Multistage control of near-infrared and magnetic properties <i>via</i> π-dimer modulation in TCNQ radical anion salts.
Shu, Ruifeng; Naota, Takeshi; Shiomi, Daisuke; Suzuki, Shuichi; Chemical communications (Cambridge, England) 61 (2025) 17021–17024; doi:10.1039/d5cc04915f

data_7135219
_publ_section_title
;
 Multistage control of near-infrared and magnetic properties <i>via</i>
 &#x3c0;-dimer modulation in TCNQ radical anion salts.
;
_journal_issue                   87
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              17021
_journal_page_last               17024
_journal_paper_doi               10.1039/d5cc04915f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C44 H72 N5'
_chemical_formula_sum            'C44 H72 N5'
_chemical_formula_weight         671.09
_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
;
2025-06-07 deposited with the CCDC.	2025-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                69.620(2)
_cell_angle_beta                 76.6492(17)
_cell_angle_gamma                89.3974(16)
_cell_formula_units_Z            2
_cell_length_a                   11.0521(2)
_cell_length_b                   13.7460(3)
_cell_length_c                   15.6376(3)
_cell_measurement_reflns_used    14557
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.39
_cell_volume                     2160.43(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40071
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.534
_diffrn_reflns_theta_min         1.899
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     442
_refine_ls_number_reflns         10785
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1026P)^2^+0.0063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7168
_reflns_number_total             10785
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d5cc04915f3.cif
_cod_data_source_block           TOA_TCNQ
_cod_database_code               7135219
_shelx_res_checksum              21903
_shelx_hkl_checksum              10495