Chiral molecular conductor with an insulator-metal transition close to room temperature.
Short, Jonathan I.; Blundell, Toby J.; Krivickas, Sara J.; Yang, Songjie; Wallis, John D.; Akutsu, Hiroki; Nakazawa, Yasuhiro; Martin, Lee; Chemical communications (Cambridge, England) 56 (2020) 9497–9500; doi:10.1039/d0cc04094k

data_7126857
_publ_section_title
;
 Chiral molecular conductor with an insulator-metal transition close to
 room temperature.
;
_journal_issue                   66
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9497
_journal_page_last               9500
_journal_paper_doi               10.1039/d0cc04094k
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         '2(C20 H19 N1 O1 S8), 0.5(C12 N4 H4)'
_chemical_formula_sum            'C46 H40 N4 O2 S16'
_chemical_formula_weight         1193.81
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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
;
2020-03-02 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                89.841(6)
_cell_angle_beta                 81.637(6)
_cell_angle_gamma                87.168(6)
_cell_formula_units_Z            1
_cell_length_a                   23.723(2)
_cell_length_b                   4.8570(5)
_cell_length_c                   11.6968(10)
_cell_measurement_reflns_used    8920
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.85
_cell_volume                     1331.8(2)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12839
_diffrn_reflns_point_group_measured_fraction_full 0.833
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.286
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.49
_refine_ls_abs_structure_details
;
 Flack x determined using 1670 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     710
_refine_ls_number_reflns         9915
_refine_ls_number_restraints     322
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1898P)^2^+0.7098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.3145
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_full    0.668
_reflns_Friedel_fraction_max     0.627
_reflns_number_gt                5983
_reflns_number_total             9915
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0cc04094k2.cif
_cod_data_source_block           M180514A
_cod_depositor_comments
'Adding full bibliography for 7126856--7126857.cif.'
_cod_database_code               7126857
_shelx_res_checksum              12445