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_7062540
_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         'C36 H28 N2 S4'
_chemical_formula_sum            'C36 H28 N2 S4'
_chemical_formula_weight         616.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-12-01 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.543(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.8261(4)
_cell_length_b                   17.1559(5)
_cell_length_c                   13.9852(4)
_cell_measurement_reflns_used    24686
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.14
_cell_measurement_theta_min      1.90
_cell_volume                     2964.81(16)
_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 1.000
_diffrn_measured_fraction_theta_max 0.930
_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  0.0764
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54952
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.234
_diffrn_reflns_theta_min         1.648
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.901
_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    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288.00
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0422P)^2^+2.1662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6579
_reflns_number_total             8963
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d3nj00289f2.cif
_cod_data_source_block           Bz-TTF_2NPh2Me
_cod_database_code               7062540
_shelx_res_checksum              37193