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_4323669
_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(2544)
_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)3 H N[Ni (S4 C3 Se1)2]2'
_chemical_formula_moiety         'C15 H10 N1 Ni2 S16 Se4'
_chemical_formula_sum            'C15 H10 N Ni2 S16 Se4'
_chemical_formula_weight         1150.45
_chemical_name_systematic        ' [Me3HN][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                100.27(2)
_cell_angle_beta                 114.93(2)
_cell_angle_gamma                81.84(2)
_cell_formula_units_Z            1
_cell_length_a                   7.606(3)
_cell_length_b                   17.761(3)
_cell_length_c                   6.660(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      19.6
_cell_volume                     800.5(4)
_computing_cell_refinement       "'MSC/AFC Diffactometer Control"
_computing_data_collection       'MSC/AFC Diffactometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    teXsan
_computing_publication_material  ORTEP80(UNICSIII)
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI91
_diffrn_measurement_device_type  'RIGAKU AFC5R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  1.81
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3969
_diffrn_reflns_theta_max         27.6
_diffrn_standards_decay_%        -0.71
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.784
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             555.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.98
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.160
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2400
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0001|F|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.022
_reflns_number_gt                6813
_reflns_number_total             3692
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            ic970507j_1.cif
_cod_data_source_block           Me3HN[Ni(dmise)2]2
_cod_original_cell_volume        800.4(4)
_cod_original_formula_sum        'C15 H10 N1 Ni2 S16 Se4'
_cod_database_code               4323669