Anion polarity-induced dual oxidation states in a dual-layered purely organic paramagnetic charge-transfer salt, (TTF)3(PO-CON(CH3)C2H4SO3)2, where PO = 2,2,5,5-tetramethyl-3-pyrrolin-1-oxyl free radical
Akutsu, Hiroki; Kawamura, Atsushi; Yamada, Jun-ichi; Nakatsuji, Shin'ichi; Turner, Scott S.; CrystEngComm 13 (2011) 5281–; doi:10.1039/c1ce05578j

data_7215442
_publ_section_title
;
 Anion polarity-induced dual oxidation states in a dual-layered purely
 organic paramagnetic charge-transfer salt, (TTF)3(PO-CON(CH3)C2H4SO3)2,
 where PO = 2,2,5,5-tetramethyl-3-pyrrolin-1-oxyl free radical
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5281
_journal_paper_doi               10.1039/c1ce05578j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C24 H20 P, C12 H20 N2 O5 S, H2 O'
_chemical_formula_sum            'C36 H42 N2 O6 P S'
_chemical_formula_weight         661.77
_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
_cell_angle_alpha                93.603(6)
_cell_angle_beta                 113.6220(10)
_cell_angle_gamma                91.911(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3326(14)
_cell_length_b                   12.7665(12)
_cell_length_c                   13.3078(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    295
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1756.9(3)
_computing_cell_refinement       'Rigaku Diffractometer Controller'
_computing_data_collection       'Rigaku Diffractometer Controller'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Quantum CCD1 on Rigaku AFC-7R'
_diffrn_measurement_method       PHIOMEGA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15512
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  1.0569
_exptl_absorpt_correction_T_min  0.4976
_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    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             702.00
_exptl_crystal_size_max          0.880
_exptl_crystal_size_mid          0.840
_exptl_crystal_size_min          0.460
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.301
_refine_ls_extinction_coef       809(58)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     458
_refine_ls_number_reflns         4871
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0010Fo^2^ + 8.5000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                4871
_reflns_number_total             7381
_reflns_threshold_expression     F>2.5\s(F)
_cod_data_source_file            c1ce05578j.txt
_cod_data_source_block           2
_cod_original_cell_volume        1756.9(4)
_cod_database_code               7215442