Structural and Magnetic Studies on Two-Dimensional Square Planar Lattice Magnets Composed of Organic Radical Cation Salts (Benzo[1,2-d:4,5-d′]Bis[1,3,2]dithiazolyl-2-zolium)·X (X = TlBr4, TlI4, and InI4)
Fujita, Wataru; Takahashi, Kazuyuki; Kobayashi, Hayao; Crystal Growth & Design 11 (2011) 575–; doi:10.1021/cg101481c

data_4500362
_publ_section_title
;
 Structural and Magnetic Studies on Two-Dimensional Square Planar Lattice
 Magnets Composed of Organic Radical Cation Salts
 (Benzo[1,2-d:4,5-d&#x2032;]Bis[1,3,2]dithiazolyl-2-zolium)&#x00B7;X (X =
 TlBr4, TlI4, and InI4)
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              575
_journal_paper_doi               10.1021/cg101481c
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C6 H2 I4 N2 S4 Tl'
_chemical_formula_weight         942.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.243(2)
_cell_length_b                   18.452(3)
_cell_length_c                   7.4456(17)
_cell_measurement_temperature    120(2)
_cell_volume                     1682.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12116
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    17.421
_exptl_absorpt_correction_T_max  0.1283
_exptl_absorpt_correction_T_min  0.1283
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    3.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.514
_refine_diff_density_min         -7.794
_refine_diff_density_rms         0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0961P)^2^+59.0649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                1762
_reflns_number_total             1980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101481c_si_002.cif
_cod_data_source_block           090316tli42
_cod_original_cell_volume        1682.1(6)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4500362