A new molecular metal based on Pd(dmit)2: synthesis, structure and electrical properties of (C7H13NH)[Pd(dmit)2]2 (dmit2‒ = 2-thioxo-1,3-dithiole-4,5-dithiolate)
Naito, T.; Inabe, T.; Kobayashi, H.; Kobayashi, A.; Journal of Materials Chemistry 11 (2001) 2199–; doi:10.1039/b102260c

data_7204146
_publ_section_title
;
 A new molecular metal based on Pd(dmit)2: synthesis, structure and
 electrical properties of (C7H13NH)[Pd(dmit)2]2 (dmit2-- =
 2-thioxo-1,3-dithiole-4,5-dithiolate)
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2199
_journal_paper_doi               10.1039/b102260c
_journal_volume                  11
_journal_year                    2001
_chemical_formula_moiety         '(C7 H14 N), 2(C6 Pd S10)'
_chemical_formula_sum            'C19 H14 N Pd2 S20'
_chemical_formula_weight         1110.31
_chemical_name_systematic
; 
Qinuclidinium bis(1,3-dithiol-2-thione-4,5-dithiolato)palladium at 150K
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.14(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.50(2)
_cell_length_b                   6.333(9)
_cell_length_c                   36.13(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.55
_cell_measurement_theta_min      15.55
_cell_volume                     3318(8)
_computing_cell_refinement       'MXC System (Mac Science, Japan)'
_computing_data_collection       'MXC System (Mac Science, Japan)'
_computing_data_reduction        'MXC System (Mac Science, Japan)'
_computing_molecular_graphics    teXsan
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    teXsan
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.406
_diffrn_measured_fraction_theta_max 0.406
_diffrn_measurement_device_type  'Mac Science MXC 18'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            3600
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.364
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
; 
North, Phillips & Mathews, 1968 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular platey needle'
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          1.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.416
_refine_diff_density_min         -3.291
_refine_diff_density_rms         0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1247
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0937P)^2^+703.9433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3151
_refine_ls_wR_factor_ref         0.3269
_reflns_number_gt                2844
_reflns_number_total             3416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102260c.txt
_cod_data_source_block           matlt
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7204146