Ferromagnetic Anomaly Associated with the Antiferromagnetic Transitions in (Donor)[Ni(mnt)2]-Type Charge-Transfer Salts
Hideyasu Nakajima; Mao Katsuhara; Minoru Ashizawa; Tadashi Kawamoto; Takehiko Mori; Inorganic Chemistry 43 (2004) 6075–6082; doi:10.1021/ic049670m

data_4311623
_publ_section_title
;
 Ferromagnetic Anomaly Associated with the Antiferromagnetic Transitions
 in (Donor)[Ni(mnt)2]-Type Charge-Transfer Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6075
_journal_page_last               6082
_journal_paper_doi               10.1021/ic049670m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H16 N4 Ni S12'
_chemical_formula_weight         947.97
_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'
_cell_angle_alpha                106.19(5)
_cell_angle_beta                 102.39(5)
_cell_angle_gamma                109.14(4)
_cell_formula_units_Z            2
_cell_length_a                   13.555(6)
_cell_length_b                   15.445(7)
_cell_length_c                   10.352(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      25.0
_cell_volume                     1851.1(19)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.13515
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7894
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_standards_decay_%        1.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.50
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.682
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7894
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05900(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                7233
_reflns_number_total             7894
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic049670msi20040604_051905_3.cif
_cod_data_source_block           (DBTTF)2[Ni(mnt)2]
_cod_original_cell_volume        1851(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C36 H16 N4 Ni S12 '
_cod_database_code               4311623