Emergence of the Dirac Electron System in a Single-Component Molecular Conductor under High Pressure.
Kato, Reizo; Cui, HengBo; Tsumuraya, Takao; Miyazaki, Tsuyoshi; Suzumura, Yoshikazu; Journal of the American Chemical Society 139 (2017) 1770–1773; doi:10.1021/jacs.6b12187

data_4125716
_publ_section_title
;
 Emergence of the Dirac Electron System in a Single-Component Molecular
 Conductor under High Pressure.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1770
_journal_page_last               1773
_journal_paper_doi               10.1021/jacs.6b12187
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C8 H8 Pd S8 '
_chemical_formula_sum            'C8 H8 Pd S8'
_chemical_formula_weight         467.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.556(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.846(10)
_cell_length_b                   4.728(3)
_cell_length_c                   18.465(11)
_cell_measurement_reflns_used    3047
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.5
_cell_volume                     1449.0(15)
_computing_cell_refinement       DTREK
_computing_data_collection       DTREK
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13439
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  0.6448
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             920.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3266
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+4.8882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                2479
_reflns_number_total             3266
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja6b12187_si_001.cif
_cod_data_source_block           '__70Pddddt220161108'
_cod_original_cell_volume        1449.1(14)
_cod_original_formula_sum        'C8 H8 Pd S8 '
_cod_database_code               4125716