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_1513193
_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            'C21 H12 F3 N6 Ni S4'
_chemical_formula_weight         592.32
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                68.276(5)
_cell_angle_beta                 84.803(6)
_cell_angle_gamma                88.484(6)
_cell_formula_units_Z            2
_cell_length_a                   7.605(4)
_cell_length_b                   11.701(5)
_cell_length_c                   14.586(7)
_cell_measurement_reflns_used    8687
_cell_measurement_temperature    296(2)
_cell_volume                     1200.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8687
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick-shaped
_exptl_crystal_F_000             598
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                2236
_reflns_number_total             4181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-398-28-39-5.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1513193