Antiferromagnetic Ordering in the Single-Component Molecular Conductor [Pd(tmdt)2].
Ogura, Satomi; Idobata, Yuki; Zhou, Biao; Kobayashi, Akiko; Takagi, Rina; Miyagawa, Kazuya; Kanoda, Kazushi; Kasai, Hidetaka; Nishibori, Eiji; Satoko, Chikatoshi; Delley, Bernard; Inorganic chemistry 55 (2016) 7709–7716; doi:10.1021/acs.inorgchem.6b01166

data_4348457
_publ_section_title
;
 Antiferromagnetic Ordering in the Single-Component Molecular Conductor
 [Pd(tmdt)2].
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7709
_journal_page_last               7716
_journal_paper_doi               10.1021/acs.inorgchem.6b01166
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C50 H84 N2 Pd S12'
_chemical_formula_sum            'C50 H84 N2 Pd S12'
_chemical_formula_weight         1204.35
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                59.216(7)
_cell_angle_beta                 70.907(10)
_cell_angle_gamma                75.105(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1689(15)
_cell_length_b                   16.751(3)
_cell_length_c                   17.717(3)
_cell_measurement_reflns_used    8279
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.09
_cell_volume                     2914.0(8)
_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  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23143
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.982
_refine_ls_extinction_coef       54(4)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     671
_refine_ls_number_reflns         9707
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    9960.2800    13850.2000    4214.3700
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                9707
_reflns_number_total             12723
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic6b01166_si_002.cif
_cod_data_source_block           120704-TBA-Pt-tmdt-180K-1
_cod_original_cell_volume        2913.9(7)
_cod_database_code               4348457