Two-dimensional radical-cationic Mott insulator based on an electron donor containing neither tetrathiafulvalene nor tetrathiapentalene skeleton
Kadoya, Tomofumi; Sugiura, Shiori; Tahara, Keishiro; Higashino, Toshiki; Kubo, Kazuya; Sasaki, Takahiko; Takimiya, Kazuo; Yamada, Jun-ichi; CrystEngComm  (2020) –; doi:10.1039/D0CE00878H

data_7240848
_publ_section_title
;
 Two-dimensional radical-cationic Mott insulator based on an electron
 donor containing neither tetrathiafulvalene nor tetrathiapentalene
 skeleton
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00878H
_journal_year                    2020
_chemical_formula_moiety         'C14 H10 F6 P S6'
_chemical_formula_sum            'C14 H10 F6 P S6'
_chemical_formula_weight         515.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.352(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   36.971(15)
_cell_length_b                   4.3814(15)
_cell_length_c                   11.483(5)
_cell_measurement_reflns_used    1805
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.30
_cell_volume                     1784.8(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10250
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.446
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thin
_exptl_crystal_F_000             1036.00
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.44
_refine_diff_density_min         -1.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.615
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3240
_refine_ls_wR_factor_ref         0.3406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1450
_reflns_number_total             1644
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0ce00878h2.cif
_cod_data_source_block           V191101b
_cod_database_code               7240848
_shelxl_version_number           2014-3
_shelx_res_checksum              68285