Proton Transfer and a Dielectric Phase Transition in the Molecular Conductor (HDABCO+)2(TCNQ)3
Tomoyuki Akutagawa; Sadamu Takeda; Tatsuo Hasegawa; Takayoshi Nakamura; Journal of the American Chemical Society 126 (2004) 291–294; doi:10.1021/ja0377697

data_4060208
_publ_section_title
;
Proton Transfer and a Dielectric Phase Transition in the Molecular  
Conductor (HDABCO+)2(TCNQ)3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              291
_journal_page_last               294
_journal_paper_doi               10.1021/ja0377697
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C24 H19 N8'
_chemical_formula_sum            'C24 H19 N8'
_chemical_formula_weight         419.47
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88(2)
_cell_angle_beta                 83.944(3)
_cell_angle_gamma                69.911(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8164(7)
_cell_length_b                   10.3585(3)
_cell_length_c                   14.020(1)
_cell_measurement_reflns_used    3255
_cell_measurement_temperature    473.1
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.8
_cell_volume                     1060.0(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9088
_diffrn_measured_fraction_theta_max 0.9088
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8124
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             438.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.674
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     309
_refine_ls_number_reflns         2309
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.1740
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    8051.2800    11215.9000    3287.7500
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                2285
_reflns_number_total             4415
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_database_code               4060208