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_4116510
_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 N3 Ni O2 S10'
_chemical_formula_weight         714.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                103.25(3)
_cell_angle_beta                 106.01(3)
_cell_angle_gamma                109.91(2)
_cell_formula_units_Z            2
_cell_length_a                   11.647(4)
_cell_length_b                   11.986(3)
_cell_length_c                   12.047(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.0
_cell_volume                     1419.5(11)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    Crystan
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    Crystan
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.07259
_diffrn_orient_matrix_UB_12      0.02595
_diffrn_orient_matrix_UB_13      -0.02907
_diffrn_orient_matrix_UB_21      -0.06082
_diffrn_orient_matrix_UB_22      -0.08991
_diffrn_orient_matrix_UB_23      -0.05574
_diffrn_orient_matrix_UB_31      -0.02889
_diffrn_orient_matrix_UB_32      -0.01645
_diffrn_orient_matrix_UB_33      0.06782
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7059
_diffrn_reflns_theta_max         26.47
_diffrn_standards_decay_%        -2.50
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.4161
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       'plate '
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         5.09
_refine_diff_density_min         -1.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.453
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4435
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.2560
_refine_ls_shift/esd_mean        0.0047
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          4435
_reflns_number_total             5714
_reflns_observed_criterion       refl_observed_if_I_>_3.00_sigma(I)
_cod_data_source_file            ja991058k_1.cif
_cod_data_source_block           p-EPYNN[Ni(dmit)2]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'Unit' changed to 'unit'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1419.4(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C20 H21 O2 N3 S10 Ni1'
_cod_database_code               4116510