Synthesis, electrical behaviour, and crystal and electronic band structures of two different phases of the (SMeEt2)[Pd(dmit)2]2 salt. Consequences of cationic disorder on the electrical properties
Faulmann, C.; Doublet, M.-L.; Granier, F.; Garreau de Bonneval, B.; Malfant, I.; Legros, J.-P.; Togonidze, T.; Cassoux, P.; Journal of Materials Chemistry 11 (2001) 2205–; doi:10.1039/b102133h

data_7204137
_publ_section_title
;
 Synthesis, electrical behaviour, and crystal and electronic band
 structures of two different phases of the (SMeEt2)[Pd(dmit)2]2 salt.
 Consequences of cationic disorder on the electrical properties
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2205
_journal_paper_doi               10.1039/b102133h
_journal_volume                  11
_journal_year                    2001
_chemical_formula_moiety         'C5 H13 S, 2(C6 Pd S10)'
_chemical_formula_sum            'C17 H13 Pd2 S21'
_chemical_formula_weight         1103.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                92.112(11)
_cell_angle_beta                 112.169(12)
_cell_angle_gamma                88.740(12)
_cell_formula_units_Z            2
_cell_length_a                   7.7888(9)
_cell_length_b                   36.181(3)
_cell_length_c                   6.2573(6)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      2.8
_cell_volume                     1631.8(3)
_computing_cell_refinement       'IPDS software (Stoe, 1996)'
_computing_data_collection       'IPDS software (Stoe, 1996)'
_computing_data_reduction        'IPDS software (Stoe, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'STOE Imaging Plate Diffraction System'
_diffrn_measurement_method       '\f scan '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9065
_diffrn_reflns_theta_full        21.03
_diffrn_reflns_theta_max         21.03
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  0.5464
_exptl_absorpt_correction_T_min  0.2078
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.757
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+81.7913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                2890
_reflns_number_total             3336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102133h.txt
_cod_data_source_block           pd36_bt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204137