Structure and properties of novel M(dmit)2 salts with the Me3N+­TEMPO cation radical (Me3N+­TEMPO = N,N,N­trimethyl(1­oxyl­2,2,6,6­tetramethylpiperidin­4­yl)ammonium)
Aonuma, Shuji; Casellas, Helene; Faulmann, Christophe; Garreau de Bonneval, Benedicte; Malfant, Isabelle; Cassoux, Patrick; Lacroix, Pascal G.; Hosokoshi, Yuko; Inoue, Katsuya; Journal of Materials Chemistry 11 (2001) 337–; doi:10.1039/b008424g

data_7204046
_publ_section_title
;
 Structure and properties of novel M(dmit)2 salts with the
 Me3N+&#x00AD;TEMPO cation radical (Me3N+&#x00AD;TEMPO =
 N,N,N&#x00AD;trimethyl(1&#x00AD;oxyl&#x00AD;2,2,6,6&#x00AD;tetramethylpiperidin&#x00AD;4&#x00AD;yl)ammonium)
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              337
_journal_paper_doi               10.1039/b008424g
_journal_volume                  11
_journal_year                    2001
_chemical_formula_moiety         'F6 P, C12 H26 N2 O'
_chemical_formula_sum            'C12 H26 F6 N2 O P'
_chemical_formula_weight         359.32
_chemical_name_common            'trimethylammonio-tempo hexafluorophosphate'
_chemical_name_systematic
; 
N,N,N-trimethyl-(1-oxyl-2,2,6,6-tetramethylpiperidin-4-yl)ammonium 
hexafluorophosphate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4000(10)
_cell_length_b                   10.8520(10)
_cell_length_c                   13.3540(17)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.65
_cell_volume                     1652.1(3)
_computing_cell_refinement       'IPDS software (Stoe, 1996)'
_computing_data_collection       'IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, X-Red 1.08, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'STOE Imaging Plate Diffraction System'
_diffrn_measurement_method       '\f scan '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15600
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1676
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+1.3258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                1437
_reflns_number_total             1676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008424g.txt
_cod_data_source_block           (NMe3-Tempo)PF6
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7204046