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_4348454
_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_sum            'C18 H12 Pd S12'
_chemical_formula_weight         719.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.256(6)
_cell_angle_beta                 96.250(7)
_cell_angle_gamma                103.620(7)
_cell_formula_units_Z            1
_cell_length_a                   6.3433(6)
_cell_length_b                   7.2487(7)
_cell_length_c                   12.0472(10)
_cell_measurement_reflns_used    23725
_cell_measurement_temperature    70(2)
_cell_measurement_theta_max      20.160
_cell_measurement_theta_min      0.990
_cell_volume                     534.90(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      70(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  cylindrical_IP_camera_at_SPring-8_BL02B1
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4136
_diffrn_reflns_av_unetI/netI     0.1198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33071
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        14.369
_diffrn_reflns_theta_max         20.160
_diffrn_reflns_theta_min         0.990
_diffrn_source                   'bending magnet'
_exptl_absorpt_coefficient_mu    1.416
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.170
_refine_diff_density_min         -3.474
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         33071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1329P)^2^+0.3123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22338
_reflns_number_total             33071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01166_si_004.cif
_cod_data_source_block           shelx
_cod_database_code               4348454
_shelxl_version_number           2013-4
_shelx_res_checksum              59094
_shelx_hkl_checksum              47043