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_4027744
_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         'C24 H28 F4 N5'
_chemical_formula_sum            'C24 H28 F4 N5'
_chemical_formula_weight         462.51
_chemical_name_common            Pr4NTCNQF4
_chemical_name_systematic        Pr4NTCNQF4
_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                 103.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.946(3)
_cell_length_b                   7.1680(14)
_cell_length_c                   22.136(4)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.17
_cell_volume                     2310.6(8)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'ADSC Quantum 210r Detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.77343
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14654
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.9908
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       needle
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0598P)^2^+1.2372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                3582
_reflns_number_total             3145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo301403v_si_002.cif
_cod_data_source_block           c:\data\stufff~1\fromda~1\lu11b\refine\mono
_cod_database_code               4027744