M(dmit)2 Salts with Nitronyl Nitroxide Radical Cations (M = Ni and Au, dmit = 1,3-Dithiol-2-thione-4,5-dithiolate). Nonmagnetic Single-Chain Formation vs Antiferromagnetic Spin-Ladder-Chain Formation of M(dmit)2
Hiroyuki Imai; Takeo Otsuka; Toshio Naito; Kunio Awaga; Tamotsu Inabe; Journal of the American Chemical Society 121 (1999) 8098–8103; doi:10.1021/ja991058k

data_4116511
_publ_contact_author_address
;
Division of Chemistry, Graduate School of Science,
Hokkaido University, Sapporo 060-0810, Japan
;
_publ_contact_author_email       ' inabe@sci.hokudai.ac.jp '
_publ_contact_author_fax         ' (81)11-746-1557 '
_publ_contact_author_name        'Tamotsu INABE'
_publ_contact_author_phone       ' (81)11-706-3511 '
_publ_section_title
;
 M(dmit)2 Salts with Nitronyl Nitroxide Radical Cations (M = Ni and Au,
 dmit = 1,3-Dithiol-2-thione-4,5-dithiolate). Nonmagnetic Single-Chain
 Formation vs Antiferromagnetic Spin-Ladder-Chain Formation of M(dmit)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8098
_journal_page_last               8103
_journal_paper_doi               10.1021/ja991058k
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C20 H21 Au N3 O2 S10'
_chemical_formula_weight         852.97
_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             'Wed Mar 24 12:45:33 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                92.71(2)
_cell_angle_beta                 100.13(2)
_cell_angle_gamma                103.61(2)
_cell_formula_units_Z            4
_cell_length_a                   14.420(5)
_cell_length_b                   16.544(4)
_cell_length_c                   12.741(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     2895.6(14)
_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
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02451
_diffrn_orient_matrix_UB_12      0.04827
_diffrn_orient_matrix_UB_13      0.05624
_diffrn_orient_matrix_UB_21      -0.00253
_diffrn_orient_matrix_UB_22      -0.03957
_diffrn_orient_matrix_UB_23      0.05697
_diffrn_orient_matrix_UB_31      0.06841
_diffrn_orient_matrix_UB_32      -0.00230
_diffrn_orient_matrix_UB_33      -0.00164
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.124
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13811
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        -3.48
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.845
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1668.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.68
_refine_diff_density_min         -3.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.056
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     652
_refine_ls_number_reflns         6687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_obs          0.0820
_refine_ls_shift/su_max          0.1150
_refine_ls_shift/su_mean         0.0070
_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_gt          0.0000
_refine_ls_wR_factor_ref         0.0577
_reflns_number_observed          6687
_reflns_number_total             13282
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja991058k_2.cif
_cod_data_source_block           p-EtPYNN_[Au(dmit)2]
_cod_original_cell_volume        2895(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C20 H21 Au N3 O2 S10 '
_cod_database_code               4116511