Crystal structure and metallization mechanism of the π-radical metal TED
Kobayashi, Yuka; Hirata, Kazuto; Hood, Samantha; Yang, Hui; Walsh, Aron; Matsushita, Yoshitaka; Ishioka, Kunie; Chemical Science  (2020) –; doi:10.1039/D0SC03521A

data_1559073
_publ_section_title
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 Crystal structure and metallization mechanism of the \p-radical metal TED
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03521A
_journal_year                    2020
_chemical_formula_sum            'C12 H2.5 O4 S8'
_chemical_formula_weight         467.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
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2020-04-29 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.506(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7464(2)
_cell_length_b                   11.8946(6)
_cell_length_c                   20.2094(11)
_cell_measurement_reflns_used    9455
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      39.44
_cell_measurement_theta_min      2.65
_cell_volume                     898.88(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11520
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.426
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.9283
_exptl_absorpt_correction_T_min  0.7764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             469
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+5.3024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1728
_reflns_number_total             1922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03521a2.cif
_cod_data_source_block           kobayashi_y202001g_113k1_0m
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C12 H2.50 O4 S8'
_cod_database_code               1559073
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              30262