Structural Anomalies Associated with Antiferromagnetic Transition of Single-Component Molecular Metal [Au(tmdt)2]
Biao Zhou; Akiko Kobayashi; Yoshinori Okano; HengBo Cui; David Graf; James S. Brooks; Takeshi Nakashima; Shinobu Aoyagi; Eiji Nishibori; Makoto Sakata; Hayao Kobayashi; Inorganic Chemistry 48 (2009) 10151–10157; doi:10.1021/ic901172u

data_4303461
_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_name        'Akiko Kobayashi'
_publ_section_title
;
Structural Anomalies Associated with Antiferromagnetic Transition of
Single-Component Molecular Metal [Au(tmdt)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10151
_journal_page_last               10157
_journal_paper_doi               10.1021/ic901172u
_journal_volume                  48
_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
;
Endohedral metallofullerene
;
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.2312(4)
_cell_angle_beta                 96.6760(3)
_cell_angle_gamma                103.1443(5)
_cell_formula_units_Z            1
_cell_length_a                   6.40300(2)
_cell_length_b                   7.48729(3)
_cell_length_c                   12.13353(4)
_cell_measurement_temperature    300
_cell_volume                     562.335(4)
_computing_cell_refinement       'Synchrotron Powder(Eiji Nishibori,2007)'
_computing_data_reduction        'Synchrotron Powder'
_computing_structure_refinement  'Synchrotron Powder'
_diffrn_ambient_temperature      300
_diffrn_detector                 'Imaging Plate'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.04890
_diffrn_source                   synchrotron
_diffrn_source_type              'SPring-8 BL02B2'
_exptl_absorpt_coefficient_mu    27.039
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             391
_pd_instr_location
;
;
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        75.140
_pd_meas_2theta_range_min        0.010
_pd_meas_number_of_points        7514
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.010
_pd_proc_2theta_range_max        74.000
_pd_proc_2theta_range_min        4.000
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.015
_pd_proc_ls_prof_wR_factor       0.021
_pd_proc_wavelength              1.04890
_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     105
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.032
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            ic901172u_si_001_1.cif
_cod_data_source_block           Au(tmdt)2_300K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_space_group_crystal_system' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        562.335(7)
_cod_database_code               4303461
_atom_site_special_details       '                           '