The first BETS radical cation salts with dicyanamide anion: Crystal growth, structure and conductivity study
Kushch, N.D.; Buravov, L.I.; Chekhlov, А.N.; Spitsina, N.G.; Kushch, P.P.; Yagubskii, E.B.; Herdtweck, E.; Kobayashi, A.; Journal of Solid State Chemistry 184 (2011) 3074–3079; doi:10.1016/j.jssc.2011.09.001

data_1563120
_publ_section_title
;
 The first BETS radical cation salts with dicyanamide anion: Crystal
 growth, structure and conductivity study
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              3074
_journal_page_last               3079
_journal_paper_doi               10.1016/j.jssc.2011.09.001
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         '2(C10 H8 S4 Se4)+ [N(C N)2]- 3.6(H2 O)'
_chemical_formula_sum            'C22 H23.2 N3 O3.6 S8 Se8'
_chemical_formula_weight         1275.40
_chemical_name_common            'theta-(BETS)2[N(CN)2] 3.6H2O'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 98.18(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   17.470(2)
_cell_length_b                   4.2876(5)
_cell_length_c                   11.488(1)
_cell_measurement_reflns_used    3334
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.18
_cell_volume                     851.75(16)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8576
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.108
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.2000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker (2008b)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.486
_exptl_crystal_description       plate
_exptl_crystal_F_000             605
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1554
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.707
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_obs          0.0309
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0115P)^2^+1.2900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0897
_refine_ls_wR_factor_obs         0.0568
_reflns_number_observed          1092
_reflns_number_total             1554
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            JSSC-2011-184-3074.CIF
_cod_data_source_block           k12
_cod_original_cell_volume        851.8(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1563120