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_4000700
_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         'C24 H20 P, C11 H18 N2 O5 S '
_chemical_formula_sum            'C35 H38 N2 O5 P S'
_chemical_formula_weight         629.73
_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                112.458(3)
_cell_angle_beta                 99.9654(9)
_cell_angle_gamma                99.1630(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6417(6)
_cell_length_b                   11.7774(7)
_cell_length_c                   13.7069(13)
_cell_measurement_temperature    295.1
_cell_volume                     1657.3(2)
_computing_cell_refinement       'Rigaku Diffractometer Controller'
_computing_data_collection       'Rigaku Diffractometer Controller'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Quantum1 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  0.042
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14488
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  1.000002
_exptl_absorpt_correction_T_min  0.5789092
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction, 
Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             666.00
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.63
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     435
_refine_ls_number_reflns         4524
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 5 parameters (Carruthers & Watkin, 1979)
    7.2832    -12.5253    -0.2357    -2.6642    -3.7053
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                4487
_reflns_number_total             6879
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm100984z_si_001.cif
_cod_data_source_block           '_TPPprne'
_cod_original_cell_volume        1657.4(2)
_cod_original_formula_sum        'C35 H38 N2 O5 P S '
_cod_database_code               4000700