BEDT-TTF radical-cation salts with tris(oxalato)chromate and guest additives.
Blundell, Toby J.; Ogar, Joseph O.; Brannan, Michael J.; Rusbridge, Elizabeth K.; Wallis, John D.; Akutsu, Hiroki; Nakazawa, Yasuhiro; Imajo, Shusaku; Martin, Lee; RSC advances 14 (2024) 18444–18452; doi:10.1039/d4ra03425b

data_7248853
_publ_section_title
;
 BEDT-TTF radical-cation salts with tris(oxalato)chromate and guest
 additives.
;
_journal_issue                   26
_journal_name_full               'RSC advances'
_journal_page_first              18444
_journal_page_last               18452
_journal_paper_doi               10.1039/d4ra03425b
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C6 Cr O12, 4(C10 H8 S8), H3 O [+ solvent]'
_chemical_formula_sum            'C53 H39 Cr O15 S32'
_chemical_formula_weight         1993.80
_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
;
2024-03-07 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.995(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.3201(11)
_cell_length_b                   19.970(3)
_cell_length_c                   35.467(4)
_cell_measurement_reflns_used    16058
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.04
_cell_volume                     7299.5(16)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.1284
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            31619
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.119
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4052.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.330
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2843
_refine_ls_R_factor_gt           0.2301
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5352
_refine_ls_wR_factor_ref         0.5535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5141
_reflns_number_total             8283
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d4ra03425b1.cif
_cod_data_source_block           M191031B
_cod_original_cell_volume        7299.5(15)
_cod_database_code               7248853
_shelx_res_checksum              69231
_shelx_fab_checksum              94157