Preparation and Characterization of Conducting Trimetallic Nickel-Dithiolene Complexes with Bridging Tetrathiooxalate Ligands
Kazuya Kubo; Akiko Nakao; Hiroshi M. Yamamoto; Reizo Kato; Journal of the American Chemical Society 128 (2006) 12358–12359; doi:10.1021/ja0638004

data_4110912
_publ_contact_author_address
;
2-1, Hirosawa, Wako-shi, Saitama, 351-0198, Japan  
;
_publ_contact_author_email       ' kkubo@riken.jp '
_publ_contact_author_fax         ' +81-48-462-4661 '
_publ_contact_author_name        ' Kazuya Kubo'
_publ_contact_author_phone       ' +81-48-466-9412 '
_publ_section_title
;
 Preparation and Characterization of Conducting Trimetallic
 Nickel-Dithiolene Complexes with Bridging Tetrathiooxalate Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12358
_journal_page_last               12359
_journal_paper_doi               10.1021/ja0638004
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         '2(C24 H20 P), C12 H8 Ni3 S16 '
_chemical_formula_sum            'C60 H48 Ni3 P2 S16'
_chemical_formula_weight         1520.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Fri Nov  4 14:57:01 2005'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 94.143(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.925(2)
_cell_length_b                   17.691(3)
_cell_length_c                   17.158(3)
_cell_measurement_reflns_used    5143
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3307.5(10)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27730
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1556.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.726
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7560
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                2482
_reflns_number_total             7560
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja0638004si20060530_101420.cif
_cod_data_source_block           '_1'
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C60 H48 Ni3 P2 S16 '
_cod_database_code               4110912