Origin of the High Electrical Conductivity of Neutral [Ni(ptdt)2] (ptdt2-= propylenedithiotetrathiafulvalenedithiolate): A Route to Neutral Molecular Metal
Akiko Kobayashi; Hisashi Tanaka; Mieko Kumasaki; Hajime Torii; Bakhyt Narymbetov; Takahumi Adachi; Journal of the American Chemical Society 121 (1999) 10763–10771; doi:10.1021/ja9921017

data_4116603
_publ_contact_author
;
    Akiko Kobayashi
    Research Centre for Spectrochemistry, Graduate School of Science, The
University of Tokyo
    Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
;
_publ_contact_author_email       ' akiko@chem.s.u-tokyo.ac.jp '
_publ_contact_author_fax         ' 81(3)5841 4417 '
_publ_contact_author_phone       ' 81(3)5841 4417 '
_publ_section_title
;
 Origin of the High Electrical Conductivity of Neutral [Ni(ptdt)2]
 (ptdt2-= propylenedithiotetrathiafulvalenedithiolate): A Route to Neutral
 Molecular Metal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10763
_journal_page_last               10771
_journal_paper_doi               10.1021/ja9921017
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        'electrochemical oxidation'
_chemical_formula_moiety         'C18 H12 Ni S16 '
_chemical_formula_sum            'C18 H12 Ni S16'
_chemical_formula_weight         799.95
_chemical_name_common            'Ni(ptdt)2  296K'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.74(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.096(4)
_cell_length_b                   11.802(4)
_cell_length_c                   12.42(1)
_cell_measurement_temperature    296
_cell_volume                     1401.4(14)
_computing_cell_refinement       'MAC IP Control'
_computing_data_collection       'MAC IP Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEP
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Mac science DIP-320'
_diffrn_radiation_detector       'Imaging plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         ' rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2800
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         61.0
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_description       plate
_exptl_crystal_F_000             808.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.69
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.140
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0873
_refine_ls_shift/esd_max         0.1140
_refine_ls_shift/esd_mean        0.0140
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(Fo)+0.00000|Fo|^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1498
_reflns_number_observed          1968
_reflns_number_total             2580
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja9921017_1.cif
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/[\s^2^(Fo)+0.00000|Fo|^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo)+0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1401(1)
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_original_formula_sum        'C18 H12 Ni S16 '
_cod_database_code               4116603