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_1563119
_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]- 2(H2 O)'
_chemical_formula_sum            'C22 H20 N3 O2 S8 Se8'
_chemical_formula_weight         1246.65
_chemical_name_common            'alpha"-(BETS)2[N(CN)2] 2(H2O)'
_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                 99.85(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.506(1)
_cell_length_b                   4.3356(5)
_cell_length_c                   23.061(2)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      1.79
_cell_volume                     1724.5(3)
_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      123(1)
_diffrn_detector                 'CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48857
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    8.991
_exptl_absorpt_correction_T_max  0.6400
_exptl_absorpt_correction_T_min  0.0800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker (2008b)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.401
_exptl_crystal_description       plate
_exptl_crystal_F_000             1178
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.105
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.313
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_obs          0.0256
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+2.0600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0745
_refine_ls_wR_factor_obs         0.0647
_reflns_number_observed          2627
_reflns_number_total             3113
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            JSSC-2011-184-3074.CIF
_cod_data_source_block           k11
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1563119