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_4323671
_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) H 3 N][Ni (S4 C3 Se1)2]'
_chemical_formula_moiety         'C13 H6 N1 Ni2 S16 Se4'
_chemical_formula_sum            'C13 H6 N Ni2 S16 Se4'
_chemical_formula_weight         1122.4
_chemical_name_systematic        ' Me3NH[Ni(dmise)2]2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                90
_cell_angle_beta                 92.95(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.636(2)
_cell_length_b                   9.545(3)
_cell_length_c                   22.95(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      20.8
_cell_volume                     1671(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEP80(UNICSIII)
_computing_publication_material  texsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELX86
_diffrn_measurement_device_type  'RIGAKU AFC7R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.118
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4289
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -0.0314
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.612
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1078.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.3.0
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.00
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.38
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1634
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.17
_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         0.058
_reflns_number_total             3996
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            ic970507j_3.cif
_cod_data_source_block           MeH3N[Ni(dmise)2]2
_cod_original_cell_volume        1641.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H6 N1 Ni2 S16 Se4'
_cod_database_code               4323671