Conducting Dimerized Cobalt Complexes with Tetrathiafulvalene Dithiolate Ligands
Emiko Fujiwara; Kazumasa Hosoya; Akiko Kobayashi; Hisashi Tanaka; Madoka Tokumoto; Yoshinori Okano; Hideki Fujiwara; Hayao Kobayashi; Yuichi Fujishiro; Eiji Nishibori; Masaki Takata; Makoto Sakata; Inorganic Chemistry 47 (2008) 863–874; doi:10.1021/ic701100r

data_4303997
_publ_contact_author_email       akoba@chs.nihon-u.ac.jp
_publ_contact_author_fax         81-3-3303-9899
_publ_contact_author_name        'Akiko Kobayashi'
_publ_contact_author_phone       81-3-3329-1151
_publ_section_title
;
Conducting Dimerized Cobalt Complexes with Tetrathiafulvalene Dithiolate
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              863
_journal_page_last               874
_journal_paper_doi               10.1021/ic701100r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C36 H52 Co N S12 '
_chemical_formula_sum            'C36 H52 Co N S12'
_chemical_formula_weight         942.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2006-10-06
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                83.05(2)
_cell_angle_beta                 81.39(2)
_cell_angle_gamma                65.82(2)
_cell_formula_units_Z            2
_cell_length_a                   11.235(2)
_cell_length_b                   12.214(3)
_cell_length_c                   17.701(5)
_cell_measurement_reflns_used    6670
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2186.1(10)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_diffrn_measured_fraction_theta_full 0.9634
_diffrn_measured_fraction_theta_max 0.9634
_diffrn_measurement_device_type  MERCURY
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43690
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             988.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.627
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     503
_refine_ls_number_reflns         4493
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                4493
_reflns_number_total             9654
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic701100r-file001.cif
_cod_data_source_block           '__(TBA)2[Co(chdt)2]2'
_cod_original_cell_volume        2186.0(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C36 H52 Co N S12 '
_cod_database_code               4303997