Supramolecular and redox chemistry of tetrathiafulvalene monocarboxylic Acid with hydrogen-bonded pyridine and bipyridine molecules.
Zhu, Qin-Yu; Han, Qiong-Hua; Shao, Ming-Yan; Gu, Jing; Shi, Zheng; Dai, Jie; The journal of physical chemistry. B 116 (2012) 4239–4247; doi:10.1021/jp2124179

data_1507562
_publ_section_title
;
 Supramolecular and redox chemistry of tetrathiafulvalene monocarboxylic
 Acid with hydrogen-bonded pyridine and bipyridine molecules.
;
_journal_issue                   14
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              4239
_journal_page_last               4247
_journal_paper_doi               10.1021/jp2124179
_journal_volume                  116
_journal_year                    2012
_chemical_formula_moiety         '2(C9 H8 O2 S6), C10 H8 N2'
_chemical_formula_sum            'C28 H24 N2 O4 S12'
_chemical_formula_weight         837.21
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 107.996(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.440(2)
_cell_length_b                   5.2005(4)
_cell_length_c                   31.963(3)
_cell_measurement_reflns_used    8514
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3547.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            19070
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.9264
_exptl_absorpt_correction_T_min  0.7463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0457P)^2^+2.0696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                6210
_reflns_number_total             8056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp2124179_si_002.cif
_cod_data_source_block           DMT-TTFCOOH-bpy
_cod_original_cell_volume        3547.5(6)
_cod_original_sg_symbol_Hall     '-P 2yc  '
_cod_original_sg_symbol_H-M      'P 2/c '
_cod_database_code               1507562