One-dimensional metal-bis-dithiolene compounds with diverse ion-pair arrangements, various magnetic properties and intense near-infrared absorption
Wen-Bo Pei; Jian-Sheng Wu; Wei-Hua Ning; Zheng-Fang Tian; Jian-Lan Liu; Xiao-Ming Ren; Inorganica Chimica Acta 398 (2013) 28–39; doi:10.1016/j.ica.2012.12.008

data_1513190
_publ_section_title
;
 One-dimensional metal-bis-dithiolene compounds with diverse ion-pair
 arrangements, various magnetic properties and intense near-infrared
 absorption
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              28
_journal_page_last               39
_journal_paper_doi               10.1016/j.ica.2012.12.008
_journal_volume                  398
_journal_year                    2013
_chemical_formula_sum            'C20 H12 Br N6 Pt S4'
_chemical_formula_weight         739.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.540(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4383(19)
_cell_length_b                   26.450(7)
_cell_length_c                   12.688(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2405.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18198
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    7.864
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1404
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4221
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                2732
_reflns_number_total             4221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-398-28-39-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2404.0(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1513190