Enhancement of the Dimensionality of Molecular π Conductors by the Selone Substitution of M(dmit)2 (M = Ni, Pd) Systems: Newly Synthesized dmise Compounds [MexH4-xN][Ni(dmise)2]2 (x= 1-3) and Cs[Pd(dmise)2]2 (dmise = 4,5-Dimercapto-1,3-dithiole-2-selone)
Akane Sato; Hayao Kobayashi; Toshio Naito; Fumiko Sakai; Akiko Kobayashi; Inorganic Chemistry 36 (1997) 5262–5269; doi:10.1021/ic970507j

data_4323670
_publ_contact_author_address
; Molecular Assemblies Dynamics
  Institute for Molecular Science
  Myodaiji-cyo
  Okazaki, 444
  JAPAN
;
_publ_contact_author_email       akane@ims.ac.jp
_publ_contact_author_fax         81(0564)54(2254)
_publ_contact_author_name        'Akane Sato'
_publ_contact_author_phone       81(0564)55(7427)
_publ_section_title
;
 Enhancement of the Dimensionality of Molecular \p Conductors by the
 Selone Substitution of M(dmit)2 (M = Ni, Pd) Systems: Newly Synthesized
 dmise Compounds [MexH4-xN][Ni(dmise)2]2 (x= 1-3) and Cs[Pd(dmise)2]2
 (dmise = 4,5-Dimercapto-1,3-dithiole-2-selone)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5262
_journal_page_last               5269
_journal_paper_doi               10.1021/ic970507j
_journal_volume                  36
_journal_year                    1997
_chemical_formula_iupac          '[(C H3)2 H2 N][Ni (S4 C3 Se1)2]2'
_chemical_formula_moiety         'C14 H8 N1 Ni2 S16 Se4'
_chemical_formula_sum            'C14 H8 N Ni2 S16 Se4'
_chemical_formula_weight         1136.444
_chemical_name_systematic        ' Me2N2H[Ni(dmise)2]2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                100.01(2)
_cell_angle_beta                 114.81(5)
_cell_angle_gamma                80.82(5)
_cell_formula_units_Z            1
_cell_length_a                   7.625(3)
_cell_length_b                   17.583(5)
_cell_length_c                   6.526(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      20.06
_cell_volume                     778.4(5)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        'MXC(MAC Science)'
_computing_molecular_graphics    ORTEP80(UNICSIII)
_computing_publication_material  teXsan
_computing_structure_refinement  UNICSIII
_computing_structure_solution    SHELX86
_diffrn_measurement_device_type  'Mac Sciense MXC18'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3046
_diffrn_reflns_theta_max         24.19
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.973
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             547.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.003
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.744
_refine_ls_number_reflns         1761
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00011|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.072
_reflns_number_total             2453
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            ic970507j_2.cif
_cod_data_source_block           Me2H2N[Ni(dmise)2]2
_cod_original_cell_volume        778.4(4)
_cod_original_formula_sum        'C14 H8 N1 Ni2 S16 Se4'
_cod_database_code               4323670