Single-component molecular conductor [Pt(dmdt)2] — A three-dimensional ambient-pressure molecular Dirac electron system
Zhou, Biao; Ishibashi, Shoji; Ishii, Tatsuru; Sekine, Takahiko; Takehara, Ryosuke; Miyagawa, Kazuya; Kanoda, Kazushi; Nishibori, Eiji; Kobayashi, Akiko; Chemical Communications  (2019) –; doi:10.1039/C9CC00218A

data_7122941
_publ_section_title
;
 Single-component molecular conductor [Pt(dmdt)2] --- A three-dimensional
 ambient-pressure molecular Dirac electron system
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00218A
_journal_year                    2019
_chemical_formula_moiety         'C16 H12 Pt S12'
_chemical_formula_sum            'C16 H12 Pt S12'
_chemical_formula_weight         784.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-01-09 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                86.05(3)
_cell_angle_beta                 78.98(3)
_cell_angle_gamma                75.04(3)
_cell_formula_units_Z            1
_cell_length_a                   6.6200(12)
_cell_length_b                   7.611(2)
_cell_length_c                   11.639(4)
_cell_measurement_reflns_used    2441
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.24
_cell_volume                     556.0(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6426
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.416
_exptl_absorpt_correction_T_max  0.227
_exptl_absorpt_correction_T_min  0.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             378.00
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_refine_diff_density_max         8.050
_refine_diff_density_min         -3.010
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     4
_refine_ls_R_factor_gt           0.1161
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1884P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3011
_reflns_number_gt                1662
_reflns_number_total             2499
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9cc00218a2.cif
_cod_data_source_block           160823-Pt-dmdt-rt-1
_cod_database_code               7122941