A neutral bis(diethylthiotetrathiafulvalenyldiselenolato)nickel complex: a superior organic conductor to the corresponding dithiolato derivative
Ueda, Kazumasa; Kamata, Yutaka; Iwamatsu, Masaki; Sugimoto, Toyonari; Fujita, Hideo; Journal of Materials Chemistry 9 (1999) 2979–; doi:10.1039/a905769b

data_7217102
_publ_contact_author
;
Prof Dr Toyonari Sugimoto
Research Institute for Advanced Scienece and Technology,
Osaka Prefecture University
Gakuen-cho 1-2, Sakai, Osaka, 599-8570 Japan
;
_publ_section_title
;
 A neutral bis(diethylthiotetrathiafulvalenyldiselenolato)nickel complex:
 a superior organic conductor to the corresponding dithiolato derivative
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2979
_journal_paper_doi               10.1039/a905769b
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C44 H72 N Ni S12 Se4'
_chemical_formula_weight         1374.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Fri Jul  2 17:17:40 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 106.65(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.437(5)
_cell_length_b                   10.079(3)
_cell_length_c                   17.512(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      28.0
_cell_volume                     5993(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00629
_diffrn_orient_matrix_UB_12      0.09644
_diffrn_orient_matrix_UB_13      -0.00921
_diffrn_orient_matrix_UB_21      0.02871
_diffrn_orient_matrix_UB_22      0.02171
_diffrn_orient_matrix_UB_23      0.01938
_diffrn_orient_matrix_UB_31      0.00200
_diffrn_orient_matrix_UB_32      -0.00841
_diffrn_orient_matrix_UB_33      -0.05561
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5697
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.10
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.375
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2796.00
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.979
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.1010
_refine_ls_shift/su_mean         0.0150
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00123|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                3277
_reflns_number_total             5606
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            905769b.txt
_cod_data_source_block           1
_cod_original_cell_volume        5992(2)
_cod_original_sg_symbol_H-M      'C 2/c        '
_cod_original_formula_sum        'C44 H72 N Ni S12 Se4 '
_cod_database_code               7217102