Synthesis of Bz-TTFs with polymerization sites and the properties of Li-ion batteries comprising them as active materials
Yoshimura, Aya; Yoshinouchi, Moeko; Hemmi, Keisuke; Aso, Yuto; Utsumi, Ryosuke; Shirahata, Takashi; Yao, Masaru; Misaki, Yohji; New Journal of Chemistry 47 (2023) 11760–11764; doi:10.1039/D3NJ00289F

data_7062539
_publ_section_title
;
 Synthesis of Bz-TTFs with polymerization sites and the properties of
 Li-ion batteries comprising them as active materials
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11760
_journal_page_last               11764
_journal_paper_doi               10.1039/D3NJ00289F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C46 H32 N2 S4'
_chemical_formula_sum            'C46 H32 N2 S4'
_chemical_formula_weight         741.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-05-24 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                79.201(2)
_cell_angle_beta                 82.931(2)
_cell_angle_gamma                73.379(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3839(2)
_cell_length_b                   11.7705(3)
_cell_length_c                   22.5226(6)
_cell_measurement_reflns_used    17604
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.25
_cell_measurement_theta_min      1.90
_cell_volume                     1837.46(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33766
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.217
_diffrn_reflns_theta_min         1.829
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772.00
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     469
_refine_ls_number_reflns         10650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.6185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7894
_reflns_number_total             10650
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d3nj00289f2.cif
_cod_data_source_block           BzTTF-2TPA
_cod_database_code               7062539
_shelx_res_checksum              40628