High-Pressure (up to 10.7 GPa) Crystal Structure of Single-Component Molecular Metal [Au(tmdt)2]
Yoshinori Okano; Biao Zhou; Hishashi Tanaka; Takafumi Adachi; Yasuo Ohishi; Masaki Takata; Shinobu Aoyagi; Eiji Nishibori; Makoto Sakata; Akiko Kobayashi; Hayao Kobayashi; Journal of the American Chemical Society 131 (2009) 7169–7174; doi:10.1021/ja9010018

data_4104405
_publ_contact_author_address
;Department of Chemistry
College of Humanities and Sciences
Nihon University
Sakurajosui 3-25-40 Setagaya-Ku
Tokyo 156-8550, JAPAN
;
_publ_contact_author_email       akoba@chs.nihon-u.ac.jp
_publ_contact_author_fax         +81-3-5317-9433
_publ_contact_author_name        'Akiko Kobayashi '
_publ_contact_author_phone       +81-3-5317-9680
_publ_section_title
;
 High-Pressure (up to 10.7 GPa) Crystal Structure of Single-Component
 Molecular Metal [Au(tmdt)2]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7169
_journal_page_last               7174
_journal_paper_doi               10.1021/ja9010018
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C18 H12 Au S12'
_chemical_formula_sum            'C18 H12 Au S12'
_chemical_formula_weight         810.09
_chemical_name_systematic        Au(tmdt)2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2006-07-19
_cell_angle_alpha                90.320(7)
_cell_angle_beta                 96.714(6)
_cell_angle_gamma                103.080(9)
_cell_formula_units_Z            1
_cell_length_a                   6.3985(5)
_cell_length_b                   7.5006(5)
_cell_length_c                   12.1391(9)
_cell_measurement_temperature    300
_cell_volume                     563.27(7)
_computing_cell_refinement       'Synchrotron Powder(Eiji Nishibori,2007)'
_computing_data_reduction        'Synchrotron Powder'
_computing_structure_refinement  'Synchrotron Powder'
_diffrn_ambient_pressure         170000
_diffrn_ambient_temperature      300
_diffrn_detector                 'Imaging Plate'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49559
_diffrn_source                   synchrotron
_diffrn_source_type              'SPring-8 BL10XU'
_exptl_absorpt_coefficient_mu    2.847
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             391
_pd_instr_location
;
;
_pd_meas_2theta_range_max        18.9163
_pd_meas_2theta_range_min        0.0181
_pd_meas_number_of_points        1531
_pd_meas_scan_method             step
_pd_proc_2theta_range_max        18.900
_pd_proc_2theta_range_min        2.000
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     split-Peason7
_pd_proc_ls_prof_R_factor        0.010
_pd_proc_ls_prof_wR_factor       0.018
_pd_proc_wavelength              0.49559
_pd_spec_mounting                ' capillary '
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.039
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            ja9010018_si_001.cif
_cod_data_source_block           Au(tmdt)2_0.17GPa
_cod_database_code               4104405