Bilayer Mott System Based on Ni(dmit)2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate) Anion Radicals: Two Isostructural Salts Exhibit Contrasting Magnetic Behavior
Tetsuro Kusamoto; Hiroshi M. Yamamoto; Naoya Tajima; Yugo Oshima; Satoshi Yamashita; Reizo Kato; Inorganic Chemistry 51 (2012) 11645–11654; doi:10.1021/ic301552z

data_4330880
_publ_contact_author_address
;
Riken
Wako Saitama 351-0198
Japan 
;
_publ_contact_author_email       kusamoto@riken.jp
_publ_contact_author_name        'Tetsuro Kusamoto'
_publ_section_title
;
 Bilayer Mott System Based on Ni(dmit)2 (dmit =
 1,3-dithiole-2-thione-4,5-dithiolate) Anion Radicals: Two Isostructural
 Salts Exhibit Contrasting Magnetic Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11645
_journal_page_last               11654
_journal_paper_doi               10.1021/ic301552z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C19 H8 Br2 N Ni2 S20'
_chemical_formula_weight         1168.7
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2012-05-11T17:18:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.527(9)
_cell_angle_beta                 112.330(8)
_cell_angle_gamma                85.678(10)
_cell_formula_units_Z            2
_cell_length_a                   7.560(2)
_cell_length_b                   38.912(15)
_cell_length_c                   6.516(2)
_cell_measurement_reflns_used    2748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      4.0082
_cell_volume                     1765.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.1500
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13762
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    4.534
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.659
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                3891
_reflns_number_total             7665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301552z_si_001_2.cif
_cod_data_source_block           Et-25DBrP-Ni(dmit)2
_cod_original_cell_volume        1765.5(11)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4330880