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_7204045
_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         '2(C12 H26 N2 O), 2(I)'
_chemical_formula_sum            'C12 H26 I N2 O'
_chemical_formula_weight         341.25
_chemical_name_common            'trimethylammonio-tempo iodide'
_chemical_name_systematic
; 
N,N,N-trimethyl-(1-oxyl-2,2,6,6-tetramethylpiperidin-4-yl)ammonium iodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 112.45(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.437(4)
_cell_length_b                   13.763(4)
_cell_length_c                   17.278(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.89
_cell_measurement_theta_min      5.02
_cell_volume                     3172.9(15)
_computing_cell_refinement       'CAD4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CAD4 Enraf-Nonius'
_diffrn_measurement_method       Omega-theta-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.1577
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9478
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        11
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_correction_T_min  0.8919
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   9
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         9161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.2193
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                3013
_reflns_number_total             9161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008424g.txt
_cod_data_source_block           (NMe3-Tempo)2I2
_cod_original_cell_volume        3172.9(14)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7204045