), Where PO = 2,2,5,5-Tetramethyl-3-pyrrolin-1-oxyl Free Radical†
Akutsu, Hiroki; Yamashita, Shinji; Yamada, Jun-ichi; Nakatsuji, Shin’ichi; Hosokoshi, Yuko; Turner, Scott S.; Chemistry of Materials 23 (2011) 762–; doi:10.1021/cm100984z

data_4000701
_publ_section_title
;
 A Purely Organic Paramagnetic Metal,
 \k-\b&#x2032;&#x2032;-(BEDT-TTF)2(PO-CONHC2H4SO3), Where PO =
 2,2,5,5-Tetramethyl-3-pyrrolin-1-oxyl Free Radical&#x2020;
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              762
_journal_paper_doi               10.1021/cm100984z
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         'C11 H18 N2 O5 S, 2(C10 H8 S8)'
_chemical_formula_sum            'C31 H34 N2 O5 S17'
_chemical_formula_weight         1059.74
_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                89.448(2)
_cell_angle_beta                 87.3821(12)
_cell_angle_gamma                83.2487(9)
_cell_formula_units_Z            4
_cell_length_a                   8.711(2)
_cell_length_b                   11.8136(4)
_cell_length_c                   40.528(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4137.4(12)
_computing_cell_refinement       'Rigaku Diffractometer Controller'
_computing_data_collection       'Rigaku Diffractometer Controller'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  CRYSTALS
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_measured_fraction_theta_full 0.764
_diffrn_measured_fraction_theta_max 0.764
_diffrn_measurement_device_type  'ADSC Quantum CCD on Rigaku AFC-7R'
_diffrn_measurement_method       PHIOMEGA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            27895
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.297299
_exptl_absorpt_correction_T_min  0.5881087
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction, 
Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2188.149
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1514
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     989
_refine_ls_number_reflns         5700
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.000304
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                6689
_reflns_number_total             14510
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm100984z_si_001.cif
_cod_data_source_block           ETprne
_cod_original_cell_volume        4137.3(12)
_cod_original_formula_sum        'C31 H34 N2 O5 S17 '
_cod_database_code               4000701