Synthetic Precursors for TCNQF42- Compounds: Synthesis, Characterization, and Electrochemical Studies of (Pr4N)2TCNQF4 and Li2TCNQF4
Jinzhen Lu; Thanh Hai Le; Daouda A. K. Traore; Matthew C. J. Wilce; Alan M. Bond; Lisandra L. Martin; Journal of Organic Chemistry 77 (2012) 10568–10574; doi:10.1021/jo301403v

data_4027743
_publ_contact_author_address
' School of Chemistry, Monash University, Clayton, Vic. 3800, Australia. '
_publ_contact_author_email
' alan.bond@monash.edu,lisa.martin@monash.edu'
_publ_contact_author_fax         61399054597
_publ_contact_author_name        'Prof Alan M Bond,A/Prof  Lisandra L Martin'
_publ_contact_author_phone       61399051338
_publ_section_title
;
 Synthetic Precursors for TCNQF42- Compounds: Synthesis, Characterization,
 and Electrochemical Studies of (Pr4N)2TCNQF4 and Li2TCNQF4
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10568
_journal_page_last               10574
_journal_paper_doi               10.1021/jo301403v
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C18 H28 F2 N3'
_chemical_formula_sum            'C18 H28 F2 N3'
_chemical_formula_weight         324.43
_chemical_name_common            TPA2TCNQF4
_chemical_name_systematic        TPA2TCNQF4
_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                 103.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.591(2)
_cell_length_b                   11.791(2)
_cell_length_c                   14.954(3)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.63
_cell_volume                     1812.4(6)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       Blu-Ice
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.77343
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11403
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9815
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+1.5387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                2902
_reflns_number_total             2478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo301403v_si_001.cif
_cod_data_source_block           c:\data\stufff~1\fromda~1\jl11\refine\mono
_cod_original_cell_volume        1812.5(6)
_cod_database_code               4027743